LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.08347 6.08347 6.08347 Created orthogonal box = (0 0 0) to (7.4507 4.30166 203.713) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.93426 8.60332 10.5369 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.4319 ghost atom cutoff = 17.4319 binsize = 8.71595, bins = 1 1 24 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) = 4.441 | 4.441 | 4.441 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -197.68549 -197.68549 190.77552 -267.68748 -267.68748 1107.7015 -197.68549 0 100 -197.90354 -197.90354 3.3713526 18.115456 18.115456 -26.116854 -197.90354 0 200 -197.90647 -197.90647 24.644021 31.651107 31.651107 10.629847 -197.90647 0 300 -197.90783 -197.90783 5.2727755 9.7376187 9.7376187 -3.6569108 -197.90783 0 400 -197.90945 -197.90945 -2.6925429 -16.061791 -16.061791 24.045953 -197.90945 0 500 -197.90979 -197.90979 9.4780919 3.8585626 3.8585626 20.717151 -197.90979 0 600 -197.9101 -197.9101 7.5250846 2.9995555 2.9995555 16.576143 -197.9101 0 700 -197.91032 -197.91032 4.2031223 1.5142785 1.5142785 9.5808098 -197.91032 0 800 -197.91082 -197.91082 -0.18249056 -0.0095504661 -0.0095475716 -0.52837363 -197.91082 0 900 -197.91087 -197.91087 -1.9252761 -2.6091149 -2.6091067 -0.55760665 -197.91087 0 1000 -197.91088 -197.91088 0.16660755 -0.083026535 -0.083090799 0.66593999 -197.91088 0 1100 -198.0892 -198.0892 -14.082866 79.200948 59.126114 -180.57566 -198.0892 0 1200 -198.21117 -198.21117 -50.738263 -23.453493 -38.533683 -90.227613 -198.21117 0 1300 -198.24037 -198.24037 -0.26254591 -14.784805 -42.118601 56.115768 -198.24037 0 1400 -198.26303 -198.26303 29.136441 11.8987 8.2382914 67.272331 -198.26303 0 1500 -198.27827 -198.27827 17.050205 3.8825051 -3.1913814 50.459492 -198.27827 0 1600 -198.28414 -198.28414 9.4884336 18.845116 20.57617 -10.955985 -198.28414 0 1700 -198.28622 -198.28622 -3.0303112 -7.8300181 -20.528121 19.267206 -198.28622 0 1800 -198.29467 -198.29467 -12.124475 5.5199315 2.2588613 -44.152218 -198.29467 0 1900 -198.29694 -198.29694 38.096579 52.185166 32.59433 29.510242 -198.29694 0 2000 -198.2997 -198.2997 -0.07136354 -2.9604601 -6.6152014 9.3615709 -198.2997 0 2100 -198.30096 -198.30096 1.651866 -2.6521752 6.7657137 0.84205934 -198.30096 0 2200 -198.30135 -198.30135 6.2581226 0.64162939 3.2371177 14.895621 -198.30135 0 2300 -198.30376 -198.30376 -1.0526694 1.4243254 -15.370182 10.787848 -198.30376 0 2400 -198.30434 -198.30434 5.7680225 2.872108 9.6084956 4.8234639 -198.30434 0 2500 -198.30451 -198.30451 -0.86092489 -1.8199218 -0.98982474 0.22697186 -198.30451 0 2600 -198.30464 -198.30464 1.7920263 2.1012835 -0.87588702 4.1506825 -198.30464 0 2700 -198.30469 -198.30469 0.63298379 1.0616971 0.95344568 -0.11619144 -198.30469 0 2800 -198.30472 -198.30472 -0.18421943 -0.40658388 -0.60748797 0.46141355 -198.30472 0 2900 -198.30475 -198.30475 -2.1416955 -0.75332653 -3.2135891 -2.458171 -198.30475 0 3000 -198.30478 -198.30478 -1.7486186 -0.56817408 -2.8022051 -1.8754767 -198.30478 0 3100 -198.3048 -198.3048 -0.88968063 -0.9120634 -0.22724095 -1.5297375 -198.3048 0 3200 -198.30481 -198.30481 1.0211056 1.5222789 0.26472246 1.2763155 -198.30481 0 3300 -198.30483 -198.30483 0.37041559 -0.13633267 0.7984771 0.44910234 -198.30483 0 3400 -198.30484 -198.30484 0.7217222 0.24065733 0.0076507988 1.9168585 -198.30484 0 3500 -198.30485 -198.30485 0.027869544 -0.16498066 0.15032246 0.098266833 -198.30485 0 3600 -198.30486 -198.30486 0.12994345 0.49999736 1.0410679 -1.1512349 -198.30486 0 3700 -198.30487 -198.30487 0.084245691 0.72406081 0.16128363 -0.63260737 -198.30487 0 3800 -198.30488 -198.30488 0.44727277 0.084893013 0.41455151 0.84237379 -198.30488 0 3900 -198.30489 -198.30489 -0.32013258 -0.18437717 -0.71607533 -0.059945238 -198.30489 0 4000 -198.30489 -198.30489 0.40209005 0.36004248 0.45710335 0.38912433 -198.30489 0 4100 -198.30492 -198.30492 -0.25569961 -0.63095554 1.0580859 -1.1942292 -198.30492 0 4200 -198.30492 -198.30492 -0.36721103 0.73513298 -1.4634737 -0.37329234 -198.30492 0 4300 -198.30493 -198.30493 -1.4266315 0.95289157 -3.3275866 -1.9051994 -198.30493 0 4400 -198.30493 -198.30493 0.051798472 0.18831454 -0.044470012 0.011550883 -198.30493 0 4500 -198.30494 -198.30494 0.22422805 0.30121783 0.13003381 0.24143251 -198.30494 0 4600 -198.30494 -198.30494 -0.019678207 -0.044973983 0.37282063 -0.38688126 -198.30494 0 4700 -198.30494 -198.30494 -0.31839393 -0.87011765 -0.18737923 0.10231509 -198.30494 0 4800 -198.30495 -198.30495 0.19468624 -0.0030035424 0.1753343 0.41172795 -198.30495 0 4900 -198.30495 -198.30495 0.11214514 0.16523219 0.19974493 -0.028541709 -198.30495 0 5000 -198.30495 -198.30495 0.23473901 0.29968803 0.32311205 0.08141695 -198.30495 0 5002 -198.30495 -198.30495 -0.019470517 -0.019753427 -0.031568021 -0.0070901028 -198.30495 0 Loop time of 206.465 on 1 procs for 5002 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -197.685494949 -198.304951717 -198.304951718 Force two-norm initial, final = 4.94436 0.00048696 Force max component initial, final = 4.51403 0.000129043 Final line search alpha, max atom move = 1 0.000129043 Iterations, force evaluations = 5002 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.26 | 157.26 | 157.26 | 0.0 | 76.17 Neigh | 36.267 | 36.267 | 36.267 | 0.0 | 17.57 Comm | 5.4863 | 5.4863 | 5.4863 | 0.0 | 2.66 Output | 0.039087 | 0.039087 | 0.039087 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.415 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 4296 Dangerous builds = 3494 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 : 5002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5002 -198.28763 -198.28763 -18.656431 -553.2122 498.9539 -1.7109917 -198.28763 0 5100 -198.30158 -198.30158 1.3750444 1.3213231 -3.4208781 6.2246884 -198.30158 0 5200 -198.30185 -198.30185 -4.9170603 -2.8767663 -13.002529 1.1281143 -198.30185 0 5300 -198.30195 -198.30195 -0.002071529 -0.78469606 -5.7156529 6.4941344 -198.30195 0 5400 -198.30203 -198.30203 1.9298164 2.5018591 2.3049795 0.98261077 -198.30203 0 5500 -198.30209 -198.30209 3.4731488 3.1648162 2.2347472 5.019883 -198.30209 0 5600 -198.30215 -198.30215 -2.1016148 -5.3331635 6.4469006 -7.4185816 -198.30215 0 5700 -198.30222 -198.30222 -2.3296948 -4.2494703 -1.8173038 -0.92231035 -198.30222 0 5800 -198.30224 -198.30224 2.4731076 2.8530694 3.9443015 0.62195203 -198.30224 0 5900 -198.30226 -198.30226 -0.3188368 -2.3564631 -0.91345325 2.3134059 -198.30226 0 6000 -198.30227 -198.30227 -0.60103986 -1.027261 -1.0179365 0.24207786 -198.30227 0 6100 -198.30227 -198.30227 2.1489323 1.8340201 2.2620351 2.3507418 -198.30227 0 6200 -198.30229 -198.30229 -0.47445115 0.55619654 -0.28571235 -1.6938376 -198.30229 0 6300 -198.3023 -198.3023 0.70488863 -0.08802467 0.17319631 2.0294943 -198.3023 0 6400 -198.3023 -198.3023 1.2956062 0.68854146 0.73341656 2.4648605 -198.3023 0 6500 -198.30232 -198.30232 0.99732252 -1.9916472 4.8887739 0.09484082 -198.30232 0 6600 -198.30234 -198.30234 -0.92847153 0.14029418 -0.71837597 -2.2073328 -198.30234 0 6700 -198.30234 -198.30234 -1.1302588 -0.68363775 -0.58699491 -2.1201437 -198.30234 0 6800 -198.30234 -198.30234 0.3229374 0.26193123 0.2702033 0.43667766 -198.30234 0 6900 -198.30235 -198.30235 -0.17227305 -0.2068696 -0.20126066 -0.10868889 -198.30235 0 7000 -198.30235 -198.30235 0.037996986 0.2046889 0.080671092 -0.17136904 -198.30235 0 7100 -198.30235 -198.30235 0.32845703 0.49379611 0.27728746 0.21428753 -198.30235 0 7200 -198.30235 -198.30235 -0.073059642 -0.1068884 0.07792682 -0.19021735 -198.30235 0 7300 -198.30235 -198.30235 -0.22097617 -0.069239768 -0.084347268 -0.50934147 -198.30235 0 7400 -198.30235 -198.30235 0.21058938 0.28372786 0.25642103 0.091619259 -198.30235 0 7500 -198.30235 -198.30235 0.035599247 -0.16162525 0.091385603 0.17703739 -198.30235 0 7600 -198.30235 -198.30235 0.023165716 0.059864769 -0.067254133 0.076886512 -198.30235 0 7700 -198.30235 -198.30235 -0.073844057 -0.096724222 -0.10393151 -0.020876441 -198.30235 0 7800 -198.30235 -198.30235 -0.0048137161 0.0059075242 0.0069363471 -0.027285019 -198.30235 0 7900 -198.30235 -198.30235 0.02627643 0.055386149 0.014692055 0.0087510858 -198.30235 0 8000 -198.30235 -198.30235 0.016739711 0.016305719 0.023410983 0.010502432 -198.30235 0 8100 -198.30235 -198.30235 -0.00073092114 0.0064013993 0.0091809075 -0.01777507 -198.30235 0 8200 -198.30235 -198.30235 0.0067991107 -0.0079978205 -0.0055508769 0.033946029 -198.30235 0 8300 -198.30235 -198.30235 0.0077863986 -0.0015753038 -0.00068488187 0.025619381 -198.30235 0 8400 -198.30235 -198.30235 0.011712058 -0.0016749496 1.0281988e-05 0.036800843 -198.30235 0 8500 -198.30235 -198.30235 0.019526607 -0.004102119 -0.0016527305 0.06433467 -198.30235 0 8600 -198.30235 -198.30235 0.0087728614 -0.0039824913 0.012656208 0.017644868 -198.30235 0 8700 -198.30235 -198.30235 -0.0099175703 -0.0054475829 0.010404973 -0.034710101 -198.30235 0 8800 -198.30235 -198.30235 -0.068585205 -0.065410074 -0.053582816 -0.086762724 -198.30235 0 8900 -198.30235 -198.30235 0.0012273969 0.0019485745 0.0014399339 0.00029368232 -198.30235 0 9000 -198.30235 -198.30235 0.00085036516 -0.001781605 -0.0048101344 0.0091428349 -198.30235 0 9100 -198.30235 -198.30235 0.0011265098 -0.005775802 -0.0021186546 0.011273986 -198.30235 0 9200 -198.30235 -198.30235 0.0002610786 0.0015961788 0.00082392038 -0.0016368634 -198.30235 0 9218 -198.30235 -198.30235 -2.3732637e-06 2.072692e-05 -3.7448599e-05 9.6018875e-06 -198.30235 0 Loop time of 153.198 on 1 procs for 4216 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.287625874 -198.302350787 -198.302350787 Force two-norm initial, final = 3.03667 3.7583e-06 Force max component initial, final = 2.25447 5.67248e-07 Final line search alpha, max atom move = 0.5 2.83624e-07 Iterations, force evaluations = 4216 8430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.43 | 131.43 | 131.43 | 0.0 | 85.79 Neigh | 12.867 | 12.867 | 12.867 | 0.0 | 8.40 Comm | 2.9715 | 2.9715 | 2.9715 | 0.0 | 1.94 Output | 0.0020406 | 0.0020406 | 0.0020406 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.931 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 1459 Dangerous builds = 1122 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9218 -198.30235 -198.30235 -2.3732598e-06 2.0726923e-05 -3.7448623e-05 9.6019208e-06 -198.30235 0 9223 -198.30235 -198.30235 -1.6997837e-05 5.1347083e-05 -1.0530672e-05 -9.1809923e-05 -198.30235 0 Loop time of 0.185605 on 1 procs for 5 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.302350787 -198.302350787 -198.302350787 Force two-norm initial, final = 1.62465e-06 9.99446e-07 Force max component initial, final = 3.17498e-07 3.73987e-07 Final line search alpha, max atom move = 0.5 1.86993e-07 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18353 | 0.18353 | 0.18353 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4305e-05 | 1.4305e-05 | 1.4305e-05 | 0.0 | 0.01 Other | | 0.00165 | | | 0.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9223 -198.29678 -198.29678 -2.4215234 -67.740016 56.514229 3.9612162 -198.29678 0 9300 -198.29689 -198.29689 0.24090873 0.35993872 0.33252138 0.030266104 -198.29689 0 9400 -198.2969 -198.2969 0.25742927 0.46689759 0.45290475 -0.14751454 -198.2969 0 9500 -198.2969 -198.2969 0.23415689 0.3999118 0.36823422 -0.065675338 -198.2969 0 9600 -198.2969 -198.2969 -0.035085865 0.0045569297 -0.0013359499 -0.10847857 -198.2969 0 9700 -198.2969 -198.2969 -0.020022301 -0.034287574 -0.013436 -0.012343328 -198.2969 0 9800 -198.2969 -198.2969 0.01268981 0.0065120463 0.020210582 0.011346803 -198.2969 0 9900 -198.2969 -198.2969 0.060579508 0.099697217 0.040047758 0.041993549 -198.2969 0 10000 -198.2969 -198.2969 -6.3764169e-05 0.00649513 0.0014021264 -0.0080885489 -198.2969 0 10100 -198.2969 -198.2969 -4.3096873e-05 0.00012184919 0.00048804129 -0.00073918109 -198.2969 0 10200 -198.2969 -198.2969 -8.9955524e-08 -7.3135838e-08 -1.9023831e-07 -6.4924202e-09 -198.2969 0 10212 -198.2969 -198.2969 -1.1668449e-08 -1.0822523e-08 -1.2632714e-08 -1.1550111e-08 -198.2969 0 Loop time of 32.2514 on 1 procs for 989 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 = -198.296781006 -198.296895709 -198.296895709 Force two-norm initial, final = 0.359827 1.00707e-10 Force max component initial, final = 0.275938 5.14386e-11 Final line search alpha, max atom move = 1 5.14386e-11 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.06 | 30.06 | 30.06 | 0.0 | 93.20 Neigh | 0.092268 | 0.092268 | 0.092268 | 0.0 | 0.29 Comm | 0.60221 | 0.60221 | 0.60221 | 0.0 | 1.87 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.039606 | 0.039606 | 0.039606 | 0.0 | 0.12 Other | | 1.457 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 10212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10212 -198.28237 -198.28237 -0.064630837 -71.774442 52.615873 18.964676 -198.28237 0 10300 -198.28256 -198.28256 0.10140733 0.092678282 0.36365746 -0.15211376 -198.28256 0 10400 -198.28256 -198.28256 0.29175635 0.060564247 0.092359571 0.72234522 -198.28256 0 10500 -198.28256 -198.28256 0.29401207 0.076573463 0.139126 0.66633674 -198.28256 0 10600 -198.28256 -198.28256 -0.0023952586 0.022641745 0.013017196 -0.042844718 -198.28256 0 10700 -198.28256 -198.28256 -0.029360698 0.0020005485 -0.023316401 -0.066766242 -198.28256 0 10800 -198.28256 -198.28256 0.011697778 0.0063753104 0.022342471 0.0063755532 -198.28256 0 10831 -198.28256 -198.28256 0.00078042266 0.0018012703 0.0026047514 -0.0020647537 -198.28256 0 Loop time of 19.728 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.282366705 -198.282558902 -198.282558902 Force two-norm initial, final = 0.371232 2.43592e-05 Force max component initial, final = 0.292365 1.06065e-05 Final line search alpha, max atom move = 1 1.06065e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.305 | 18.305 | 18.305 | 0.0 | 92.79 Neigh | 0.36842 | 0.36842 | 0.36842 | 0.0 | 1.87 Comm | 0.3493 | 0.3493 | 0.3493 | 0.0 | 1.77 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.042269 | 0.042269 | 0.042269 | 0.0 | 0.21 Other | | 0.6628 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 10831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10831 -198.26263 -198.26263 4.2718341 -67.479448 50.69205 29.6029 -198.26263 0 10900 -198.26289 -198.26289 0.58386033 0.39661149 1.1291485 0.22582103 -198.26289 0 11000 -198.2629 -198.2629 -0.47737763 -0.47700806 -0.63526723 -0.31985761 -198.2629 0 11100 -198.2629 -198.2629 0.021028959 0.32590502 0.076145616 -0.33896376 -198.2629 0 11200 -198.2629 -198.2629 0.008862373 0.055478939 -0.025481817 -0.003410002 -198.2629 0 11300 -198.2629 -198.2629 0.0027166425 0.00051803944 0.0028585565 0.0047733317 -198.2629 0 11400 -198.2629 -198.2629 0.00069777263 -9.0787007e-05 0.0020796446 0.00010446034 -198.2629 0 11500 -198.2629 -198.2629 1.2986566e-06 1.2257217e-05 2.5537585e-07 -8.616623e-06 -198.2629 0 11600 -198.2629 -198.2629 -4.1185464e-08 1.3659548e-07 2.3574611e-09 -2.6250933e-07 -198.2629 0 11700 -198.2629 -198.2629 1.1659825e-07 1.0943843e-07 1.6141834e-07 7.8937964e-08 -198.2629 0 11800 -198.2629 -198.2629 2.415776e-08 1.9402708e-08 2.6372296e-08 2.6698277e-08 -198.2629 0 11900 -198.2629 -198.2629 -1.9955424e-08 -3.7953346e-08 1.2338098e-08 -3.4251023e-08 -198.2629 0 11986 -198.2629 -198.2629 3.9700855e-11 2.3992206e-10 4.0016175e-10 -5.2098125e-10 -198.2629 0 Loop time of 36.7599 on 1 procs for 1155 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.262626884 -198.262899849 -198.262899849 Force two-norm initial, final = 0.36544 5.20031e-12 Force max component initial, final = 0.27487 2.12198e-12 Final line search alpha, max atom move = 1 2.12198e-12 Iterations, force evaluations = 1155 2309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.221 | 34.221 | 34.221 | 0.0 | 93.09 Neigh | 0.61921 | 0.61921 | 0.61921 | 0.0 | 1.68 Comm | 0.63508 | 0.63508 | 0.63508 | 0.0 | 1.73 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.0029342 | 0.0029342 | 0.0029342 | 0.0 | 0.01 Other | | 1.282 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 11986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11986 -198.24117 -198.24117 6.4370184 -59.148051 42.15375 36.305356 -198.24117 0 12000 -198.24141 -198.24141 1.1048047 4.9726532 2.1002635 -3.7585027 -198.24141 0 12100 -198.24146 -198.24146 0.70674798 -0.23976644 0.73583932 1.6241711 -198.24146 0 12200 -198.24146 -198.24146 -0.15475152 -0.15168841 -0.48145249 0.16888634 -198.24146 0 12300 -198.24146 -198.24146 -0.028555022 -0.026446284 -0.029472408 -0.029746374 -198.24146 0 12400 -198.24146 -198.24146 -0.0083112636 -0.011225378 -0.022698534 0.0089901208 -198.24146 0 12500 -198.24146 -198.24146 -0.0026336668 -0.0065147063 -0.002767117 0.001380823 -198.24146 0 12534 -198.24146 -198.24146 -0.0019527727 -0.0033139521 -0.00041156844 -0.0021327977 -198.24146 0 Loop time of 17.9523 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.241171351 -198.241463531 -198.241463531 Force two-norm initial, final = 0.332238 2.04189e-05 Force max component initial, final = 0.240941 1.35048e-05 Final line search alpha, max atom move = 1 1.35048e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.127 | 16.127 | 16.127 | 0.0 | 89.83 Neigh | 0.74986 | 0.74986 | 0.74986 | 0.0 | 4.18 Comm | 0.27607 | 0.27607 | 0.27607 | 0.0 | 1.54 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.01 Other | | 0.7971 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 92 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12534 -198.22113 -198.22113 7.5446868 -49.460027 35.911635 36.182453 -198.22113 0 12600 -198.22138 -198.22138 0.80314038 1.2434519 0.54140657 0.62456263 -198.22138 0 12700 -198.22138 -198.22138 0.70174237 -0.54898853 0.3292805 2.3249351 -198.22138 0 12800 -198.22139 -198.22139 0.47942802 0.46160086 0.78181749 0.1948657 -198.22139 0 12900 -198.22139 -198.22139 -0.018075231 -0.034058082 -0.0042125981 -0.015955014 -198.22139 0 13000 -198.22139 -198.22139 0.023585384 0.030473503 0.032386464 0.0078961854 -198.22139 0 13100 -198.22139 -198.22139 0.0039790668 0.0090441052 0.0045521227 -0.0016590274 -198.22139 0 13200 -198.22139 -198.22139 0.00033444117 0.00079772747 0.00053159439 -0.00032599836 -198.22139 0 13300 -198.22139 -198.22139 -4.0329463e-06 8.7203137e-06 -3.5083818e-06 -1.7310771e-05 -198.22139 0 13400 -198.22139 -198.22139 3.5321414e-08 -6.7526221e-08 1.1428633e-07 5.9204134e-08 -198.22139 0 13500 -198.22139 -198.22139 4.6639899e-11 -1.1327223e-09 6.4564871e-10 6.2699324e-10 -198.22139 0 13533 -198.22139 -198.22139 4.143462e-10 -8.5201591e-12 5.817537e-10 6.6980507e-10 -198.22139 0 Loop time of 32.044 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.221133412 -198.221386345 -198.221386345 Force two-norm initial, final = 0.290843 4.28822e-12 Force max component initial, final = 0.201488 2.72841e-12 Final line search alpha, max atom move = 1 2.72841e-12 Iterations, force evaluations = 999 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.707 | 29.707 | 29.707 | 0.0 | 92.71 Neigh | 0.86565 | 0.86565 | 0.86565 | 0.0 | 2.70 Comm | 0.41727 | 0.41727 | 0.41727 | 0.0 | 1.30 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.022961 | 0.022961 | 0.022961 | 0.0 | 0.07 Other | | 1.03 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 102 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 : 13533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13533 -198.20494 -198.20494 5.3045915 -39.251235 26.251019 28.91399 -198.20494 0 13600 -198.2051 -198.2051 -0.53448324 -0.77906732 -0.60232371 -0.2220587 -198.2051 0 13700 -198.2051 -198.2051 0.016391755 -0.0308008 0.01530754 0.064668527 -198.2051 0 13800 -198.20511 -198.20511 0.0028748119 0.006589529 -0.0072802849 0.0093151914 -198.20511 0 13899 -198.20511 -198.20511 0.0011836734 -0.0016969174 0.0039106365 0.001337301 -198.20511 0 Loop time of 12.0274 on 1 procs for 366 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.204944542 -198.205105092 -198.205105092 Force two-norm initial, final = 0.226824 1.82546e-05 Force max component initial, final = 0.15991 1.59303e-05 Final line search alpha, max atom move = 1 1.59303e-05 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.787 | 10.787 | 10.787 | 0.0 | 89.69 Neigh | 0.59273 | 0.59273 | 0.59273 | 0.0 | 4.93 Comm | 0.12415 | 0.12415 | 0.12415 | 0.0 | 1.03 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.00 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.01 Other | | 0.5227 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 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 : 13899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13899 -198.19426 -198.19426 3.5321143 -24.809414 16.247514 19.158243 -198.19426 0 13900 -198.19428 -198.19428 -3.9907586 -3.2015225 -0.055874178 -8.7148791 -198.19428 0 14000 -198.19433 -198.19433 0.0064698599 -0.1288732 0.22254661 -0.074263836 -198.19433 0 14100 -198.19433 -198.19433 -0.066457365 -0.14256116 -0.29472684 0.23791591 -198.19433 0 14200 -198.19433 -198.19433 0.0037904849 0.018875402 0.006456065 -0.013960012 -198.19433 0 14300 -198.19433 -198.19433 -0.005540322 -0.016237013 -0.0050192176 0.0046352646 -198.19433 0 14400 -198.19433 -198.19433 -0.014512703 -0.03272245 -0.0042106761 -0.0066049828 -198.19433 0 14500 -198.19433 -198.19433 -0.0015740001 -0.0027664594 0.00084545926 -0.0028010002 -198.19433 0 14550 -198.19433 -198.19433 0.0026288014 -0.00055482922 0.0012281581 0.0072130753 -198.19433 0 Loop time of 20.7178 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 = -198.194263012 -198.194332892 -198.194332892 Force two-norm initial, final = 0.14471 3.98271e-05 Force max component initial, final = 0.101078 2.93862e-05 Final line search alpha, max atom move = 1 2.93862e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.114 | 19.114 | 19.114 | 0.0 | 92.26 Neigh | 0.46204 | 0.46204 | 0.46204 | 0.0 | 2.23 Comm | 0.34801 | 0.34801 | 0.34801 | 0.0 | 1.68 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.021959 | 0.021959 | 0.021959 | 0.0 | 0.11 Other | | 0.7712 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 44 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14550 -198.19017 -198.19017 1.3737472 -9.3018913 5.9273674 7.4957655 -198.19017 0 14600 -198.19018 -198.19018 0.37328118 0.45252348 0.35662385 0.3106962 -198.19018 0 14700 -198.19018 -198.19018 -0.11872621 -0.10043487 -0.045399104 -0.21034465 -198.19018 0 14800 -198.19018 -198.19018 0.025920073 -0.026892722 0.0019296672 0.10272327 -198.19018 0 14900 -198.19018 -198.19018 -0.00046339515 0.0014476232 -0.0037487255 0.00091091688 -198.19018 0 15000 -198.19018 -198.19018 4.4346848e-07 -2.3711791e-06 -1.3315287e-06 5.0331132e-06 -198.19018 0 15075 -198.19018 -198.19018 -4.363032e-07 -7.9945692e-07 -3.542795e-07 -1.5517318e-07 -198.19018 0 Loop time of 16.4698 on 1 procs for 525 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190168798 -198.190180878 -198.190180878 Force two-norm initial, final = 0.0547403 3.80883e-09 Force max component initial, final = 0.0378989 3.25744e-09 Final line search alpha, max atom move = 1 3.25744e-09 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.486 | 15.486 | 15.486 | 0.0 | 94.03 Neigh | 0.091648 | 0.091648 | 0.091648 | 0.0 | 0.56 Comm | 0.13562 | 0.13562 | 0.13562 | 0.0 | 0.82 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.00 Modify | 0.0013828 | 0.0013828 | 0.0013828 | 0.0 | 0.01 Other | | 0.7551 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15075 -198.19324 -198.19324 -0.57278799 7.3136041 -4.461165 -4.570803 -198.19324 0 15100 -198.19325 -198.19325 0.039052141 -0.11126337 -0.043306105 0.2717259 -198.19325 0 15200 -198.19325 -198.19325 -0.013409845 0.0064247234 -0.04088146 -0.005772799 -198.19325 0 15300 -198.19325 -198.19325 0.13408164 0.18084432 0.17709149 0.044309105 -198.19325 0 15400 -198.19325 -198.19325 0.010307604 0.012788438 0.014106967 0.0040274057 -198.19325 0 15500 -198.19325 -198.19325 0.00054190467 0.000611862 0.00051554102 0.00049831099 -198.19325 0 15600 -198.19325 -198.19325 6.8758663e-06 1.4988662e-05 6.3659427e-07 5.0023425e-06 -198.19325 0 15700 -198.19325 -198.19325 9.5697531e-09 -1.262069e-08 -1.8619661e-08 5.994961e-08 -198.19325 0 15800 -198.19325 -198.19325 -2.3620725e-08 -2.3680125e-08 -1.3918533e-08 -3.3263516e-08 -198.19325 0 15900 -198.19325 -198.19325 -6.8931006e-09 -1.325566e-08 2.9035033e-09 -1.0327145e-08 -198.19325 0 15946 -198.19325 -198.19325 2.9757541e-10 4.6898858e-10 -3.3454843e-10 7.5828607e-10 -198.19325 0 Loop time of 27.2788 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.193240929 -198.193247108 -198.193247108 Force two-norm initial, final = 0.0398571 4.52289e-12 Force max component initial, final = 0.0297983 3.08958e-12 Final line search alpha, max atom move = 1 3.08958e-12 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.486 | 25.486 | 25.486 | 0.0 | 93.43 Neigh | 0.17245 | 0.17245 | 0.17245 | 0.0 | 0.63 Comm | 0.4392 | 0.4392 | 0.4392 | 0.0 | 1.61 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0019848 | 0.0019848 | 0.0019848 | 0.0 | 0.01 Other | | 1.179 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 15946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15946 -198.20314 -198.20314 -3.8741161 20.677852 -15.252942 -17.047258 -198.20314 0 16000 -198.20319 -198.20319 -1.6120242 -1.8244898 -1.0974456 -1.9141373 -198.20319 0 16100 -198.20319 -198.20319 -0.344127 -0.21513474 -1.0937665 0.27652023 -198.20319 0 16200 -198.20319 -198.20319 0.049954359 0.0066224765 -0.1097078 0.2529484 -198.20319 0 16300 -198.20319 -198.20319 -0.14011758 -0.15051554 -0.14028747 -0.12954972 -198.20319 0 16400 -198.20319 -198.20319 -0.0036530612 0.0030053989 -0.00044097202 -0.013523611 -198.20319 0 16500 -198.20319 -198.20319 0.0059683232 0.0056511356 0.0052671086 0.0069867255 -198.20319 0 16600 -198.20319 -198.20319 -0.0014770324 -0.0022002097 -0.0028114135 0.00058052613 -198.20319 0 16700 -198.20319 -198.20319 0.00013642776 0.00089957095 -0.00086884031 0.00037855265 -198.20319 0 16800 -198.20319 -198.20319 1.6347505e-07 3.8034595e-06 1.5414677e-06 -4.8545021e-06 -198.20319 0 16900 -198.20319 -198.20319 -6.2127904e-10 -2.4828232e-09 -2.213236e-09 2.8322221e-09 -198.20319 0 16952 -198.20319 -198.20319 -5.3357417e-09 -1.2942759e-08 -1.8644393e-09 -1.2000269e-09 -198.20319 0 Loop time of 31.382 on 1 procs for 1006 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.203137075 -198.203192959 -198.203192959 Force two-norm initial, final = 0.126414 5.36202e-11 Force max component initial, final = 0.0842487 5.27255e-11 Final line search alpha, max atom move = 1 5.27255e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.035 | 29.035 | 29.035 | 0.0 | 92.52 Neigh | 0.24693 | 0.24693 | 0.24693 | 0.0 | 0.79 Comm | 0.47094 | 0.47094 | 0.47094 | 0.0 | 1.50 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.022576 | 0.022576 | 0.022576 | 0.0 | 0.07 Other | | 1.606 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 16952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16952 -198.21887 -198.21887 -6.2867568 33.740474 -25.162745 -27.437999 -198.21887 0 17000 -198.219 -198.219 0.14057869 -0.0039970086 -0.40401498 0.82974807 -198.219 0 17100 -198.21901 -198.21901 0.34705188 -0.076249611 0.14898454 0.9684207 -198.21901 0 17200 -198.21901 -198.21901 -0.12536505 -0.3718743 0.044554087 -0.048774949 -198.21901 0 17300 -198.21901 -198.21901 -0.0013107636 -0.0014286554 -0.00064200447 -0.001861631 -198.21901 0 17400 -198.21901 -198.21901 -8.1034107e-05 0.001512709 0.001703505 -0.0034593163 -198.21901 0 17500 -198.21901 -198.21901 -0.00060446023 0.0002137464 -0.0024341504 0.00040702329 -198.21901 0 17600 -198.21901 -198.21901 0.0015472918 0.0010164626 0.0023189707 0.001306442 -198.21901 0 17700 -198.21901 -198.21901 9.6071528e-05 -0.00017558626 4.0698545e-05 0.0004231023 -198.21901 0 17800 -198.21901 -198.21901 1.0823829e-05 8.0793904e-06 1.3459293e-05 1.0932803e-05 -198.21901 0 17900 -198.21901 -198.21901 2.7487431e-08 4.3246819e-08 1.1512065e-07 -7.5905174e-08 -198.21901 0 18000 -198.21901 -198.21901 -1.6209353e-08 -2.4708252e-08 -1.5370928e-08 -8.5488783e-09 -198.21901 0 18100 -198.21901 -198.21901 6.032131e-10 1.1519506e-09 4.8335197e-10 1.7433676e-10 -198.21901 0 18112 -198.21901 -198.21901 2.6484014e-10 3.8560388e-11 7.8561424e-10 -2.9654207e-11 -198.21901 0 Loop time of 36.3525 on 1 procs for 1160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.218872963 -198.219014272 -198.219014272 Force two-norm initial, final = 0.205894 3.88328e-12 Force max component initial, final = 0.137466 3.20102e-12 Final line search alpha, max atom move = 1 3.20102e-12 Iterations, force evaluations = 1160 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.746 | 33.746 | 33.746 | 0.0 | 92.83 Neigh | 0.3544 | 0.3544 | 0.3544 | 0.0 | 0.97 Comm | 0.56674 | 0.56674 | 0.56674 | 0.0 | 1.56 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.00 Modify | 0.018815 | 0.018815 | 0.018815 | 0.0 | 0.05 Other | | 1.666 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 18112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18112 -198.2388 -198.2388 -8.1117948 46.484142 -34.741705 -36.077822 -198.2388 0 18200 -198.23903 -198.23903 -1.3481335 -2.0127769 -0.39752576 -1.634098 -198.23903 0 18300 -198.23904 -198.23904 0.71218945 0.2288653 2.2640985 -0.3563954 -198.23904 0 18400 -198.23904 -198.23904 0.44617408 0.79236024 -0.033805387 0.57996739 -198.23904 0 18500 -198.23904 -198.23904 0.016344644 0.045435266 0.020957727 -0.017359063 -198.23904 0 18600 -198.23904 -198.23904 -0.057841659 -0.0035357789 -0.069324664 -0.10066453 -198.23904 0 18700 -198.23904 -198.23904 -0.00067538137 -0.0071172482 -0.003906027 0.0089971311 -198.23904 0 18800 -198.23904 -198.23904 0.029322472 0.024826896 0.042780537 0.020359984 -198.23904 0 18900 -198.23904 -198.23904 -1.8970755e-05 -4.3658967e-05 -3.1724901e-05 1.8471602e-05 -198.23904 0 19000 -198.23904 -198.23904 -4.2619644e-08 -2.0394875e-07 9.4797319e-08 -1.8707502e-08 -198.23904 0 19078 -198.23904 -198.23904 4.263743e-10 -1.1168698e-10 5.1937132e-10 8.7143857e-10 -198.23904 0 Loop time of 31.1175 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.238800238 -198.239040388 -198.239040388 Force two-norm initial, final = 0.279792 6.46396e-12 Force max component initial, final = 0.189376 3.55049e-12 Final line search alpha, max atom move = 1 3.55049e-12 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.282 | 28.282 | 28.282 | 0.0 | 90.89 Neigh | 0.84238 | 0.84238 | 0.84238 | 0.0 | 2.71 Comm | 0.4598 | 0.4598 | 0.4598 | 0.0 | 1.48 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0022113 | 0.0022113 | 0.0022113 | 0.0 | 0.01 Other | | 1.531 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19078 -198.26067 -198.26067 -5.14012 58.596012 -41.952401 -32.063972 -198.26067 0 19100 -198.26091 -198.26091 -1.570273 -2.5731258 0.27945609 -2.4171493 -198.26091 0 19200 -198.26094 -198.26094 -1.5236504 -2.2742514 -1.9448512 -0.35184869 -198.26094 0 19300 -198.26094 -198.26094 0.19636202 1.317891 -0.19057419 -0.53823079 -198.26094 0 19400 -198.26095 -198.26095 0.32715602 0.36205628 0.6329182 -0.013506425 -198.26095 0 19500 -198.26095 -198.26095 0.026608033 0.042587912 0.039819848 -0.0025836609 -198.26095 0 19600 -198.26095 -198.26095 0.023574975 0.069936564 -0.033800005 0.034588365 -198.26095 0 19700 -198.26095 -198.26095 8.4185542e-05 0.031964366 -0.044161818 0.012450008 -198.26095 0 19800 -198.26095 -198.26095 -0.0071798134 0.051596729 -0.074049052 0.00091288346 -198.26095 0 19900 -198.26095 -198.26095 0.0034859061 0.0043360048 0.0064674914 -0.00034577773 -198.26095 0 20000 -198.26095 -198.26095 0.00097787618 0.0057414782 -0.00025336317 -0.0025544864 -198.26095 0 20100 -198.26095 -198.26095 0.00042294212 0.0038091969 0.00037472663 -0.0029150972 -198.26095 0 20200 -198.26095 -198.26095 -9.9951267e-07 3.407814e-06 2.7293011e-06 -9.1356531e-06 -198.26095 0 20300 -198.26095 -198.26095 -2.5867594e-06 5.6585124e-06 -9.2179603e-06 -4.2008303e-06 -198.26095 0 20400 -198.26095 -198.26095 -4.374519e-07 -1.14719e-06 3.060248e-07 -4.7119047e-07 -198.26095 0 20500 -198.26095 -198.26095 -1.413648e-08 -5.3520105e-09 -3.330987e-08 -3.7475607e-09 -198.26095 0 20600 -198.26095 -198.26095 5.3664756e-10 -1.3384053e-09 -8.1661028e-10 3.7649582e-09 -198.26095 0 20700 -198.26095 -198.26095 -1.1590922e-11 8.307133e-10 -1.6779054e-11 -8.4870701e-10 -198.26095 0 20746 -198.26095 -198.26095 7.7526723e-11 -5.0255436e-11 -1.0248314e-09 1.307667e-09 -198.26095 0 Loop time of 53.2928 on 1 procs for 1668 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.260672069 -198.260947188 -198.260947188 Force two-norm initial, final = 0.322733 6.84296e-12 Force max component initial, final = 0.238703 5.3275e-12 Final line search alpha, max atom move = 1 5.3275e-12 Iterations, force evaluations = 1668 3333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.797 | 48.797 | 48.797 | 0.0 | 91.56 Neigh | 1.2027 | 1.2027 | 1.2027 | 0.0 | 2.26 Comm | 0.86551 | 0.86551 | 0.86551 | 0.0 | 1.62 Output | 0.021129 | 0.021129 | 0.021129 | 0.0 | 0.04 Modify | 0.0044327 | 0.0044327 | 0.0044327 | 0.0 | 0.01 Other | | 2.402 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 154 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 : 20746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20746 -198.28146 -198.28146 -8.2987527 62.968483 -50.470102 -37.394639 -198.28146 0 20800 -198.28174 -198.28174 -0.57170249 -0.6426902 -2.6076928 1.5352756 -198.28174 0 20900 -198.28175 -198.28175 0.30239998 0.59358622 -0.4728425 0.78645622 -198.28175 0 21000 -198.28176 -198.28176 -0.043120304 -0.066749347 -0.060154199 -0.0024573647 -198.28176 0 21100 -198.28176 -198.28176 -0.02974196 -0.056602137 -0.034820043 0.0021962995 -198.28176 0 21200 -198.28176 -198.28176 -0.0011076462 -0.0014374555 -0.018710442 0.016824959 -198.28176 0 21300 -198.28176 -198.28176 -0.009721784 -0.027278182 -0.0050308661 0.0031436961 -198.28176 0 21400 -198.28176 -198.28176 0.0047872128 0.0088210338 0.0040278347 0.00151277 -198.28176 0 21500 -198.28176 -198.28176 0.00019619957 0.0012916466 -0.0012326779 0.00052962997 -198.28176 0 21600 -198.28176 -198.28176 -1.7604313e-05 -1.600089e-05 -3.5898842e-05 -9.132056e-07 -198.28176 0 21700 -198.28176 -198.28176 -1.3481942e-05 -1.6408686e-05 -7.1258688e-07 -2.3324553e-05 -198.28176 0 21745 -198.28176 -198.28176 -9.0736896e-06 -3.9877358e-06 -5.1607812e-06 -1.8072552e-05 -198.28176 0 Loop time of 33.531 on 1 procs for 999 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 = -198.281460356 -198.281761027 -198.281761027 Force two-norm initial, final = 0.36347 8.06884e-08 Force max component initial, final = 0.256503 7.36249e-08 Final line search alpha, max atom move = 1 7.36249e-08 Iterations, force evaluations = 999 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.637 | 30.637 | 30.637 | 0.0 | 91.37 Neigh | 0.72819 | 0.72819 | 0.72819 | 0.0 | 2.17 Comm | 0.61667 | 0.61667 | 0.61667 | 0.0 | 1.84 Output | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.00 Modify | 0.0034449 | 0.0034449 | 0.0034449 | 0.0 | 0.01 Other | | 1.545 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 132 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21745 -198.29766 -198.29766 -5.1991225 67.152354 -55.417578 -27.332143 -198.29766 0 21800 -198.29788 -198.29788 0.51546494 2.8028575 -1.2146982 -0.041764519 -198.29788 0 21900 -198.29789 -198.29789 0.017591151 -0.03011024 0.13021749 -0.047333794 -198.29789 0 22000 -198.29789 -198.29789 -0.0071771112 -0.023318728 0.0066783913 -0.0048909972 -198.29789 0 22100 -198.29789 -198.29789 0.07632215 0.015248488 0.086001428 0.12771654 -198.29789 0 22200 -198.29789 -198.29789 0.011713858 0.012888694 0.018165124 0.0040877552 -198.29789 0 22300 -198.29789 -198.29789 -0.0004146789 -0.00095374891 -0.00044457513 0.00015428735 -198.29789 0 22400 -198.29789 -198.29789 -0.00036391946 -0.00029924238 -7.428219e-05 -0.00071823382 -198.29789 0 22500 -198.29789 -198.29789 -3.9939234e-05 -5.6625895e-05 -1.402934e-05 -4.9162466e-05 -198.29789 0 22600 -198.29789 -198.29789 1.9020893e-07 -3.141606e-06 8.065042e-06 -4.3528092e-06 -198.29789 0 22700 -198.29789 -198.29789 -4.2954482e-08 1.1425538e-07 1.6732864e-07 -4.1044747e-07 -198.29789 0 22800 -198.29789 -198.29789 -6.9186596e-08 6.1032022e-08 8.2153381e-07 -1.0901256e-06 -198.29789 0 22900 -198.29789 -198.29789 -8.328231e-10 6.1710221e-09 -2.884693e-09 -5.7847983e-09 -198.29789 0 22987 -198.29789 -198.29789 -7.3750553e-10 -6.487336e-10 -5.7485399e-10 -9.88929e-10 -198.29789 0 Loop time of 41.619 on 1 procs for 1242 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 = -198.297662457 -198.29788779 -198.29788779 Force two-norm initial, final = 0.372391 7.24702e-12 Force max component initial, final = 0.273527 4.02842e-12 Final line search alpha, max atom move = 1 4.02842e-12 Iterations, force evaluations = 1242 2483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.033 | 39.033 | 39.033 | 0.0 | 93.79 Neigh | 0.46196 | 0.46196 | 0.46196 | 0.0 | 1.11 Comm | 0.5017 | 0.5017 | 0.5017 | 0.0 | 1.21 Output | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.00 Modify | 0.023774 | 0.023774 | 0.023774 | 0.0 | 0.06 Other | | 1.598 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22987 -198.30547 -198.30547 0.61390629 67.555939 -57.832584 -7.8816361 -198.30547 0 23000 -198.3056 -198.3056 0.63611192 1.2776654 -4.9510168 5.5816871 -198.3056 0 23100 -198.3056 -198.3056 -0.59480303 -0.31940595 -0.21636592 -1.2486372 -198.3056 0 23200 -198.3056 -198.3056 -0.0039585824 -0.032622393 0.014497963 0.0062486824 -198.3056 0 23300 -198.3056 -198.3056 0.0013948776 -0.015025607 -0.0032635768 0.022473816 -198.3056 0 23400 -198.3056 -198.3056 -0.0048885299 -0.0042240449 -0.0084412305 -0.0020003142 -198.3056 0 23500 -198.3056 -198.3056 -0.0025474309 -0.0026928366 -0.0019397748 -0.0030096814 -198.3056 0 Loop time of 17.144 on 1 procs for 513 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 = -198.305472782 -198.30560059 -198.30560059 Force two-norm initial, final = 0.363804 2.28529e-05 Force max component initial, final = 0.275159 1.22591e-05 Final line search alpha, max atom move = 1 1.22591e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.269 | 16.269 | 16.269 | 0.0 | 94.89 Neigh | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.90 Comm | 0.13462 | 0.13462 | 0.13462 | 0.0 | 0.79 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.021607 | 0.021607 | 0.021607 | 0.0 | 0.13 Other | | 0.5644 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 23500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23500 -198.30148 -198.30148 -1.2077595 55.823892 -61.28588 1.8387103 -198.30148 0 23600 -198.30158 -198.30158 0.0051703591 -0.0076884384 0.037406138 -0.014206622 -198.30158 0 23700 -198.30158 -198.30158 -0.050007205 0.082635004 -0.082595394 -0.15006122 -198.30158 0 23800 -198.30158 -198.30158 -0.017883804 -0.080026353 0.028016488 -0.0016415462 -198.30158 0 23900 -198.30158 -198.30158 0.00044416459 0.0034114454 -0.0069484555 0.0048695039 -198.30158 0 23950 -198.30158 -198.30158 -0.0013748036 -0.005797437 -0.0028521947 0.0045252209 -198.30158 0 Loop time of 14.969 on 1 procs for 450 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 = -198.301484071 -198.301583199 -198.301583199 Force two-norm initial, final = 0.337822 3.21823e-05 Force max component initial, final = 0.249622 2.36048e-05 Final line search alpha, max atom move = 1 2.36048e-05 Iterations, force evaluations = 450 899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.023 | 14.023 | 14.023 | 0.0 | 93.68 Neigh | 0.11892 | 0.11892 | 0.11892 | 0.0 | 0.79 Comm | 0.23353 | 0.23353 | 0.23353 | 0.0 | 1.56 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0012116 | 0.0012116 | 0.0012116 | 0.0 | 0.01 Other | | 0.5924 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 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 : 23950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23950 -198.28282 -198.28282 5.6012586 45.141225 -60.547522 32.210072 -198.28282 0 24000 -198.28306 -198.28306 -1.1360931 -1.5825555 -1.6298682 -0.19585576 -198.28306 0 24100 -198.28307 -198.28307 -1.0727419 -1.1540951 -0.90473039 -1.1594001 -198.28307 0 24200 -198.28307 -198.28307 -0.35494659 -0.027722854 -1.0538137 0.016696809 -198.28307 0 24300 -198.28307 -198.28307 0.15561673 0.20717008 0.20344561 0.056234487 -198.28307 0 24400 -198.28307 -198.28307 -0.068565137 -0.082146169 -0.25880977 0.13526053 -198.28307 0 24500 -198.28307 -198.28307 0.054732945 0.1103093 0.11143487 -0.057545338 -198.28307 0 24600 -198.28307 -198.28307 0.06643287 0.12271868 0.1491406 -0.07256067 -198.28307 0 24700 -198.28307 -198.28307 -0.04424836 -0.035695643 -0.06903454 -0.028014898 -198.28307 0 24800 -198.28307 -198.28307 0.031214922 0.033138285 0.031636282 0.028870198 -198.28307 0 24900 -198.28307 -198.28307 0.001845404 0.0013603391 0.0022707711 0.0019051017 -198.28307 0 25000 -198.28307 -198.28307 0.00070426627 0.00044335455 0.0012888989 0.00038054534 -198.28307 0 25018 -198.28307 -198.28307 -0.00016660699 -0.00016373492 -0.00015804834 -0.00017803771 -198.28307 0 Loop time of 36.099 on 1 procs for 1068 steps with 116 atoms 95.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.282818042 -198.283073825 -198.283073825 Force two-norm initial, final = 0.335531 2.76671e-06 Force max component initial, final = 0.246614 7.25092e-07 Final line search alpha, max atom move = 0.5 3.62546e-07 Iterations, force evaluations = 1068 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.213 | 33.213 | 33.213 | 0.0 | 92.01 Neigh | 0.802 | 0.802 | 0.802 | 0.0 | 2.22 Comm | 0.41632 | 0.41632 | 0.41632 | 0.0 | 1.15 Output | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.00 Modify | 0.0037551 | 0.0037551 | 0.0037551 | 0.0 | 0.01 Other | | 1.663 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 70 Dangerous builds = 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 : 25018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25018 -198.2482 -198.2482 10.843769 32.21277 -57.139138 57.457673 -198.2482 0 25100 -198.24885 -198.24885 2.5319069 6.9267685 2.3467687 -1.6778165 -198.24885 0 25200 -198.24887 -198.24887 0.2490238 0.42759316 0.053259503 0.26621874 -198.24887 0 25300 -198.24887 -198.24887 -0.15997677 -0.34945832 -0.26881814 0.13834614 -198.24887 0 25400 -198.24887 -198.24887 0.31875502 0.29074026 0.34317911 0.32234568 -198.24887 0 25500 -198.24887 -198.24887 -0.034900166 -0.07831956 -0.042034518 0.015653579 -198.24887 0 25600 -198.24887 -198.24887 0.0025604387 0.0012257892 -0.00011696903 0.0065724959 -198.24887 0 25700 -198.24887 -198.24887 -0.019044565 -0.019551602 -0.034417272 -0.0031648198 -198.24887 0 25800 -198.24887 -198.24887 -0.0011471526 -0.0025734953 -0.00011209362 -0.00075586892 -198.24887 0 25900 -198.24887 -198.24887 -4.5628412e-05 4.8252406e-06 -7.9060195e-05 -6.2650282e-05 -198.24887 0 26000 -198.24887 -198.24887 3.1373279e-07 -1.4184708e-07 1.6982659e-06 -6.1522044e-07 -198.24887 0 26100 -198.24887 -198.24887 -4.9878819e-08 1.9531627e-09 8.9555841e-10 -1.5248518e-07 -198.24887 0 26200 -198.24887 -198.24887 -7.8507328e-09 7.2312399e-10 -2.931458e-08 5.0392573e-09 -198.24887 0 26300 -198.24887 -198.24887 2.9150478e-09 5.6960469e-09 -2.8487146e-09 5.8978111e-09 -198.24887 0 26400 -198.24887 -198.24887 -1.1918763e-10 -4.0496108e-10 -2.626803e-10 3.1007849e-10 -198.24887 0 26444 -198.24887 -198.24887 2.3682532e-10 1.9917126e-10 -3.7461438e-11 5.4876614e-10 -198.24887 0 Loop time of 48.5131 on 1 procs for 1426 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 = -198.248202774 -198.248869549 -198.248869549 Force two-norm initial, final = 0.358702 2.545e-12 Force max component initial, final = 0.23404 2.23504e-12 Final line search alpha, max atom move = 1 2.23504e-12 Iterations, force evaluations = 1426 2852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.597 | 44.597 | 44.597 | 0.0 | 91.93 Neigh | 1.0185 | 1.0185 | 1.0185 | 0.0 | 2.10 Comm | 0.70903 | 0.70903 | 0.70903 | 0.0 | 1.46 Output | 0.021038 | 0.021038 | 0.021038 | 0.0 | 0.04 Modify | 0.024896 | 0.024896 | 0.024896 | 0.0 | 0.05 Other | | 2.143 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 132 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 : 26444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26444 -198.19811 -198.19811 16.558673 13.62144 -52.655581 88.710161 -198.19811 0 26500 -198.19935 -198.19935 1.1287553 0.76871953 -0.44048474 3.0580312 -198.19935 0 26600 -198.19942 -198.19942 -0.44704411 -0.44072478 4.3148028 -5.2152104 -198.19942 0 26700 -198.19942 -198.19942 0.32821243 0.074446169 0.14254344 0.76764768 -198.19942 0 26800 -198.19943 -198.19943 -0.13372392 -0.31974581 -0.21881157 0.13738561 -198.19943 0 26900 -198.19943 -198.19943 -0.17679052 -0.38457224 -0.32572107 0.17992174 -198.19943 0 27000 -198.19943 -198.19943 0.035210688 -0.11513597 -0.19061729 0.41138533 -198.19943 0 27100 -198.19943 -198.19943 -0.053528229 -0.17223016 -0.18531611 0.19696159 -198.19943 0 27200 -198.19943 -198.19943 0.028328622 0.02815923 0.029462315 0.027364322 -198.19943 0 27300 -198.19943 -198.19943 0.010254718 0.0058562399 0.0059764864 0.018931429 -198.19943 0 27400 -198.19943 -198.19943 -0.00092256422 0.0046073822 -0.011451682 0.0040766075 -198.19943 0 27493 -198.19943 -198.19943 -0.0036028628 -0.0018645796 -0.0047688981 -0.0041751109 -198.19943 0 Loop time of 36.6122 on 1 procs for 1049 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 = -198.198107132 -198.19942704 -198.19942704 Force two-norm initial, final = 0.430134 2.76182e-05 Force max component initial, final = 0.361407 1.94368e-05 Final line search alpha, max atom move = 1 1.94368e-05 Iterations, force evaluations = 1049 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.309 | 32.309 | 32.309 | 0.0 | 88.25 Neigh | 1.7135 | 1.7135 | 1.7135 | 0.0 | 4.68 Comm | 0.83014 | 0.83014 | 0.83014 | 0.0 | 2.27 Output | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.00 Modify | 0.019425 | 0.019425 | 0.019425 | 0.0 | 0.05 Other | | 1.74 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 198 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27493 -198.13477 -198.13477 21.173989 -4.270489 -46.670435 114.46289 -198.13477 0 27500 -198.13609 -198.13609 1.9592909 -5.2081235 3.8171875 7.2688088 -198.13609 0 27600 -198.13674 -198.13674 0.016314326 -3.4558532 7.7138083 -4.2090121 -198.13674 0 27700 -198.13681 -198.13681 0.80055305 3.5587032 0.87885501 -2.0358991 -198.13681 0 27800 -198.13683 -198.13683 -0.20015178 -0.2968791 -0.087294146 -0.2162821 -198.13683 0 27900 -198.13683 -198.13683 -0.13612877 -0.23970418 -0.13471068 -0.033971442 -198.13683 0 28000 -198.13683 -198.13683 0.016355263 0.11408275 -0.075164392 0.010147433 -198.13683 0 28100 -198.13683 -198.13683 0.0010205083 0.0056576138 0.0084770081 -0.011073097 -198.13683 0 28200 -198.13683 -198.13683 0.0028861364 0.00059037731 0.00022253551 0.0078454965 -198.13683 0 28300 -198.13683 -198.13683 -0.0032973035 -0.0002405427 -0.0031548035 -0.0064965644 -198.13683 0 28400 -198.13683 -198.13683 0.0058596202 0.0046971371 0.0082367591 0.0046449645 -198.13683 0 28500 -198.13683 -198.13683 -0.0010586985 -0.0013522958 -0.0027669027 0.00094310303 -198.13683 0 28600 -198.13683 -198.13683 -9.4523572e-06 -0.00025418464 -0.00018406393 0.00040989149 -198.13683 0 28608 -198.13683 -198.13683 4.7917233e-05 6.1852097e-05 6.1145584e-05 2.0754019e-05 -198.13683 0 Loop time of 38.6674 on 1 procs for 1115 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.13476608 -198.136828846 -198.136828846 Force two-norm initial, final = 0.512495 7.99769e-07 Force max component initial, final = 0.466396 2.52088e-07 Final line search alpha, max atom move = 0.5 1.26044e-07 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.639 | 33.639 | 33.639 | 0.0 | 87.00 Neigh | 2.6488 | 2.6488 | 2.6488 | 0.0 | 6.85 Comm | 0.70388 | 0.70388 | 0.70388 | 0.0 | 1.82 Output | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.00 Modify | 0.023726 | 0.023726 | 0.023726 | 0.0 | 0.06 Other | | 1.651 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 258 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28608 -198.0615 -198.0615 25.875644 -18.801965 -39.573993 136.00289 -198.0615 0 28700 -198.0642 -198.0642 -2.736024 1.0216773 -8.6710548 -0.55869461 -198.0642 0 28800 -198.06426 -198.06426 1.0806588 -0.66779098 4.4284407 -0.51867341 -198.06426 0 28900 -198.06427 -198.06427 0.11711834 0.060721369 -0.30263231 0.59326598 -198.06427 0 29000 -198.06427 -198.06427 -0.15595882 0.31052846 -0.1259907 -0.65241422 -198.06427 0 29100 -198.06427 -198.06427 0.14303604 0.21814565 0.18598385 0.024978625 -198.06427 0 29200 -198.06427 -198.06427 0.19457349 0.34122756 0.35060442 -0.10811151 -198.06427 0 29300 -198.06428 -198.06428 0.061677669 0.13051911 0.12588547 -0.071371571 -198.06428 0 29400 -198.06428 -198.06428 0.024462017 0.18012517 0.08357245 -0.19031156 -198.06428 0 29500 -198.06428 -198.06428 0.17158472 0.17328592 0.24858289 0.092885346 -198.06428 0 29600 -198.06428 -198.06428 0.27728874 0.35523496 0.32504742 0.15158385 -198.06428 0 29700 -198.06428 -198.06428 -0.024349259 -0.092020003 0.042346959 -0.023374733 -198.06428 0 29800 -198.06428 -198.06428 -0.0071837011 -0.006262271 -0.0082444587 -0.0070443736 -198.06428 0 29900 -198.06428 -198.06428 -0.060990813 -0.069269157 -0.081544818 -0.032158463 -198.06428 0 30000 -198.06428 -198.06428 -0.0013311624 0.0085134093 0.0088270195 -0.021333916 -198.06428 0 30088 -198.06428 -198.06428 0.00084547119 0.00074850348 0.0007745694 0.0010133407 -198.06428 0 Loop time of 47.8965 on 1 procs for 1480 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 = -198.061498417 -198.064275918 -198.064275918 Force two-norm initial, final = 0.592429 6.321e-06 Force max component initial, final = 0.554267 4.12865e-06 Final line search alpha, max atom move = 1 4.12865e-06 Iterations, force evaluations = 1480 2959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.642 | 42.642 | 42.642 | 0.0 | 89.03 Neigh | 1.7768 | 1.7768 | 1.7768 | 0.0 | 3.71 Comm | 0.82749 | 0.82749 | 0.82749 | 0.0 | 1.73 Output | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.00 Modify | 0.024687 | 0.024687 | 0.024687 | 0.0 | 0.05 Other | | 2.625 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 220 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30088 -197.9825 -197.9825 28.706154 -32.155576 -33.018688 151.29273 -197.9825 0 30100 -197.98493 -197.98493 -2.4567547 5.5720452 -2.6764472 -10.265862 -197.98493 0 30200 -197.98568 -197.98568 -3.300891 -5.4008009 -5.3693433 0.86747127 -197.98568 0 30300 -197.98575 -197.98575 -2.7860689 0.53401646 2.0786666 -10.97089 -197.98575 0 30400 -197.98577 -197.98577 -0.086587966 0.20368404 0.34496624 -0.80841418 -197.98577 0 30500 -197.98577 -197.98577 -2.298595 -1.9554266 -2.3833852 -2.5569732 -197.98577 0 30600 -197.98577 -197.98577 0.2034242 0.24803868 0.14374807 0.21848584 -197.98577 0 30700 -197.98577 -197.98577 0.18717327 0.30772738 0.32439535 -0.070602912 -197.98577 0 30800 -197.98577 -197.98577 -0.017229707 -0.24105033 -0.12563031 0.31499152 -197.98577 0 30900 -197.98577 -197.98577 0.12366196 0.22889421 0.017756164 0.1243355 -197.98577 0 31000 -197.98577 -197.98577 0.077306117 0.12564733 0.14563328 -0.039362257 -197.98577 0 31100 -197.98577 -197.98577 -0.001886623 0.0050031024 -0.037065761 0.026402789 -197.98577 0 31200 -197.98577 -197.98577 0.0013485474 0.0041371487 0.0046347999 -0.0047263065 -197.98577 0 31300 -197.98577 -197.98577 0.0080440624 0.0029531026 0.013177776 0.0080013083 -197.98577 0 31400 -197.98577 -197.98577 -0.014915522 -0.014641071 -0.020816445 -0.0092890506 -197.98577 0 31500 -197.98577 -197.98577 -0.00092110482 -0.00079346767 -0.00079001704 -0.0011798298 -197.98577 0 31542 -197.98577 -197.98577 -1.4045791e-06 1.1533243e-05 -1.2747332e-05 -2.9996488e-06 -197.98577 0 Loop time of 51.4466 on 1 procs for 1454 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.982495355 -197.985772361 -197.985772361 Force two-norm initial, final = 0.65562 4.3152e-07 Force max component initial, final = 0.616724 1.01538e-07 Final line search alpha, max atom move = 0.5 5.07689e-08 Iterations, force evaluations = 1454 2908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.936 | 45.936 | 45.936 | 0.0 | 89.29 Neigh | 2.7276 | 2.7276 | 2.7276 | 0.0 | 5.30 Comm | 0.79932 | 0.79932 | 0.79932 | 0.0 | 1.55 Output | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.00 Modify | 0.0044861 | 0.0044861 | 0.0044861 | 0.0 | 0.01 Other | | 1.978 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 318 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31542 -197.90179 -197.90179 27.640857 -45.897044 -27.404305 156.22392 -197.90179 0 31600 -197.90505 -197.90505 -7.6412729 -10.12555 2.196982 -14.99525 -197.90505 0 31700 -197.90519 -197.90519 2.4408632 3.1777296 3.9015976 0.24326233 -197.90519 0 31800 -197.90521 -197.90521 0.45649544 0.53806045 0.53781655 0.29360933 -197.90521 0 31900 -197.90522 -197.90522 0.12957008 0.10412674 0.3260039 -0.041420408 -197.90522 0 32000 -197.90522 -197.90522 0.063181292 0.11252231 0.10286729 -0.02584573 -197.90522 0 32100 -197.90522 -197.90522 0.10381335 0.24775319 0.21953177 -0.15584492 -197.90522 0 32200 -197.90522 -197.90522 0.096478742 0.21197576 0.24157379 -0.16411332 -197.90522 0 32300 -197.90522 -197.90522 0.011309293 -0.015372637 -0.029471796 0.078772312 -197.90522 0 32400 -197.90522 -197.90522 0.035440573 0.030116887 0.03047841 0.045726423 -197.90522 0 32500 -197.90522 -197.90522 -0.14710791 0.096391184 -0.15991454 -0.37780037 -197.90522 0 32600 -197.90522 -197.90522 -0.016447605 -0.007588389 -0.020840087 -0.020914338 -197.90522 0 32700 -197.90522 -197.90522 -6.0192684e-05 -0.00012759883 -3.134187e-05 -2.1637349e-05 -197.90522 0 32731 -197.90522 -197.90522 0.00083553268 0.0012217592 0.00059806587 0.00068677294 -197.90522 0 Loop time of 42.4621 on 1 procs for 1189 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 = -197.901794471 -197.905224222 -197.905224222 Force two-norm initial, final = 0.684232 6.2284e-06 Force max component initial, final = 0.636897 4.98357e-06 Final line search alpha, max atom move = 1 4.98357e-06 Iterations, force evaluations = 1189 2377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.055 | 37.055 | 37.055 | 0.0 | 87.27 Neigh | 2.7768 | 2.7768 | 2.7768 | 0.0 | 6.54 Comm | 0.73127 | 0.73127 | 0.73127 | 0.0 | 1.72 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.00 Modify | 0.02341 | 0.02341 | 0.02341 | 0.0 | 0.06 Other | | 1.875 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 312 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32731 -197.82292 -197.82292 27.818399 -50.028725 -21.897893 155.38182 -197.82292 0 32800 -197.82606 -197.82606 -0.2100803 2.6037202 0.69501026 -3.9289713 -197.82606 0 32900 -197.82617 -197.82617 1.6427297 -2.2844399 0.66832518 6.5443037 -197.82617 0 33000 -197.82619 -197.82619 0.55948437 0.19312307 0.56721562 0.91811443 -197.82619 0 33100 -197.82619 -197.82619 -0.53006317 -0.64335811 -0.63659996 -0.31023144 -197.82619 0 33200 -197.82619 -197.82619 -0.096687013 0.039657871 -0.12709979 -0.20261912 -197.82619 0 33300 -197.82619 -197.82619 -0.1708067 -0.12597076 -0.065977308 -0.32047204 -197.82619 0 33400 -197.82619 -197.82619 -0.19538267 -0.10069375 -0.12533926 -0.360115 -197.82619 0 33500 -197.82619 -197.82619 0.0056893966 0.019439895 0.017408089 -0.019779794 -197.82619 0 33600 -197.82619 -197.82619 0.0015244052 0.013729809 0.013666483 -0.022823076 -197.82619 0 33700 -197.82619 -197.82619 -0.016057305 -0.017497546 -0.02032236 -0.010352008 -197.82619 0 33800 -197.82619 -197.82619 -0.022079322 -0.009033628 0.02825916 -0.085463498 -197.82619 0 33900 -197.82619 -197.82619 -0.0067962604 -0.010570946 -0.010991382 0.0011735471 -197.82619 0 34000 -197.82619 -197.82619 7.4502712e-05 -0.00057459081 0.0041309042 -0.0033328052 -197.82619 0 34054 -197.82619 -197.82619 9.9543188e-06 1.2642016e-05 6.7648412e-06 1.0456099e-05 -197.82619 0 Loop time of 45.9881 on 1 procs for 1323 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.822917738 -197.826193074 -197.826193074 Force two-norm initial, final = 0.682471 1.00991e-06 Force max component initial, final = 0.633641 2.01087e-07 Final line search alpha, max atom move = 0.5 1.00543e-07 Iterations, force evaluations = 1323 2645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.745 | 40.745 | 40.745 | 0.0 | 88.60 Neigh | 2.6507 | 2.6507 | 2.6507 | 0.0 | 5.76 Comm | 0.90683 | 0.90683 | 0.90683 | 0.0 | 1.97 Output | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.00 Modify | 0.0029905 | 0.0029905 | 0.0029905 | 0.0 | 0.01 Other | | 1.682 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 306 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34054 -197.74874 -197.74874 25.923683 -53.218464 -17.160032 148.14954 -197.74874 0 34100 -197.75141 -197.75141 -5.5618367 -11.891337 -4.9439857 0.14981251 -197.75141 0 34200 -197.75159 -197.75159 5.215852 3.6883064 8.6626089 3.2966408 -197.75159 0 34300 -197.75163 -197.75163 0.10852075 -0.79400489 -0.21337829 1.3329454 -197.75163 0 34400 -197.75164 -197.75164 0.14864387 0.15127126 0.14198749 0.15267284 -197.75164 0 34500 -197.75164 -197.75164 -0.3170668 -0.36889955 -0.39896497 -0.18333589 -197.75164 0 34600 -197.75164 -197.75164 0.027024243 0.017602745 0.01622852 0.047241465 -197.75164 0 34700 -197.75164 -197.75164 -0.015444279 -0.019494698 -0.019605317 -0.0072328231 -197.75164 0 34800 -197.75164 -197.75164 0.009179992 0.014438739 0.0021600732 0.010941164 -197.75164 0 34884 -197.75164 -197.75164 -0.00091581204 -0.0017966064 -0.00015112156 -0.00079970817 -197.75164 0 Loop time of 27.8469 on 1 procs for 830 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 = -197.748735992 -197.751638173 -197.751638173 Force two-norm initial, final = 0.655993 8.19934e-06 Force max component initial, final = 0.604313 7.33239e-06 Final line search alpha, max atom move = 1 7.33239e-06 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.093 | 24.093 | 24.093 | 0.0 | 86.52 Neigh | 1.9972 | 1.9972 | 1.9972 | 0.0 | 7.17 Comm | 0.54171 | 0.54171 | 0.54171 | 0.0 | 1.95 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0018706 | 0.0018706 | 0.0018706 | 0.0 | 0.01 Other | | 1.212 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 252 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34884 -197.68157 -197.68157 23.392175 -51.661524 -13.167804 135.00585 -197.68157 0 34900 -197.68352 -197.68352 16.718691 15.67928 27.364381 7.1124107 -197.68352 0 35000 -197.68391 -197.68391 -1.6164505 -1.4125641 -3.2422376 -0.19454994 -197.68391 0 35100 -197.68394 -197.68394 0.14784212 0.45057077 0.33721269 -0.34425709 -197.68394 0 35200 -197.68395 -197.68395 -1.0864188 -0.92331257 -1.2600858 -1.0758581 -197.68395 0 35300 -197.68395 -197.68395 0.30208585 0.30798045 0.19886709 0.39941002 -197.68395 0 35400 -197.68395 -197.68395 0.017193999 0.031251448 0.024258559 -0.0039280113 -197.68395 0 35500 -197.68395 -197.68395 -0.00033584304 -0.019114271 0.003558379 0.014548363 -197.68395 0 35600 -197.68395 -197.68395 0.0072666714 0.0089221758 0.014560805 -0.0016829662 -197.68395 0 35700 -197.68395 -197.68395 0.0040666449 0.0051357297 0.0029612911 0.0041029139 -197.68395 0 35800 -197.68395 -197.68395 0.0023529527 0.0022452786 0.0021719943 0.0026415853 -197.68395 0 35900 -197.68395 -197.68395 0.0033460022 0.0027592495 0.0037949359 0.0034838212 -197.68395 0 36000 -197.68395 -197.68395 0.0021500789 0.0017717097 0.0018233092 0.0028552178 -197.68395 0 36100 -197.68395 -197.68395 0.0036374795 0.0027696989 0.0012641122 0.0068786273 -197.68395 0 36200 -197.68395 -197.68395 0.0014674759 0.0010206659 0.00018908505 0.0031926769 -197.68395 0 36300 -197.68395 -197.68395 -5.318136e-05 7.2312901e-05 0.0016976509 -0.0019295078 -197.68395 0 36400 -197.68395 -197.68395 -1.8185837e-06 4.0310979e-06 -2.6836307e-07 -9.218486e-06 -197.68395 0 36500 -197.68395 -197.68395 3.4727999e-07 5.5408117e-08 5.1677212e-07 4.6965972e-07 -197.68395 0 36600 -197.68395 -197.68395 -1.0749034e-07 2.0946296e-09 -1.9937648e-07 -1.2518916e-07 -197.68395 0 36700 -197.68395 -197.68395 7.3560801e-09 -2.8626935e-09 2.0547809e-08 4.3831246e-09 -197.68395 0 36738 -197.68395 -197.68395 -2.6507257e-10 1.7528053e-11 1.6043023e-11 -8.2878877e-10 -197.68395 0 Loop time of 60.3656 on 1 procs for 1854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.681573844 -197.683948056 -197.683948056 Force two-norm initial, final = 0.601295 9.40232e-12 Force max component initial, final = 0.550848 3.38101e-12 Final line search alpha, max atom move = 1 3.38101e-12 Iterations, force evaluations = 1854 3707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.077 | 55.077 | 55.077 | 0.0 | 91.24 Neigh | 2.0688 | 2.0688 | 2.0688 | 0.0 | 3.43 Comm | 0.87879 | 0.87879 | 0.87879 | 0.0 | 1.46 Output | 0.00079489 | 0.00079489 | 0.00079489 | 0.0 | 0.00 Modify | 0.024477 | 0.024477 | 0.024477 | 0.0 | 0.04 Other | | 2.316 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 269 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36738 -197.62321 -197.62321 22.159781 -44.688199 -8.4217069 119.58925 -197.62321 0 36800 -197.62495 -197.62495 -1.3146992 -3.8625501 -2.2369174 2.1553699 -197.62495 0 36900 -197.62501 -197.62501 0.094260814 -1.0443907 0.46198502 0.86518809 -197.62501 0 37000 -197.62502 -197.62502 -0.11540636 -0.14582185 -0.082027709 -0.11836953 -197.62502 0 37100 -197.62502 -197.62502 -0.15087461 -0.25415047 -0.15093732 -0.047536055 -197.62502 0 37200 -197.62502 -197.62502 0.035148917 0.061451665 -0.025615445 0.069610531 -197.62502 0 37252 -197.62502 -197.62502 -0.0020907883 0.0027744044 0.0041337969 -0.013180566 -197.62502 0 Loop time of 17.4856 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.623213278 -197.625023515 -197.625023515 Force two-norm initial, final = 0.52997 6.98986e-05 Force max component initial, final = 0.488069 5.37857e-05 Final line search alpha, max atom move = 1 5.37857e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.222 | 15.222 | 15.222 | 0.0 | 87.05 Neigh | 1.2472 | 1.2472 | 1.2472 | 0.0 | 7.13 Comm | 0.34868 | 0.34868 | 0.34868 | 0.0 | 1.99 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.01 Other | | 0.6663 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 159 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 : 37252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37252 -197.57502 -197.57502 17.071411 -40.136508 -7.3126696 98.663409 -197.57502 0 37300 -197.57618 -197.57618 -1.9971787 -0.22766494 -2.2729974 -3.4908739 -197.57618 0 37400 -197.57622 -197.57622 2.3011473 2.5599353 3.0633595 1.280147 -197.57622 0 37500 -197.57624 -197.57624 1.6394842 2.3909796 2.2835342 0.24393867 -197.57624 0 37600 -197.57625 -197.57625 0.99380453 1.5280169 1.3331815 0.12021525 -197.57625 0 37700 -197.57625 -197.57625 0.017116728 -0.01592163 -0.010027646 0.07729946 -197.57625 0 37800 -197.57625 -197.57625 0.05454013 -0.0059409526 0.0010530219 0.16850832 -197.57625 0 37900 -197.57625 -197.57625 0.084857719 0.19191501 0.045345355 0.017312795 -197.57625 0 38000 -197.57625 -197.57625 0.0015786563 -0.0062842548 0.0081053755 0.0029148481 -197.57625 0 38049 -197.57625 -197.57625 -0.00022290044 -0.0004336661 0.0002519138 -0.00048694902 -197.57625 0 Loop time of 29.0963 on 1 procs for 797 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.575021044 -197.576254598 -197.576254598 Force two-norm initial, final = 0.442178 1.43883e-05 Force max component initial, final = 0.402763 2.87513e-06 Final line search alpha, max atom move = 1 2.87513e-06 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.392 | 23.392 | 23.392 | 0.0 | 80.39 Neigh | 4.1367 | 4.1367 | 4.1367 | 0.0 | 14.22 Comm | 0.55569 | 0.55569 | 0.55569 | 0.0 | 1.91 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.01 Other | | 1.01 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 462 Dangerous builds = 378 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38049 -197.53799 -197.53799 13.037196 -31.898624 -5.0326989 76.042911 -197.53799 0 38100 -197.53867 -197.53867 -2.7170378 1.0382461 -4.9178771 -4.2714823 -197.53867 0 38200 -197.53871 -197.53871 -0.84397213 -0.87277873 -0.96070898 -0.69842868 -197.53871 0 38300 -197.53872 -197.53872 0.12773891 0.1325304 0.13855208 0.11213426 -197.53872 0 38400 -197.53872 -197.53872 0.100602 0.13246371 0.10721324 0.062129055 -197.53872 0 38500 -197.53872 -197.53872 -0.017799815 -0.017687273 -0.015614516 -0.020097656 -197.53872 0 38600 -197.53872 -197.53872 -0.00023321663 0.0086526096 -0.0058443154 -0.0035079441 -197.53872 0 38700 -197.53872 -197.53872 0.0017327821 -0.0018948233 0.00058410912 0.0065090603 -197.53872 0 38800 -197.53872 -197.53872 -0.0029396759 -0.0015312504 -0.0043021006 -0.0029856767 -197.53872 0 38859 -197.53872 -197.53872 0.0019590345 0.0016375324 0.0037361103 0.00050346073 -197.53872 0 Loop time of 26.7417 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.537994526 -197.538719999 -197.538719999 Force two-norm initial, final = 0.342156 1.89066e-05 Force max component initial, final = 0.310484 1.52561e-05 Final line search alpha, max atom move = 1 1.52561e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.036 | 24.036 | 24.036 | 0.0 | 89.88 Neigh | 1.3344 | 1.3344 | 1.3344 | 0.0 | 4.99 Comm | 0.36396 | 0.36396 | 0.36396 | 0.0 | 1.36 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0017998 | 0.0017998 | 0.0017998 | 0.0 | 0.01 Other | | 1.005 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 168 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 : 38859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38859 -197.51276 -197.51276 9.2464986 -21.487701 -3.1258251 52.353023 -197.51276 0 38900 -197.51308 -197.51308 -6.0328983 -4.0658908 -2.5794211 -11.453383 -197.51308 0 39000 -197.5131 -197.5131 2.1596982 2.6647128 1.1192781 2.6951036 -197.5131 0 39100 -197.5131 -197.5131 0.13955699 0.16586468 0.12867269 0.12413359 -197.5131 0 39200 -197.5131 -197.5131 0.092930232 -0.063538194 -0.05545433 0.39778322 -197.5131 0 39300 -197.5131 -197.5131 -0.015344828 -0.012610146 -0.046012585 0.012588247 -197.5131 0 39400 -197.5131 -197.5131 0.0044658323 0.012082073 0.012071292 -0.010755868 -197.5131 0 39500 -197.5131 -197.5131 0.010144846 0.013088792 0.0087442851 0.0086014608 -197.5131 0 39600 -197.5131 -197.5131 -0.012075277 -0.019988154 -0.0049788238 -0.011258853 -197.5131 0 39700 -197.5131 -197.5131 -0.009716945 -0.020539305 -0.0077502936 -0.00086123605 -197.5131 0 39800 -197.5131 -197.5131 -0.0029789846 -0.0054171005 -0.0060213864 0.002501533 -197.5131 0 39840 -197.5131 -197.5131 0.003041231 0.0057831552 0.0014571677 0.0018833701 -197.5131 0 Loop time of 31.7067 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 = -197.512762997 -197.513103637 -197.513103637 Force two-norm initial, final = 0.234731 3.02279e-05 Force max component initial, final = 0.21379 2.36207e-05 Final line search alpha, max atom move = 1 2.36207e-05 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.703 | 28.703 | 28.703 | 0.0 | 90.53 Neigh | 1.1201 | 1.1201 | 1.1201 | 0.0 | 3.53 Comm | 0.54853 | 0.54853 | 0.54853 | 0.0 | 1.73 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.018612 | 0.018612 | 0.018612 | 0.0 | 0.06 Other | | 1.316 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 130 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39840 -197.49975 -197.49975 5.5413449 -10.663815 -1.0702321 28.358081 -197.49975 0 39900 -197.49985 -197.49985 -0.11216774 -0.6258727 -0.43746437 0.72683386 -197.49985 0 40000 -197.49985 -197.49985 -0.45617988 -0.57971785 -0.56080738 -0.22801442 -197.49985 0 40100 -197.49985 -197.49985 -0.25911646 -0.58482497 -0.57323069 0.38070627 -197.49985 0 40200 -197.49985 -197.49985 0.034028001 0.063916772 0.038243348 -7.6117277e-05 -197.49985 0 40300 -197.49985 -197.49985 -0.0035086108 -0.069057173 -0.023222596 0.081753936 -197.49985 0 40400 -197.49985 -197.49985 -0.09101849 -0.11120621 -0.079529849 -0.082319407 -197.49985 0 40500 -197.49985 -197.49985 -0.10650787 -0.10996338 -0.1404024 -0.069157839 -197.49985 0 40600 -197.49985 -197.49985 0.010846169 0.022564367 -0.0029618422 0.012935983 -197.49985 0 40700 -197.49985 -197.49985 0.00049699948 -0.0029764046 0.011768854 -0.0073014512 -197.49985 0 40800 -197.49985 -197.49985 -0.00034582895 -0.00079740598 -0.00050568085 0.00026559998 -197.49985 0 40900 -197.49985 -197.49985 -4.2074209e-08 -4.0391737e-06 9.7996543e-06 -5.8867032e-06 -197.49985 0 40961 -197.49985 -197.49985 4.4140603e-09 1.6748549e-08 3.5608204e-08 -3.9114572e-08 -197.49985 0 Loop time of 35.6362 on 1 procs for 1121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.499751009 -197.499851131 -197.499851131 Force two-norm initial, final = 0.125539 3.32097e-09 Force max component initial, final = 0.115816 7.32648e-10 Final line search alpha, max atom move = 0.5 3.66324e-10 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.272 | 32.272 | 32.272 | 0.0 | 90.56 Neigh | 0.68149 | 0.68149 | 0.68149 | 0.0 | 1.91 Comm | 0.74189 | 0.74189 | 0.74189 | 0.0 | 2.08 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.00 Modify | 0.0030611 | 0.0030611 | 0.0030611 | 0.0 | 0.01 Other | | 1.938 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 40961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40961 -197.49918 -197.49918 1.7621246 -0.83289675 2.4415172 3.6777532 -197.49918 0 41000 -197.49918 -197.49918 0.40966859 0.68684506 0.25896064 0.28320005 -197.49918 0 41100 -197.49918 -197.49918 0.031884556 -0.063813385 -0.0761563 0.23562335 -197.49918 0 41200 -197.49918 -197.49918 0.050230215 0.15181132 0.016530773 -0.017651449 -197.49918 0 41300 -197.49918 -197.49918 0.020697217 0.081665814 0.010323728 -0.029897891 -197.49918 0 41400 -197.49918 -197.49918 0.001983572 0.0058199324 0.0011849088 -0.0010541253 -197.49918 0 41500 -197.49918 -197.49918 -0.00052853881 0.00089575093 0.00023848563 -0.002719853 -197.49918 0 41600 -197.49918 -197.49918 -0.0016827118 -0.0020836436 -0.0007815128 -0.002182979 -197.49918 0 41659 -197.49918 -197.49918 -0.0014432711 -0.0022399909 0.00055418226 -0.0026440047 -197.49918 0 Loop time of 21.8754 on 1 procs for 698 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.499177285 -197.499183614 -197.499183614 Force two-norm initial, final = 0.0190339 1.55273e-05 Force max component initial, final = 0.0150211 1.0799e-05 Final line search alpha, max atom move = 1 1.0799e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.264 | 20.264 | 20.264 | 0.0 | 92.63 Neigh | 0.049309 | 0.049309 | 0.049309 | 0.0 | 0.23 Comm | 0.37362 | 0.37362 | 0.37362 | 0.0 | 1.71 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0021977 | 0.0021977 | 0.0021977 | 0.0 | 0.01 Other | | 1.186 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41659 -197.51106 -197.51106 -3.5123297 10.211644 3.1777348 -23.926367 -197.51106 0 41700 -197.51113 -197.51113 -0.41585549 -0.58667262 -0.083268968 -0.57762488 -197.51113 0 41800 -197.51113 -197.51113 -0.16549534 -0.28008473 -0.1437208 -0.072680505 -197.51113 0 41900 -197.51113 -197.51113 -0.070384205 0.022820685 -0.26863872 0.034665419 -197.51113 0 42000 -197.51113 -197.51113 -0.0034001093 -0.0054565382 0.0081912516 -0.012935041 -197.51113 0 42100 -197.51113 -197.51113 -0.056572672 -0.02362396 -0.036490717 -0.10960334 -197.51113 0 42200 -197.51113 -197.51113 0.0018399243 0.0018177201 0.0031895382 0.00051251479 -197.51113 0 42299 -197.51113 -197.51113 3.4415876e-06 -2.0163549e-06 4.7696418e-06 7.5714758e-06 -197.51113 0 Loop time of 20.7212 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 = -197.511055927 -197.511133291 -197.511133291 Force two-norm initial, final = 0.108611 3.84115e-08 Force max component initial, final = 0.0977243 3.09257e-08 Final line search alpha, max atom move = 1 3.09257e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.262 | 19.262 | 19.262 | 0.0 | 92.96 Neigh | 0.49245 | 0.49245 | 0.49245 | 0.0 | 2.38 Comm | 0.23417 | 0.23417 | 0.23417 | 0.0 | 1.13 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.022297 | 0.022297 | 0.022297 | 0.0 | 0.11 Other | | 0.7104 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 42299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42299 -197.53503 -197.53503 -7.4811417 19.76415 4.7906049 -46.99818 -197.53503 0 42300 -197.53505 -197.53505 4.195431 5.3666438 2.3001794 4.9194698 -197.53505 0 42400 -197.53531 -197.53531 -2.9315477 -1.4048705 -3.5055853 -3.8841873 -197.53531 0 42500 -197.53532 -197.53532 0.050798122 0.079844295 0.15896803 -0.086417963 -197.53532 0 42600 -197.53532 -197.53532 -0.2659993 -0.22288165 -0.17956983 -0.39554642 -197.53532 0 42700 -197.53532 -197.53532 0.011537277 0.02923928 0.12896067 -0.12358812 -197.53532 0 42800 -197.53532 -197.53532 -0.0086015318 -0.0068582926 -0.0080063878 -0.010939915 -197.53532 0 42900 -197.53532 -197.53532 -0.01731619 -0.012183297 -0.028483698 -0.011281574 -197.53532 0 42951 -197.53532 -197.53532 0.00069350863 0.0011480906 0.0013088601 -0.00037642477 -197.53532 0 Loop time of 21.3088 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.53502651 -197.535324775 -197.535324775 Force two-norm initial, final = 0.212235 1.38994e-05 Force max component initial, final = 0.19195 5.34526e-06 Final line search alpha, max atom move = 1 5.34526e-06 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.853 | 18.853 | 18.853 | 0.0 | 88.48 Neigh | 0.93885 | 0.93885 | 0.93885 | 0.0 | 4.41 Comm | 0.43247 | 0.43247 | 0.43247 | 0.0 | 2.03 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0018115 | 0.0018115 | 0.0018115 | 0.0 | 0.01 Other | | 1.082 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 42951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42951 -197.57076 -197.57076 -12.0339 28.252032 5.8709835 -70.224715 -197.57076 0 43000 -197.57137 -197.57137 0.41369483 1.9738045 -1.5412637 0.80854373 -197.57137 0 43100 -197.5714 -197.5714 0.55828068 -0.35380782 0.53271251 1.4959374 -197.5714 0 43200 -197.57141 -197.57141 -0.87416401 0.49680525 -1.2017425 -1.9175547 -197.57141 0 43300 -197.57141 -197.57141 0.052159876 0.074359841 0.015911595 0.066208191 -197.57141 0 43400 -197.57141 -197.57141 0.2659507 0.053851632 0.2088827 0.53511776 -197.57141 0 43500 -197.57141 -197.57141 0.16527757 0.17601655 0.17092639 0.14888976 -197.57141 0 43600 -197.57141 -197.57141 0.00076944289 0.012221347 0.011258102 -0.02117112 -197.57141 0 43700 -197.57141 -197.57141 -0.055356393 -0.003094573 0.0063551816 -0.16932979 -197.57141 0 43800 -197.57141 -197.57141 -0.004189606 -0.0040320334 -0.003701115 -0.0048356696 -197.57141 0 43900 -197.57141 -197.57141 0.0045630127 0.0034495166 0.0028100407 0.0074294809 -197.57141 0 43962 -197.57141 -197.57141 0.0025196484 0.005151499 0.0035676312 -0.0011601851 -197.57141 0 Loop time of 33.8822 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.570757331 -197.571412921 -197.571412921 Force two-norm initial, final = 0.314598 2.91413e-05 Force max component initial, final = 0.286783 2.10322e-05 Final line search alpha, max atom move = 1 2.10322e-05 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.706 | 29.706 | 29.706 | 0.0 | 87.67 Neigh | 2.072 | 2.072 | 2.072 | 0.0 | 6.12 Comm | 0.43539 | 0.43539 | 0.43539 | 0.0 | 1.29 Output | 0.016806 | 0.016806 | 0.016806 | 0.0 | 0.05 Modify | 0.0032744 | 0.0032744 | 0.0032744 | 0.0 | 0.01 Other | | 1.649 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 232 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43962 -197.61773 -197.61773 -16.869332 36.001951 6.3736956 -92.983642 -197.61773 0 44000 -197.61876 -197.61876 -1.4772195 -4.1979958 0.64412904 -0.8777917 -197.61876 0 44100 -197.61883 -197.61883 -1.4581013 -4.160013 0.72298629 -0.93727729 -197.61883 0 44200 -197.61886 -197.61886 -0.21202545 -0.51150599 -0.64458331 0.52001297 -197.61886 0 44300 -197.61886 -197.61886 -0.44308192 -0.4398546 -0.93678489 0.047393741 -197.61886 0 44400 -197.61887 -197.61887 -0.017113387 -0.059010336 -0.049499216 0.057169391 -197.61887 0 44500 -197.61887 -197.61887 -0.0885471 0.024359117 0.020525591 -0.31052601 -197.61887 0 44600 -197.61887 -197.61887 0.01971021 0.022187101 0.018410044 0.018533485 -197.61887 0 44700 -197.61887 -197.61887 0.030574616 0.046704099 0.0038906561 0.041129094 -197.61887 0 44800 -197.61887 -197.61887 0.002195743 0.0056828285 0.0025535823 -0.0016491819 -197.61887 0 44900 -197.61887 -197.61887 0.0028431949 0.0017520914 0.00078061201 0.0059968813 -197.61887 0 44968 -197.61887 -197.61887 0.002933808 0.0036060316 0.0031165248 0.0020788676 -197.61887 0 Loop time of 33.7242 on 1 procs for 1006 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.617729133 -197.618865269 -197.618865269 Force two-norm initial, final = 0.413843 2.35634e-05 Force max component initial, final = 0.379671 1.47188e-05 Final line search alpha, max atom move = 1 1.47188e-05 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.57 | 29.57 | 29.57 | 0.0 | 87.68 Neigh | 1.9816 | 1.9816 | 1.9816 | 0.0 | 5.88 Comm | 0.74148 | 0.74148 | 0.74148 | 0.0 | 2.20 Output | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.00 Modify | 0.0033944 | 0.0033944 | 0.0033944 | 0.0 | 0.01 Other | | 1.427 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 224 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44968 -197.67501 -197.67501 -20.743331 41.42659 7.2744598 -110.93104 -197.67501 0 45000 -197.67647 -197.67647 2.5787789 12.525527 1.4443324 -6.2335228 -197.67647 0 45100 -197.67662 -197.67662 2.8566954 1.5698023 1.4731603 5.5271235 -197.67662 0 45200 -197.67667 -197.67667 1.1302957 1.6428426 1.4943037 0.25374071 -197.67667 0 45300 -197.67669 -197.67669 -0.090455018 -0.19073681 0.087277838 -0.16790608 -197.67669 0 45400 -197.67669 -197.67669 -0.034698354 -0.1464021 -0.14518648 0.18749352 -197.67669 0 45500 -197.67669 -197.67669 0.079006469 0.19469244 0.033194546 0.0091324226 -197.67669 0 45600 -197.67669 -197.67669 -0.059561179 -0.034926221 -0.19067428 0.046916966 -197.67669 0 45700 -197.67669 -197.67669 -0.0010321463 -2.5098026e-06 -0.0020190283 -0.0010749008 -197.67669 0 45736 -197.67669 -197.67669 -7.9914671e-05 -8.7514533e-05 -3.4710501e-06 -0.00014875843 -197.67669 0 Loop time of 26.7162 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.675012759 -197.676688422 -197.676688422 Force two-norm initial, final = 0.491539 2.04919e-06 Force max component initial, final = 0.452862 6.0736e-07 Final line search alpha, max atom move = 0.5 3.0368e-07 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.863 | 22.863 | 22.863 | 0.0 | 85.58 Neigh | 2.0794 | 2.0794 | 2.0794 | 0.0 | 7.78 Comm | 0.62936 | 0.62936 | 0.62936 | 0.0 | 2.36 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.023184 | 0.023184 | 0.023184 | 0.0 | 0.09 Other | | 1.121 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 271 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45736 -197.74127 -197.74127 -22.530201 46.946459 11.619049 -126.15611 -197.74127 0 45800 -197.74341 -197.74341 12.949519 14.995249 10.441488 13.411821 -197.74341 0 45900 -197.74349 -197.74349 -1.4208726 -0.99824667 -1.163141 -2.1012301 -197.74349 0 46000 -197.7435 -197.7435 -0.34760858 -0.74275915 0.093355134 -0.39342172 -197.7435 0 46100 -197.7435 -197.7435 -0.026833113 0.021309683 -0.2304783 0.12866928 -197.7435 0 46200 -197.7435 -197.7435 0.16132703 0.18749153 0.19009931 0.10639025 -197.7435 0 46300 -197.7435 -197.7435 -0.00075087994 -0.0032052272 0.0012461771 -0.00029358965 -197.7435 0 46400 -197.7435 -197.7435 2.0447192e-05 5.7281389e-05 -1.6812268e-05 2.0872456e-05 -197.7435 0 46500 -197.7435 -197.7435 4.8029901e-07 4.6708753e-07 4.8627036e-07 4.8753912e-07 -197.7435 0 46600 -197.7435 -197.7435 -1.1265468e-08 -1.1919166e-08 -3.9127553e-08 1.7250315e-08 -197.7435 0 46684 -197.7435 -197.7435 -1.1305303e-08 3.0287087e-10 -1.3253712e-08 -2.0965068e-08 -197.7435 0 Loop time of 31.4073 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.741273196 -197.74349683 -197.74349683 Force two-norm initial, final = 0.559728 1.02122e-10 Force max component initial, final = 0.51489 8.55801e-11 Final line search alpha, max atom move = 1 8.55801e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.764 | 27.764 | 27.764 | 0.0 | 88.40 Neigh | 1.5795 | 1.5795 | 1.5795 | 0.0 | 5.03 Comm | 0.55367 | 0.55367 | 0.55367 | 0.0 | 1.76 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.0030811 | 0.0030811 | 0.0030811 | 0.0 | 0.01 Other | | 1.507 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 174 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 : 46684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46684 -197.81468 -197.81468 -23.579126 48.730498 17.341928 -136.8098 -197.81468 0 46700 -197.81677 -197.81677 -6.4379065 -10.175913 -10.6126 1.4747932 -197.81677 0 46800 -197.81728 -197.81728 -2.2303065 -1.489418 -3.8869823 -1.3145192 -197.81728 0 46900 -197.81738 -197.81738 0.44743375 0.98727002 0.76313233 -0.4081011 -197.81738 0 47000 -197.81739 -197.81739 0.14478183 0.025832024 -0.0038761605 0.41238964 -197.81739 0 47100 -197.81739 -197.81739 0.0079276717 -0.04505443 -0.046503886 0.11534133 -197.81739 0 47200 -197.81739 -197.81739 -0.074875694 -0.040889964 -0.041226422 -0.1425107 -197.81739 0 47300 -197.81739 -197.81739 0.0068482046 -0.04775393 0.019945614 0.04835293 -197.81739 0 47400 -197.81739 -197.81739 -0.0042856499 -0.025424473 0.02168428 -0.0091167563 -197.81739 0 47500 -197.81739 -197.81739 0.027132938 0.029325841 0.025083685 0.026989288 -197.81739 0 47600 -197.81739 -197.81739 -0.0001906803 0.00091319561 -2.2019914e-05 -0.0014632166 -197.81739 0 47700 -197.81739 -197.81739 -0.00013229317 -0.00019906896 -2.1080907e-05 -0.00017672964 -197.81739 0 47800 -197.81739 -197.81739 2.3172121e-08 1.750476e-08 3.5650974e-08 1.636063e-08 -197.81739 0 47900 -197.81739 -197.81739 -7.9243782e-10 -4.6047901e-10 8.7683179e-10 -2.7936662e-09 -197.81739 0 47995 -197.81739 -197.81739 -2.1217995e-10 1.2803733e-09 -3.0556212e-09 1.138708e-09 -197.81739 0 Loop time of 42.9975 on 1 procs for 1311 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.814679943 -197.817386599 -197.817386599 Force two-norm initial, final = 0.606021 1.47815e-11 Force max component initial, final = 0.558224 1.24651e-11 Final line search alpha, max atom move = 1 1.24651e-11 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.135 | 37.135 | 37.135 | 0.0 | 86.37 Neigh | 1.7089 | 1.7089 | 1.7089 | 0.0 | 3.97 Comm | 1.2339 | 1.2339 | 1.2339 | 0.0 | 2.87 Output | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.00 Modify | 0.024248 | 0.024248 | 0.024248 | 0.0 | 0.06 Other | | 2.895 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 212 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47995 -197.89292 -197.89292 -24.308449 47.254228 22.372182 -142.55176 -197.89292 0 48000 -197.89488 -197.89488 -15.61334 -36.955104 -11.694514 1.8095985 -197.89488 0 48100 -197.89582 -197.89582 3.4874265 3.4794321 7.7692619 -0.78641462 -197.89582 0 48200 -197.8959 -197.8959 -1.6416783 -1.0225083 -0.83607245 -3.0664541 -197.8959 0 48300 -197.89597 -197.89597 2.0001816 1.6005341 2.7527505 1.6472602 -197.89597 0 48400 -197.89598 -197.89598 0.65403389 0.54347235 0.91417733 0.504452 -197.89598 0 48500 -197.89598 -197.89598 0.094221713 0.16401192 0.194423 -0.075769778 -197.89598 0 48600 -197.89598 -197.89598 0.18589166 0.31263864 0.31148026 -0.066443918 -197.89598 0 48700 -197.89598 -197.89598 -0.25219662 -0.029633261 -0.24705933 -0.47989726 -197.89598 0 48800 -197.89598 -197.89598 0.26552305 0.30667875 0.55141116 -0.061520764 -197.89598 0 48900 -197.89598 -197.89598 0.0094636259 0.011512106 0.026100153 -0.0092213817 -197.89598 0 49000 -197.89598 -197.89598 -0.00049641943 -0.024485208 -0.020404605 0.043400554 -197.89598 0 49100 -197.89598 -197.89598 -0.000346779 0.0031230926 -0.0023931449 -0.0017702847 -197.89598 0 49200 -197.89598 -197.89598 -0.00030284964 -0.0027327084 0.0020611895 -0.00023702999 -197.89598 0 49300 -197.89598 -197.89598 -0.00040374457 -0.001649557 0.0009330118 -0.00049468854 -197.89598 0 49379 -197.89598 -197.89598 0.001440837 0.0024021347 0.00048199146 0.0014383848 -197.89598 0 Loop time of 46.4773 on 1 procs for 1384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.892920456 -197.895978193 -197.895978193 Force two-norm initial, final = 0.629312 1.37606e-05 Force max component initial, final = 0.581495 9.79343e-06 Final line search alpha, max atom move = 1 9.79343e-06 Iterations, force evaluations = 1384 2768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.763 | 40.763 | 40.763 | 0.0 | 87.70 Neigh | 2.483 | 2.483 | 2.483 | 0.0 | 5.34 Comm | 0.94056 | 0.94056 | 0.94056 | 0.0 | 2.02 Output | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.00 Modify | 0.040475 | 0.040475 | 0.040475 | 0.0 | 0.09 Other | | 2.25 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 354 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49379 -197.9731 -197.9731 -25.586992 41.880695 27.394884 -146.03655 -197.9731 0 49400 -197.97582 -197.97582 9.0402344 1.7750121 15.968212 9.3774786 -197.97582 0 49500 -197.97629 -197.97629 -7.2668125 -4.5915645 -13.141005 -4.0678679 -197.97629 0 49600 -197.97632 -197.97632 -0.20578513 0.29793928 -0.81994345 -0.095351222 -197.97632 0 49700 -197.97634 -197.97634 0.25614207 0.14033871 0.11672083 0.51136666 -197.97634 0 49800 -197.97634 -197.97634 0.5578903 0.42862092 0.38061762 0.86443234 -197.97634 0 49900 -197.97634 -197.97634 -0.16036677 -0.075112043 -0.091947045 -0.31404123 -197.97634 0 50000 -197.97634 -197.97634 0.1020083 0.091185677 0.15970481 0.055134409 -197.97634 0 50100 -197.97634 -197.97634 -0.008362424 -0.036428478 -0.017533151 0.028874357 -197.97634 0 50200 -197.97634 -197.97634 -0.064105732 -0.082039984 -0.11100738 0.00073016913 -197.97634 0 50300 -197.97634 -197.97634 -0.034756636 -0.077489416 -0.076287532 0.049507041 -197.97634 0 50400 -197.97634 -197.97634 0.001314026 0.0021270442 0.00063553723 0.0011794966 -197.97634 0 50500 -197.97634 -197.97634 0.00043778859 -0.0008259071 -0.00082991065 0.0029691835 -197.97634 0 50600 -197.97634 -197.97634 -0.0027540139 -0.003767421 -0.0026832768 -0.001811344 -197.97634 0 50700 -197.97634 -197.97634 -0.0026250265 -0.0042609164 -0.0021863877 -0.0014277755 -197.97634 0 50800 -197.97634 -197.97634 0.0010496606 -0.0044365865 0.0019416125 0.0056439559 -197.97634 0 50827 -197.97634 -197.97634 3.3535212e-06 4.2764359e-06 -1.2817837e-06 7.0659114e-06 -197.97634 0 Loop time of 47.4072 on 1 procs for 1448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.973096338 -197.976340575 -197.976340575 Force two-norm initial, final = 0.639672 7.55349e-07 Force max component initial, final = 0.595543 1.47006e-07 Final line search alpha, max atom move = 0.5 7.35032e-08 Iterations, force evaluations = 1448 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.834 | 42.834 | 42.834 | 0.0 | 90.35 Neigh | 2.0325 | 2.0325 | 2.0325 | 0.0 | 4.29 Comm | 0.76049 | 0.76049 | 0.76049 | 0.0 | 1.60 Output | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.00 Modify | 0.0034916 | 0.0034916 | 0.0034916 | 0.0 | 0.01 Other | | 1.776 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 253 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50827 -198.05186 -198.05186 -23.761849 33.798694 33.136275 -138.22051 -198.05186 0 50900 -198.05466 -198.05466 -6.5241132 -18.681048 7.7028739 -8.5941651 -198.05466 0 51000 -198.05489 -198.05489 8.2768585 8.8196248 4.5334748 11.477476 -198.05489 0 51100 -198.05492 -198.05492 1.0452763 1.0542066 1.69268 0.38894224 -198.05492 0 51200 -198.05493 -198.05493 -0.011029307 0.029824382 0.15542594 -0.21833824 -198.05493 0 51300 -198.05493 -198.05493 -0.075519222 0.3103141 -0.20044991 -0.33642186 -198.05493 0 51400 -198.05493 -198.05493 0.18497478 0.29962794 0.27884118 -0.023544778 -198.05493 0 51500 -198.05493 -198.05493 0.038857787 -0.036410586 0.39789274 -0.24490879 -198.05493 0 51600 -198.05493 -198.05493 -0.12027821 -0.086094645 -0.080627615 -0.19411238 -198.05493 0 51700 -198.05493 -198.05493 -0.019787874 -0.10002253 -0.10288152 0.14354043 -198.05493 0 51800 -198.05493 -198.05493 0.2758308 0.2523209 0.12173312 0.45343837 -198.05493 0 51900 -198.05493 -198.05493 0.0093875486 0.0049161291 -0.0035967591 0.026843276 -198.05493 0 52000 -198.05493 -198.05493 -0.0015025532 -0.0096418159 -0.0084310315 0.013565188 -198.05493 0 52096 -198.05493 -198.05493 -0.00064814658 0.0031310799 0.0032656801 -0.0083411997 -198.05493 0 Loop time of 41.5707 on 1 procs for 1269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.051857052 -198.054931263 -198.054931263 Force two-norm initial, final = 0.605772 4.06675e-05 Force max component initial, final = 0.563505 3.40174e-05 Final line search alpha, max atom move = 1 3.40174e-05 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.095 | 37.095 | 37.095 | 0.0 | 89.23 Neigh | 2.0945 | 2.0945 | 2.0945 | 0.0 | 5.04 Comm | 0.74082 | 0.74082 | 0.74082 | 0.0 | 1.78 Output | 0.016918 | 0.016918 | 0.016918 | 0.0 | 0.04 Modify | 0.003139 | 0.003139 | 0.003139 | 0.0 | 0.01 Other | | 1.621 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 234 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52096 -198.12525 -198.12525 -22.804739 20.288616 38.44761 -127.15044 -198.12525 0 52100 -198.12661 -198.12661 28.674633 121.36351 54.099346 -89.438958 -198.12661 0 52200 -198.12775 -198.12775 -1.1349623 -1.909445 -7.1274184 5.6319766 -198.12775 0 52300 -198.12788 -198.12788 0.59999137 -1.831121 6.0664164 -2.4353213 -198.12788 0 52400 -198.12791 -198.12791 0.53500811 -0.13913636 1.1333788 0.61078186 -198.12791 0 52500 -198.12792 -198.12792 -0.15143946 -0.21566849 -0.41760724 0.17895735 -198.12792 0 52600 -198.12792 -198.12792 -0.16976286 -0.040709566 -0.11067618 -0.35790285 -198.12792 0 52700 -198.12792 -198.12792 0.31061863 0.15989783 0.11918265 0.65277539 -198.12792 0 52800 -198.12792 -198.12792 0.39273496 0.6847382 0.40030818 0.0931585 -198.12792 0 52900 -198.12792 -198.12792 -0.11414255 -0.32677752 -0.32038206 0.30473195 -198.12792 0 53000 -198.12792 -198.12792 -0.0016928447 -0.072671975 -0.060929657 0.1285231 -198.12792 0 53100 -198.12792 -198.12792 -0.11226282 -0.13671589 0.045042518 -0.2451151 -198.12792 0 53200 -198.12792 -198.12792 -0.14038192 -0.16699972 -0.18754294 -0.066603108 -198.12792 0 53300 -198.12792 -198.12792 -0.014910176 0.067794597 0.078028858 -0.19055398 -198.12792 0 53400 -198.12792 -198.12792 -0.0027079576 -0.0059509042 -0.0030155472 0.00084257854 -198.12792 0 53500 -198.12792 -198.12792 -0.00019883349 0.0003967526 0.00069635355 -0.0016896066 -198.12792 0 53517 -198.12792 -198.12792 0.0012161389 0.00070486166 0.0016477317 0.0012958232 -198.12792 0 Loop time of 46.5886 on 1 procs for 1421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.125248591 -198.127919767 -198.127919767 Force two-norm initial, final = 0.55725 9.05018e-06 Force max component initial, final = 0.518305 6.71447e-06 Final line search alpha, max atom move = 1 6.71447e-06 Iterations, force evaluations = 1421 2841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.526 | 41.526 | 41.526 | 0.0 | 89.13 Neigh | 2.2003 | 2.2003 | 2.2003 | 0.0 | 4.72 Comm | 0.68067 | 0.68067 | 0.68067 | 0.0 | 1.46 Output | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.00 Modify | 0.02367 | 0.02367 | 0.02367 | 0.0 | 0.05 Other | | 2.157 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 307 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53517 -198.18934 -198.18934 -18.137383 6.0257073 44.276863 -104.71472 -198.18934 0 53600 -198.19117 -198.19117 -6.6643057 -2.3659837 -3.3328909 -14.294043 -198.19117 0 53700 -198.19132 -198.19132 1.0133977 -3.7474065 2.1435639 4.6440358 -198.19132 0 53800 -198.19136 -198.19136 2.0016105 1.8393398 1.2666073 2.8988845 -198.19136 0 53900 -198.19136 -198.19136 0.1213744 0.17140518 0.17187979 0.020838238 -198.19136 0 54000 -198.19137 -198.19137 0.20056361 0.25948901 0.13556967 0.20663214 -198.19137 0 54100 -198.19137 -198.19137 0.13895932 0.23461072 0.081624551 0.1006427 -198.19137 0 54200 -198.19137 -198.19137 -0.04883748 0.044203254 -0.1375996 -0.053116096 -198.19137 0 54300 -198.19137 -198.19137 0.0016671503 0.0074312376 -0.0089862737 0.0065564871 -198.19137 0 54400 -198.19137 -198.19137 -0.002369646 0.0046164978 -0.011507982 -0.00021745373 -198.19137 0 54500 -198.19137 -198.19137 -0.0020650051 -0.00092821788 -0.003350816 -0.0019159814 -198.19137 0 54600 -198.19137 -198.19137 0.00022452643 -0.00060786939 -0.00061433174 0.0018957804 -198.19137 0 54700 -198.19137 -198.19137 -9.1040577e-06 -7.5727383e-06 -3.5626797e-06 -1.6176755e-05 -198.19137 0 54800 -198.19137 -198.19137 1.7533694e-07 -9.1917089e-08 -4.7033863e-08 6.6496179e-07 -198.19137 0 54825 -198.19137 -198.19137 -6.2556431e-08 1.5669063e-07 -3.4271659e-07 -1.6433399e-09 -198.19137 0 Loop time of 43.8786 on 1 procs for 1308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.189337643 -198.191366144 -198.191366144 Force two-norm initial, final = 0.472423 1.58199e-09 Force max component initial, final = 0.426764 1.39621e-09 Final line search alpha, max atom move = 1 1.39621e-09 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.502 | 38.502 | 38.502 | 0.0 | 87.75 Neigh | 2.8348 | 2.8348 | 2.8348 | 0.0 | 6.46 Comm | 0.81459 | 0.81459 | 0.81459 | 0.0 | 1.86 Output | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.00 Modify | 0.0035315 | 0.0035315 | 0.0035315 | 0.0 | 0.01 Other | | 1.723 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 356 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54825 -198.24059 -198.24059 -13.470503 -9.4745965 50.701888 -81.6388 -198.24059 0 54900 -198.24179 -198.24179 2.5091887 3.2719879 3.4638675 0.79171078 -198.24179 0 55000 -198.24184 -198.24184 0.93282536 1.0118551 2.1245061 -0.3378851 -198.24184 0 55100 -198.24186 -198.24186 0.6222174 0.42234458 1.0440001 0.40030754 -198.24186 0 55200 -198.24187 -198.24187 0.049577721 0.36889944 -0.46911177 0.2489455 -198.24187 0 55300 -198.24187 -198.24187 0.090506628 0.12063816 0.17106964 -0.020187911 -198.24187 0 55400 -198.24187 -198.24187 0.052876219 0.07577497 0.085728973 -0.0028752864 -198.24187 0 55500 -198.24187 -198.24187 0.19352902 0.37400568 0.35297466 -0.14639328 -198.24187 0 55600 -198.24187 -198.24187 -0.004057056 -0.0053004499 -0.0077477933 0.00087707519 -198.24187 0 55700 -198.24187 -198.24187 0.0095641513 0.00061076704 0.0033369327 0.024744754 -198.24187 0 55800 -198.24187 -198.24187 0.00023605143 0.0083043796 -0.019047971 0.011451746 -198.24187 0 55900 -198.24187 -198.24187 5.3360781e-05 0.00015064228 0.00016213128 -0.00015269121 -198.24187 0 55977 -198.24187 -198.24187 -2.9408989e-10 -1.719294e-09 7.0724794e-11 7.6629959e-10 -198.24187 0 Loop time of 38.3842 on 1 procs for 1152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.240586475 -198.241872852 -198.241872852 Force two-norm initial, final = 0.39985 6.01917e-11 Force max component initial, final = 0.332656 1.63396e-11 Final line search alpha, max atom move = 1 1.63396e-11 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.857 | 33.857 | 33.857 | 0.0 | 88.21 Neigh | 2.1197 | 2.1197 | 2.1197 | 0.0 | 5.52 Comm | 0.71044 | 0.71044 | 0.71044 | 0.0 | 1.85 Output | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.00 Modify | 0.0034099 | 0.0034099 | 0.0034099 | 0.0 | 0.01 Other | | 1.693 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 282 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55977 -198.27657 -198.27657 -7.0968387 -26.081121 60.87777 -56.087165 -198.27657 0 56000 -198.27712 -198.27712 -5.0450039 -2.8575294 -2.8460794 -9.4314029 -198.27712 0 56100 -198.27721 -198.27721 -3.8222917 -4.3057514 -4.5233438 -2.6377798 -198.27721 0 56200 -198.27723 -198.27723 0.008043448 0.073933434 -0.39820361 0.34840052 -198.27723 0 56300 -198.27723 -198.27723 0.31092156 0.53221786 0.52811364 -0.12756681 -198.27723 0 56400 -198.27723 -198.27723 0.27160178 0.10893297 0.11179884 0.59407353 -198.27723 0 56500 -198.27723 -198.27723 0.69672811 0.6380498 1.0170079 0.43512659 -198.27723 0 56600 -198.27723 -198.27723 0.19954786 0.11601935 0.11379589 0.36882835 -198.27723 0 56700 -198.27723 -198.27723 -0.11196369 -0.17801244 -0.26045599 0.10257736 -198.27723 0 56800 -198.27723 -198.27723 -0.063871808 -0.19308449 -0.12753238 0.12900145 -198.27723 0 56900 -198.27723 -198.27723 -0.10993952 -0.038445831 -0.12819618 -0.16317654 -198.27723 0 57000 -198.27723 -198.27723 -0.15021562 -0.07515629 -0.081487301 -0.29400327 -198.27723 0 57100 -198.27723 -198.27723 0.10525408 0.36515026 -0.13880551 0.089417484 -198.27723 0 57200 -198.27723 -198.27723 0.029177613 0.042134857 -0.052642435 0.098040417 -198.27723 0 57300 -198.27723 -198.27723 -0.030509947 -0.071825161 -0.065108674 0.045403993 -198.27723 0 57400 -198.27723 -198.27723 0.045247439 0.014980258 0.030775197 0.089986861 -198.27723 0 57500 -198.27723 -198.27723 0.063315317 0.037610753 0.030341681 0.12199352 -198.27723 0 57600 -198.27723 -198.27723 0.12213182 0.076544155 0.096269804 0.19358149 -198.27723 0 57700 -198.27723 -198.27723 -0.0092027103 -0.0025809201 -0.0026973154 -0.022329895 -198.27723 0 57800 -198.27723 -198.27723 -0.0070485949 0.0043243721 -0.00028136231 -0.025188794 -198.27723 0 57900 -198.27723 -198.27723 -0.0034975886 -0.0062703644 -0.0061640184 0.0019416169 -198.27723 0 57991 -198.27723 -198.27723 -0.0015019673 -0.00028058196 -0.00060323249 -0.0036220875 -198.27723 0 Loop time of 63.9459 on 1 procs for 2014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.27656562 -198.277229593 -198.277229593 Force two-norm initial, final = 0.357097 1.59383e-05 Force max component initial, final = 0.248029 1.47595e-05 Final line search alpha, max atom move = 1 1.47595e-05 Iterations, force evaluations = 2014 4028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.547 | 58.547 | 58.547 | 0.0 | 91.56 Neigh | 1.5153 | 1.5153 | 1.5153 | 0.0 | 2.37 Comm | 1.0618 | 1.0618 | 1.0618 | 0.0 | 1.66 Output | 0.00097322 | 0.00097322 | 0.00097322 | 0.0 | 0.00 Modify | 0.0052617 | 0.0052617 | 0.0052617 | 0.0 | 0.01 Other | | 2.816 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 174 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57991 -198.29673 -198.29673 -1.1420755 -39.593725 64.63092 -28.463421 -198.29673 0 58000 -198.29694 -198.29694 3.1809931 3.7125586 2.4369615 3.3934594 -198.29694 0 58100 -198.29699 -198.29699 0.24662618 -0.16649538 -1.4934911 2.399865 -198.29699 0 58200 -198.297 -198.297 0.4018458 0.19128365 0.0017888617 1.0124649 -198.297 0 58300 -198.297 -198.297 -0.13718725 -0.049362386 -0.10101922 -0.26118014 -198.297 0 58400 -198.297 -198.297 0.17624867 0.14011155 0.14563529 0.24299916 -198.297 0 58500 -198.297 -198.297 -0.016938013 -0.025040973 -0.026053344 0.00028027966 -198.297 0 58600 -198.297 -198.297 0.019398551 0.022846338 0.020350706 0.014998609 -198.297 0 58670 -198.297 -198.297 -0.005267982 -0.0068438804 -0.005780937 -0.0031791287 -198.297 0 Loop time of 22.515 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.296727627 -198.296996541 -198.296996541 Force two-norm initial, final = 0.331019 4.52552e-05 Force max component initial, final = 0.263289 2.78868e-05 Final line search alpha, max atom move = 1 2.78868e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.102 | 20.102 | 20.102 | 0.0 | 89.28 Neigh | 1.1246 | 1.1246 | 1.1246 | 0.0 | 5.00 Comm | 0.34253 | 0.34253 | 0.34253 | 0.0 | 1.52 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.022379 | 0.022379 | 0.022379 | 0.0 | 0.10 Other | | 0.9232 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 150 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 : 58670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58670 -198.30221 -198.30221 2.9234622 -53.235633 63.656027 -1.650008 -198.30221 0 58700 -198.30231 -198.30231 0.46395454 0.3311456 0.34562637 0.71509166 -198.30231 0 58800 -198.30231 -198.30231 -0.24802642 -0.084137134 -0.080075021 -0.5798671 -198.30231 0 58900 -198.30231 -198.30231 -0.24430104 -0.11247745 -0.13447086 -0.4859548 -198.30231 0 59000 -198.30231 -198.30231 -0.25561768 -0.11145437 -0.1156107 -0.53978796 -198.30231 0 59100 -198.30231 -198.30231 0.018114912 -0.017639 0.13336427 -0.061380534 -198.30231 0 59200 -198.30231 -198.30231 0.2237496 0.14715491 0.29361689 0.230477 -198.30231 0 59300 -198.30231 -198.30231 0.031558724 0.027504085 0.020212211 0.046959875 -198.30231 0 59400 -198.30231 -198.30231 0.0099734698 0.0065412216 0.013981992 0.0093971954 -198.30231 0 59500 -198.30231 -198.30231 -1.9413681e-06 1.8142653e-05 4.2824207e-06 -2.8249178e-05 -198.30231 0 59600 -198.30231 -198.30231 -2.1322347e-07 -1.3281281e-06 -2.5372348e-07 9.421812e-07 -198.30231 0 59700 -198.30231 -198.30231 2.540616e-08 -3.5665082e-08 2.0059369e-07 -8.8710125e-08 -198.30231 0 59800 -198.30231 -198.30231 2.1329905e-09 2.2288443e-09 2.0476745e-09 2.1224528e-09 -198.30231 0 59839 -198.30231 -198.30231 -1.4172916e-10 -6.2147086e-11 -2.833896e-11 -3.3470145e-10 -198.30231 0 Loop time of 36.3391 on 1 procs for 1169 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.302210943 -198.302314585 -198.302314585 Force two-norm initial, final = 0.338196 1.87091e-12 Force max component initial, final = 0.2593 1.36344e-12 Final line search alpha, max atom move = 1 1.36344e-12 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.788 | 33.788 | 33.788 | 0.0 | 92.98 Neigh | 0.18766 | 0.18766 | 0.18766 | 0.0 | 0.52 Comm | 0.48884 | 0.48884 | 0.48884 | 0.0 | 1.35 Output | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.00 Modify | 0.023613 | 0.023613 | 0.023613 | 0.0 | 0.06 Other | | 1.85 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 59839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59839 -198.30016 -198.30016 -3.3807184 -2.8980398 -5.5957059 -1.6484097 -198.30016 0 59900 -198.30016 -198.30016 0.097989196 0.055326369 -0.078997969 0.31763919 -198.30016 0 60000 -198.30016 -198.30016 -0.0065342119 -0.010906765 -0.0066716441 -0.0020242266 -198.30016 0 60100 -198.30016 -198.30016 0.0014268635 -0.0088922996 -0.019049616 0.032222506 -198.30016 0 60200 -198.30016 -198.30016 2.5919893e-05 -0.00013911339 -0.00011050792 0.00032738098 -198.30016 0 60207 -198.30016 -198.30016 6.9157505e-05 9.6001275e-05 6.4634609e-05 4.683663e-05 -198.30016 0 Loop time of 11.4209 on 1 procs for 368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.300159217 -198.300160677 -198.300160677 Force two-norm initial, final = 0.0266685 3.38336e-06 Force max component initial, final = 0.022794 7.95694e-07 Final line search alpha, max atom move = 0.5 3.97847e-07 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.788 | 10.788 | 10.788 | 0.0 | 94.46 Neigh | 0.0028558 | 0.0028558 | 0.0028558 | 0.0 | 0.03 Comm | 0.10589 | 0.10589 | 0.10589 | 0.0 | 0.93 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00096583 | 0.00096583 | 0.00096583 | 0.0 | 0.01 Other | | 0.5226 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 60207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60207 -198.29321 -198.29321 1.082776 -66.45374 59.078153 10.623914 -198.29321 0 60300 -198.29334 -198.29334 0.045371542 -0.011287725 0.040030448 0.1073719 -198.29334 0 60400 -198.29334 -198.29334 -0.010368877 -0.0050286333 0.016996305 -0.043074303 -198.29334 0 60500 -198.29334 -198.29334 0.028730581 0.006825607 -0.0023621654 0.0817283 -198.29334 0 60600 -198.29334 -198.29334 0.013032832 0.019122483 -0.012431243 0.032407255 -198.29334 0 60700 -198.29334 -198.29334 0.0043100054 0.0069525282 0.013850128 -0.0078726398 -198.29334 0 60800 -198.29334 -198.29334 0.011022873 0.013728334 0.01000443 0.0093358533 -198.29334 0 60900 -198.29334 -198.29334 0.0056272021 -0.0079052274 0.0020628231 0.022724011 -198.29334 0 61000 -198.29334 -198.29334 0.0038318402 0.0036434654 0.0074614347 0.00039062049 -198.29334 0 61100 -198.29334 -198.29334 -0.00099920614 -0.00072253067 -0.002973718 0.00069863021 -198.29334 0 61200 -198.29334 -198.29334 0.00076219022 0.002042035 0.0011248171 -0.00088028141 -198.29334 0 61300 -198.29334 -198.29334 1.3530488e-07 -1.0084823e-05 4.1109695e-06 6.379768e-06 -198.29334 0 61400 -198.29334 -198.29334 4.7495433e-07 5.5176663e-07 5.4138756e-07 3.3170879e-07 -198.29334 0 61500 -198.29334 -198.29334 3.6376778e-08 -5.481558e-09 5.3079187e-08 6.1532706e-08 -198.29334 0 61600 -198.29334 -198.29334 -1.9538463e-09 4.6048182e-09 -4.5585371e-09 -5.90782e-09 -198.29334 0 61624 -198.29334 -198.29334 -2.3173176e-09 -3.2202619e-09 -3.0341029e-09 -6.9758803e-10 -198.29334 0 Loop time of 44.3628 on 1 procs for 1417 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.293213142 -198.293341124 -198.293341124 Force two-norm initial, final = 0.36493 1.9204e-11 Force max component initial, final = 0.27069 1.31229e-11 Final line search alpha, max atom move = 1 1.31229e-11 Iterations, force evaluations = 1417 2833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.413 | 41.413 | 41.413 | 0.0 | 93.35 Neigh | 0.39396 | 0.39396 | 0.39396 | 0.0 | 0.89 Comm | 0.54924 | 0.54924 | 0.54924 | 0.0 | 1.24 Output | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.00 Modify | 0.024079 | 0.024079 | 0.024079 | 0.0 | 0.05 Other | | 1.981 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 61624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61624 -198.27786 -198.27786 1.2438328 -71.648727 52.681888 22.698337 -198.27786 0 61700 -198.27807 -198.27807 0.10720915 0.55880249 -0.47500133 0.23782628 -198.27807 0 61800 -198.27807 -198.27807 -0.047268534 -0.048153292 -0.12402872 0.030376413 -198.27807 0 61900 -198.27807 -198.27807 -0.058432559 -0.12239733 0.0036280058 -0.056528348 -198.27807 0 62000 -198.27807 -198.27807 -0.00059434481 -0.013181057 0.021088213 -0.0096901901 -198.27807 0 62100 -198.27807 -198.27807 0.016581397 0.0074594926 0.02171419 0.020570507 -198.27807 0 62200 -198.27807 -198.27807 0.00031795118 5.06266e-05 0.00040624698 0.00049697996 -198.27807 0 62300 -198.27807 -198.27807 2.315139e-05 6.4222304e-06 2.9832141e-05 3.3199797e-05 -198.27807 0 62400 -198.27807 -198.27807 -3.097008e-09 -3.6679767e-09 5.8689152e-09 -1.1491963e-08 -198.27807 0 62496 -198.27807 -198.27807 1.9636886e-09 1.5791563e-09 1.3637105e-09 2.9481989e-09 -198.27807 0 Loop time of 27.7045 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.277860509 -198.27807298 -198.27807298 Force two-norm initial, final = 0.374537 2.1623e-11 Force max component initial, final = 0.291854 1.20082e-11 Final line search alpha, max atom move = 1 1.20082e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.519 | 25.519 | 25.519 | 0.0 | 92.11 Neigh | 0.56999 | 0.56999 | 0.56999 | 0.0 | 2.06 Comm | 0.4733 | 0.4733 | 0.4733 | 0.0 | 1.71 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0022526 | 0.0022526 | 0.0022526 | 0.0 | 0.01 Other | | 1.14 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 62496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62496 -198.25753 -198.25753 4.7360467 -67.228879 49.278788 32.158232 -198.25753 0 62500 -198.25764 -198.25764 2.9332598 -13.583939 18.632449 3.75127 -198.25764 0 62600 -198.25781 -198.25781 1.1668525 -0.33369224 1.408495 2.4257549 -198.25781 0 62700 -198.25781 -198.25781 0.19558881 0.44897184 0.38295818 -0.24516357 -198.25781 0 62800 -198.25781 -198.25781 -0.017232282 -0.11318592 -0.053436415 0.11492549 -198.25781 0 62900 -198.25781 -198.25781 -0.0054791885 -0.01134987 0.0017815068 -0.0068692026 -198.25781 0 63000 -198.25781 -198.25781 -0.0011294035 -2.0151034e-05 -0.00063851847 -0.0027295409 -198.25781 0 63100 -198.25781 -198.25781 -1.923267e-05 -2.4692176e-05 5.7174043e-05 -9.0179879e-05 -198.25781 0 63200 -198.25781 -198.25781 -1.1078114e-06 -4.0001561e-05 -9.5753091e-06 4.6253436e-05 -198.25781 0 63300 -198.25781 -198.25781 2.9047622e-09 1.4235521e-08 1.1351845e-08 -1.6873079e-08 -198.25781 0 63400 -198.25781 -198.25781 3.7242642e-09 1.4923978e-09 5.3420001e-09 4.3383945e-09 -198.25781 0 63428 -198.25781 -198.25781 -2.7556197e-10 -5.7030182e-11 -1.1101316e-09 3.4047585e-10 -198.25781 0 Loop time of 31.0141 on 1 procs for 932 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 = -198.257529203 -198.257814236 -198.257814236 Force two-norm initial, final = 0.365124 7.03203e-12 Force max component initial, final = 0.273853 4.52086e-12 Final line search alpha, max atom move = 1 4.52086e-12 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.494 | 28.494 | 28.494 | 0.0 | 91.87 Neigh | 0.79674 | 0.79674 | 0.79674 | 0.0 | 2.57 Comm | 0.39019 | 0.39019 | 0.39019 | 0.0 | 1.26 Output | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.00 Modify | 0.022918 | 0.022918 | 0.022918 | 0.0 | 0.07 Other | | 1.31 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 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 : 63428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63428 -198.23583 -198.23583 7.0462203 -58.420903 43.121906 36.437658 -198.23583 0 63500 -198.23611 -198.23611 -3.0247941 -5.1562009 -0.77025339 -3.1479279 -198.23611 0 63600 -198.23612 -198.23612 0.096468055 0.044450914 -0.24257865 0.4875319 -198.23612 0 63700 -198.23612 -198.23612 0.0017221631 0.066909271 -0.0093901868 -0.052352595 -198.23612 0 63800 -198.23612 -198.23612 0.031274535 0.087220882 0.032781184 -0.026178461 -198.23612 0 63900 -198.23612 -198.23612 -0.0060342251 -0.01563084 -0.007344726 0.0048728906 -198.23612 0 64000 -198.23612 -198.23612 0.0055345068 0.0096778738 0.0050692118 0.0018564347 -198.23612 0 64100 -198.23612 -198.23612 -0.0016293815 -0.0024751539 -0.0056419715 0.003228981 -198.23612 0 64200 -198.23612 -198.23612 -0.0064426957 -0.0072846765 -0.0082266489 -0.0038167618 -198.23612 0 64300 -198.23612 -198.23612 0.0011241657 0.0012083582 0.0010483682 0.0011157706 -198.23612 0 64400 -198.23612 -198.23612 -0.00049162673 -0.00012415858 -0.00036339891 -0.00098732271 -198.23612 0 64419 -198.23612 -198.23612 -0.00038648777 -0.00020311009 -9.9972391e-05 -0.00085638083 -198.23612 0 Loop time of 33.5937 on 1 procs for 991 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 = -198.235825164 -198.23612336 -198.23612336 Force two-norm initial, final = 0.332451 3.79085e-06 Force max component initial, final = 0.237983 3.48826e-06 Final line search alpha, max atom move = 1 3.48826e-06 Iterations, force evaluations = 991 1981 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.692 | 30.692 | 30.692 | 0.0 | 91.36 Neigh | 0.83815 | 0.83815 | 0.83815 | 0.0 | 2.49 Comm | 0.57402 | 0.57402 | 0.57402 | 0.0 | 1.71 Output | 0.020844 | 0.020844 | 0.020844 | 0.0 | 0.06 Modify | 0.019082 | 0.019082 | 0.019082 | 0.0 | 0.06 Other | | 1.45 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 64419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64419 -198.21583 -198.21583 6.7862647 -48.495929 33.75902 35.095703 -198.21583 0 64500 -198.21607 -198.21607 -0.92005847 -1.1906757 -3.4140329 1.8445332 -198.21607 0 64600 -198.21608 -198.21608 -0.056428985 0.32859148 -0.033650556 -0.46422787 -198.21608 0 64700 -198.21608 -198.21608 0.11825653 0.19996492 0.066139283 0.0886654 -198.21608 0 64800 -198.21608 -198.21608 -0.0059155991 -0.0058638618 -0.0096902564 -0.002192679 -198.21608 0 64900 -198.21608 -198.21608 -0.01990747 0.010903867 -0.017746447 -0.05287983 -198.21608 0 65000 -198.21608 -198.21608 -0.013632843 -0.024190191 -0.0077475196 -0.0089608201 -198.21608 0 65100 -198.21608 -198.21608 -0.00026467137 -0.0017912357 -0.0017839932 0.0027812148 -198.21608 0 65172 -198.21608 -198.21608 0.00020893025 0.00014633395 0.00016687825 0.00031357854 -198.21608 0 Loop time of 25.5702 on 1 procs for 753 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 = -198.215834912 -198.216079555 -198.216079555 Force two-norm initial, final = 0.2815 1.69251e-06 Force max component initial, final = 0.197565 1.27737e-06 Final line search alpha, max atom move = 1 1.27737e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.228 | 23.228 | 23.228 | 0.0 | 90.84 Neigh | 0.83437 | 0.83437 | 0.83437 | 0.0 | 3.26 Comm | 0.38154 | 0.38154 | 0.38154 | 0.0 | 1.49 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0017388 | 0.0017388 | 0.0017388 | 0.0 | 0.01 Other | | 1.124 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 65172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65172 -198.19991 -198.19991 5.2315645 -38.035255 25.246416 28.483532 -198.19991 0 65200 -198.20004 -198.20004 -1.247209 -1.1941684 -0.14770784 -2.3997507 -198.20004 0 65300 -198.20006 -198.20006 0.72733388 -0.57187697 0.42884647 2.3250321 -198.20006 0 65400 -198.20006 -198.20006 1.0918583 0.78734322 0.92400751 1.5642241 -198.20006 0 65500 -198.20006 -198.20006 0.11813545 0.047097806 -0.00046339282 0.30777194 -198.20006 0 65600 -198.20006 -198.20006 0.0012928663 -0.0069163318 0.0025096814 0.0082852493 -198.20006 0 65700 -198.20006 -198.20006 0.0031075427 0.022096772 0.0065379645 -0.019312108 -198.20006 0 65800 -198.20006 -198.20006 -0.0007651591 -0.0031580412 -0.0027913486 0.0036539126 -198.20006 0 65900 -198.20006 -198.20006 -0.0012572078 0.0088873738 -0.0084509155 -0.0042080816 -198.20006 0 65982 -198.20006 -198.20006 3.5194162e-07 4.8541437e-06 4.8461765e-06 -8.6444953e-06 -198.20006 0 Loop time of 27.0721 on 1 procs for 810 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.199905315 -198.200059822 -198.200059822 Force two-norm initial, final = 0.220463 2.98887e-07 Force max component initial, final = 0.154959 7.93946e-08 Final line search alpha, max atom move = 0.5 3.96973e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.918 | 24.918 | 24.918 | 0.0 | 92.04 Neigh | 0.56481 | 0.56481 | 0.56481 | 0.0 | 2.09 Comm | 0.4068 | 0.4068 | 0.4068 | 0.0 | 1.50 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0018694 | 0.0018694 | 0.0018694 | 0.0 | 0.01 Other | | 1.18 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 65982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65982 -198.18966 -198.18966 2.6342179 -23.578048 14.147322 17.33338 -198.18966 0 66000 -198.18971 -198.18971 -1.1635738 -0.62921833 -0.96095993 -1.9005431 -198.18971 0 66100 -198.18972 -198.18972 -0.2144581 -0.33318585 -0.81736039 0.50717193 -198.18972 0 66200 -198.18972 -198.18972 -0.013236851 -0.017159047 0.0024532588 -0.025004765 -198.18972 0 66300 -198.18972 -198.18972 -0.013617818 -0.022062719 -0.007032349 -0.011758386 -198.18972 0 66400 -198.18972 -198.18972 0.00075135765 0.003376236 0.0019236806 -0.0030458436 -198.18972 0 66500 -198.18972 -198.18972 -1.8572804e-05 -2.7786562e-05 4.0122519e-05 -6.8054368e-05 -198.18972 0 66502 -198.18972 -198.18972 3.596528e-07 2.9412827e-05 3.3676291e-06 -3.1701498e-05 -198.18972 0 Loop time of 17.3314 on 1 procs for 520 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 = -198.1896571 -198.189718216 -198.189718216 Force two-norm initial, final = 0.133286 1.77311e-07 Force max component initial, final = 0.0960631 1.29154e-07 Final line search alpha, max atom move = 1 1.29154e-07 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.161 | 16.161 | 16.161 | 0.0 | 93.25 Neigh | 0.24288 | 0.24288 | 0.24288 | 0.0 | 1.40 Comm | 0.20831 | 0.20831 | 0.20831 | 0.0 | 1.20 Output | 0.00024462 | 0.00024462 | 0.00024462 | 0.0 | 0.00 Modify | 0.037903 | 0.037903 | 0.037903 | 0.0 | 0.22 Other | | 0.6812 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66502 -198.18611 -198.18611 1.1852433 -8.0022169 5.0274472 6.5304997 -198.18611 0 66600 -198.18612 -198.18612 0.0069479616 0.028263514 0.0079437987 -0.015363427 -198.18612 0 66700 -198.18612 -198.18612 0.034369187 0.045488516 0.02776405 0.029854995 -198.18612 0 66800 -198.18612 -198.18612 0.037581828 0.027733904 0.015143988 0.06986759 -198.18612 0 66900 -198.18612 -198.18612 -0.0049211121 -0.021442003 -0.031638671 0.038317338 -198.18612 0 67000 -198.18612 -198.18612 -0.0043002575 -0.012770909 0.0042653868 -0.0043952504 -198.18612 0 67100 -198.18612 -198.18612 0.0089759336 0.012012617 0.0040520606 0.010863124 -198.18612 0 67200 -198.18612 -198.18612 -0.0024808574 -0.0080700811 0.0035105725 -0.0028830637 -198.18612 0 67289 -198.18612 -198.18612 -6.4260919e-07 2.2371896e-07 -5.9211988e-06 3.7696523e-06 -198.18612 0 Loop time of 24.9149 on 1 procs for 787 steps with 116 atoms 98.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.186112253 -198.186121901 -198.186121901 Force two-norm initial, final = 0.0471824 2.86846e-07 Force max component initial, final = 0.0326039 6.79376e-08 Final line search alpha, max atom move = 0.5 3.39688e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.509 | 23.509 | 23.509 | 0.0 | 94.36 Neigh | 0.086032 | 0.086032 | 0.086032 | 0.0 | 0.35 Comm | 0.35794 | 0.35794 | 0.35794 | 0.0 | 1.44 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0017951 | 0.0017951 | 0.0017951 | 0.0 | 0.01 Other | | 0.9594 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67289 -198.18979 -198.18979 -1.285109 7.6177262 -5.5244501 -5.9486032 -198.18979 0 67300 -198.18979 -198.18979 -2.4941296 -4.5502942 -0.79908309 -2.1330114 -198.18979 0 67400 -198.1898 -198.1898 -0.10069897 0.055533595 -0.2202316 -0.1373989 -198.1898 0 67500 -198.1898 -198.1898 -0.0083918793 -0.0078423976 -0.011696452 -0.0056367881 -198.1898 0 67600 -198.1898 -198.1898 -0.0048134377 -0.0060193275 0.001845252 -0.010266238 -198.1898 0 67700 -198.1898 -198.1898 -0.00016798888 -0.00012027723 -0.00031219941 -7.1489987e-05 -198.1898 0 67800 -198.1898 -198.1898 -1.0963458e-05 -1.5936954e-05 -5.445691e-06 -1.1507729e-05 -198.1898 0 67900 -198.1898 -198.1898 2.3628759e-06 8.3933981e-06 -5.2547363e-06 3.9499661e-06 -198.1898 0 68000 -198.1898 -198.1898 1.188526e-06 2.9437553e-07 2.0555452e-06 1.2156573e-06 -198.1898 0 68100 -198.1898 -198.1898 -7.7019642e-10 9.7091452e-10 -1.5369319e-09 -1.7445718e-09 -198.1898 0 68200 -198.1898 -198.1898 -6.2684628e-09 -7.2552359e-09 -7.0287935e-09 -4.521359e-09 -198.1898 0 68208 -198.1898 -198.1898 9.3086214e-10 6.9772388e-10 1.7156566e-09 3.7920588e-10 -198.1898 0 Loop time of 29.4818 on 1 procs for 919 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 = -198.189788371 -198.189797036 -198.189797036 Force two-norm initial, final = 0.0457103 1.02016e-11 Force max component initial, final = 0.0310377 6.9904e-12 Final line search alpha, max atom move = 1 6.9904e-12 Iterations, force evaluations = 919 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.447 | 27.447 | 27.447 | 0.0 | 93.10 Neigh | 0.16778 | 0.16778 | 0.16778 | 0.0 | 0.57 Comm | 0.47578 | 0.47578 | 0.47578 | 0.0 | 1.61 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.0028331 | 0.0028331 | 0.0028331 | 0.0 | 0.01 Other | | 1.388 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 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 : 68208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68208 -198.20028 -198.20028 -3.5646529 22.779078 -15.688311 -17.784725 -198.20028 0 68300 -198.20034 -198.20034 0.098748879 -0.56647767 -0.38753389 1.2502582 -198.20034 0 68400 -198.20034 -198.20034 0.014111778 -0.0038526093 0.13711812 -0.09093018 -198.20034 0 68500 -198.20034 -198.20034 0.0070008436 -0.0041814699 0.046196624 -0.021012624 -198.20034 0 68600 -198.20034 -198.20034 0.063127283 0.039660365 0.081938306 0.067783177 -198.20034 0 68700 -198.20034 -198.20034 -2.3132275e-05 -0.00075354672 -5.0153011e-05 0.00073430291 -198.20034 0 68784 -198.20034 -198.20034 -6.9909295e-05 -0.00058882106 -0.0034629441 0.0038420373 -198.20034 0 Loop time of 19.605 on 1 procs for 576 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 = -198.200280947 -198.200342628 -198.200342628 Force two-norm initial, final = 0.134789 2.13002e-05 Force max component initial, final = 0.09281 1.56544e-05 Final line search alpha, max atom move = 1 1.56544e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.036 | 18.036 | 18.036 | 0.0 | 92.00 Neigh | 0.48438 | 0.48438 | 0.48438 | 0.0 | 2.47 Comm | 0.29168 | 0.29168 | 0.29168 | 0.0 | 1.49 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0016906 | 0.0016906 | 0.0016906 | 0.0 | 0.01 Other | | 0.7913 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 48 Dangerous builds = 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 : 68784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68784 -198.21655 -198.21655 -6.4599091 34.748237 -25.735048 -28.392915 -198.21655 0 68800 -198.21667 -198.21667 0.8757891 1.9730351 1.910993 -1.2566608 -198.21667 0 68900 -198.2167 -198.2167 -0.90941404 -2.2038577 -0.51061938 -0.01376506 -198.2167 0 69000 -198.2167 -198.2167 -0.0091945703 0.018668728 -0.028520525 -0.017731914 -198.2167 0 69100 -198.2167 -198.2167 -0.0092251001 0.063755996 -0.033851321 -0.057579975 -198.2167 0 69200 -198.2167 -198.2167 0.013610772 0.0014087969 0.030505391 0.008918127 -198.2167 0 69300 -198.2167 -198.2167 5.5229184e-06 1.6119371e-05 1.1072046e-05 -1.0622662e-05 -198.2167 0 69400 -198.2167 -198.2167 -4.9373989e-11 -1.0161027e-07 7.1777936e-08 2.9684209e-08 -198.2167 0 69500 -198.2167 -198.2167 -7.4756595e-10 -6.737077e-09 -6.1821695e-09 1.0676549e-08 -198.2167 0 69600 -198.2167 -198.2167 4.2672091e-10 7.8661297e-10 -1.8074807e-10 6.7429783e-10 -198.2167 0 69623 -198.2167 -198.2167 1.6417668e-10 1.0460311e-11 1.8390754e-10 2.9816218e-10 -198.2167 0 Loop time of 26.9583 on 1 procs for 839 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 = -198.216550798 -198.216701741 -198.216701741 Force two-norm initial, final = 0.211993 1.98561e-12 Force max component initial, final = 0.141572 1.21485e-12 Final line search alpha, max atom move = 1 1.21485e-12 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.842 | 24.842 | 24.842 | 0.0 | 92.15 Neigh | 0.62858 | 0.62858 | 0.62858 | 0.0 | 2.33 Comm | 0.33964 | 0.33964 | 0.33964 | 0.0 | 1.26 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.022826 | 0.022826 | 0.022826 | 0.0 | 0.08 Other | | 1.125 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 69623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69623 -198.23692 -198.23692 -6.4846816 48.33818 -34.518566 -33.273658 -198.23692 0 69700 -198.23715 -198.23715 1.5748131 3.5284374 1.5595225 -0.36352063 -198.23715 0 69800 -198.23716 -198.23716 1.6637414 1.644662 1.3258343 2.020728 -198.23716 0 69900 -198.23716 -198.23716 -0.032274231 0.018224075 -0.026587563 -0.088459206 -198.23716 0 70000 -198.23716 -198.23716 -0.014200166 -0.014470436 -0.015304268 -0.012825793 -198.23716 0 70100 -198.23716 -198.23716 -0.022979726 -0.0074276942 -0.031056008 -0.030455475 -198.23716 0 70200 -198.23716 -198.23716 0.064604528 0.051550998 0.065099702 0.077162884 -198.23716 0 70300 -198.23716 -198.23716 -0.00079502138 -0.012591711 0.0026949107 0.007511736 -198.23716 0 70400 -198.23716 -198.23716 -0.0062922157 -0.0032478472 -0.056143278 0.040514479 -198.23716 0 70500 -198.23716 -198.23716 -0.0030992022 0.0084146642 0.012469431 -0.030181702 -198.23716 0 70600 -198.23716 -198.23716 -0.0003028542 -0.0020576688 -0.002727241 0.0038763471 -198.23716 0 70680 -198.23716 -198.23716 2.3751655e-06 -1.9671076e-05 1.8530216e-05 8.2663565e-06 -198.23716 0 Loop time of 34.3765 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.236924018 -198.237164044 -198.237164044 Force two-norm initial, final = 0.278817 1.84478e-06 Force max component initial, final = 0.19693 4.26748e-07 Final line search alpha, max atom move = 0.5 2.13374e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.193 | 31.193 | 31.193 | 0.0 | 90.74 Neigh | 1.2645 | 1.2645 | 1.2645 | 0.0 | 3.68 Comm | 0.6476 | 0.6476 | 0.6476 | 0.0 | 1.88 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.022836 | 0.022836 | 0.022836 | 0.0 | 0.07 Other | | 1.248 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 156 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 : 70680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70680 -198.25906 -198.25906 -6.7464905 58.049948 -42.133999 -36.155421 -198.25906 0 70700 -198.25931 -198.25931 1.7203914 2.4333572 0.75544026 1.9723768 -198.25931 0 70800 -198.25935 -198.25935 -0.087059722 -0.2218111 -0.071178156 0.031810093 -198.25935 0 70900 -198.25935 -198.25935 0.30869685 0.36158092 0.62160453 -0.057094917 -198.25935 0 71000 -198.25935 -198.25935 0.011265331 -0.063298543 0.24731756 -0.15022302 -198.25935 0 71100 -198.25935 -198.25935 0.0044189207 -0.045129407 0.035814421 0.022571749 -198.25935 0 71200 -198.25935 -198.25935 -0.001915692 -0.0021124515 -0.0019576579 -0.0016769664 -198.25935 0 71231 -198.25935 -198.25935 0.0003802551 0.00025265049 0.0002263946 0.0006617202 -198.25935 0 Loop time of 18.2486 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.259057194 -198.259353714 -198.259353714 Force two-norm initial, final = 0.328667 3.88075e-06 Force max component initial, final = 0.23648 2.69589e-06 Final line search alpha, max atom move = 1 2.69589e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.691 | 15.691 | 15.691 | 0.0 | 85.98 Neigh | 0.80079 | 0.80079 | 0.80079 | 0.0 | 4.39 Comm | 0.46067 | 0.46067 | 0.46067 | 0.0 | 2.52 Output | 0.01663 | 0.01663 | 0.01663 | 0.0 | 0.09 Modify | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.01 Other | | 1.278 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 100 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 : 71231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71231 -198.27993 -198.27993 -6.2738716 64.345764 -49.266836 -33.900542 -198.27993 0 71300 -198.28021 -198.28021 -0.35674878 0.34364271 -0.13202205 -1.281867 -198.28021 0 71400 -198.28022 -198.28022 -0.31322322 -0.2955376 -0.40055182 -0.24358024 -198.28022 0 71500 -198.28022 -198.28022 -0.1755498 -0.14760429 -0.14677659 -0.23226853 -198.28022 0 71600 -198.28022 -198.28022 -0.032685699 0.08500473 -0.082991937 -0.10006989 -198.28022 0 71700 -198.28022 -198.28022 -0.0025134381 0.0080008837 -0.014037904 -0.0015032937 -198.28022 0 71800 -198.28022 -198.28022 0.0034238354 2.3551691e-05 0.0040313183 0.0062166364 -198.28022 0 71900 -198.28022 -198.28022 0.0001505198 0.00094520949 -0.00028409917 -0.00020955091 -198.28022 0 72000 -198.28022 -198.28022 2.4737407e-06 -1.1513834e-05 1.6539175e-05 2.3958809e-06 -198.28022 0 72100 -198.28022 -198.28022 4.0838233e-07 4.8752226e-07 5.8904305e-07 1.4858167e-07 -198.28022 0 72200 -198.28022 -198.28022 -5.4911366e-08 -3.0452556e-07 -2.8090816e-07 4.2069963e-07 -198.28022 0 72300 -198.28022 -198.28022 3.9220003e-07 3.363173e-07 5.5464364e-07 2.8563916e-07 -198.28022 0 72400 -198.28022 -198.28022 -2.0314205e-09 -1.9289538e-09 -4.9398812e-09 7.7457339e-10 -198.28022 0 72500 -198.28022 -198.28022 -9.2335677e-10 1.1971634e-09 -1.1388481e-09 -2.8283856e-09 -198.28022 0 72573 -198.28022 -198.28022 -4.5801695e-10 -5.2252093e-11 -4.4460017e-10 -8.7719858e-10 -198.28022 0 Loop time of 43.4032 on 1 procs for 1342 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 = -198.279932233 -198.280222357 -198.280222357 Force two-norm initial, final = 0.359005 4.11342e-12 Force max component initial, final = 0.26211 3.57353e-12 Final line search alpha, max atom move = 1 3.57353e-12 Iterations, force evaluations = 1342 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.176 | 40.176 | 40.176 | 0.0 | 92.57 Neigh | 0.76224 | 0.76224 | 0.76224 | 0.0 | 1.76 Comm | 0.75907 | 0.75907 | 0.75907 | 0.0 | 1.75 Output | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.00 Modify | 0.0039079 | 0.0039079 | 0.0039079 | 0.0 | 0.01 Other | | 1.701 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 86 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72573 -198.29598 -198.29598 -3.3703207 67.783769 -53.413275 -24.481456 -198.29598 0 72600 -198.29617 -198.29617 -0.97839371 -0.14089462 -2.3491361 -0.44515035 -198.29617 0 72700 -198.29619 -198.29619 -0.54015923 -1.2086959 -0.6363678 0.22458599 -198.29619 0 72800 -198.29619 -198.29619 -0.46879251 -0.79408274 -0.85981995 0.24752515 -198.29619 0 72900 -198.29619 -198.29619 -0.21158466 -0.42902478 -0.37033059 0.1646014 -198.29619 0 73000 -198.29619 -198.29619 -0.053312275 -0.053187904 -0.025315672 -0.081433249 -198.29619 0 73100 -198.29619 -198.29619 -0.14680182 -0.27762315 -0.20761772 0.04483541 -198.29619 0 73200 -198.29619 -198.29619 0.0018005648 -0.0021470015 0.0007099456 0.0068387504 -198.29619 0 73215 -198.29619 -198.29619 -0.0024911756 0.00011481205 -0.002760684 -0.0048276548 -198.29619 0 Loop time of 20.5614 on 1 procs for 642 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.295975542 -198.296189993 -198.296189993 Force two-norm initial, final = 0.366062 2.27872e-05 Force max component initial, final = 0.276099 1.96655e-05 Final line search alpha, max atom move = 1 1.96655e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.885 | 18.885 | 18.885 | 0.0 | 91.85 Neigh | 0.44182 | 0.44182 | 0.44182 | 0.0 | 2.15 Comm | 0.30367 | 0.30367 | 0.30367 | 0.0 | 1.48 Output | 0.020702 | 0.020702 | 0.020702 | 0.0 | 0.10 Modify | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.01 Other | | 0.9086 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 46 Dangerous builds = 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 : 73215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73215 -198.30341 -198.30341 -1.3033037 65.309281 -56.890167 -12.329026 -198.30341 0 73300 -198.30353 -198.30353 0.27545609 0.040391315 0.27900344 0.5069735 -198.30353 0 73400 -198.30353 -198.30353 0.24591653 0.10583026 0.053721705 0.57819764 -198.30353 0 73500 -198.30353 -198.30353 0.18097552 0.062228133 0.096581436 0.384117 -198.30353 0 73600 -198.30353 -198.30353 0.0051571596 -0.034859692 0.14565448 -0.095323305 -198.30353 0 73700 -198.30353 -198.30353 0.045441805 0.013521999 0.028617766 0.094185648 -198.30353 0 73800 -198.30353 -198.30353 0.00098682843 0.020040216 0.0073527434 -0.024432474 -198.30353 0 73900 -198.30353 -198.30353 -0.019049547 -0.064845547 -0.048478163 0.05617507 -198.30353 0 73999 -198.30353 -198.30353 0.0027279342 0.0025789429 0.0036439504 0.0019609094 -198.30353 0 Loop time of 24.775 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.303405385 -198.303534318 -198.303534318 Force two-norm initial, final = 0.356506 2.093e-05 Force max component initial, final = 0.266012 1.48474e-05 Final line search alpha, max atom move = 1 1.48474e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.081 | 23.081 | 23.081 | 0.0 | 93.16 Neigh | 0.36815 | 0.36815 | 0.36815 | 0.0 | 1.49 Comm | 0.30013 | 0.30013 | 0.30013 | 0.0 | 1.21 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0017903 | 0.0017903 | 0.0017903 | 0.0 | 0.01 Other | | 1.024 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 38 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73999 -198.29883 -198.29883 1.2806973 55.665986 -59.765265 7.9413717 -198.29883 0 74000 -198.29891 -198.29891 -1.2946863 -3.0779159 2.2674601 -3.073603 -198.29891 0 74100 -198.29893 -198.29893 0.27657465 0.27183764 0.20586821 0.35201809 -198.29893 0 74200 -198.29893 -198.29893 0.1759015 0.079988597 0.089773642 0.35794228 -198.29893 0 74300 -198.29893 -198.29893 0.1487505 0.091048554 0.10064993 0.25455301 -198.29893 0 74400 -198.29893 -198.29893 -0.0086163308 -0.0064625182 -0.0068504165 -0.012536058 -198.29893 0 74500 -198.29893 -198.29893 -0.0055335233 -0.016905956 -0.042289604 0.042594989 -198.29893 0 74600 -198.29893 -198.29893 0.0050616885 -0.0089209426 -0.0011564386 0.025262447 -198.29893 0 74700 -198.29893 -198.29893 0.0044125953 -0.00094789029 0.0039259303 0.010259746 -198.29893 0 74800 -198.29893 -198.29893 -0.00018086151 -0.00085583477 -0.00014530982 0.00045856006 -198.29893 0 74900 -198.29893 -198.29893 -0.0022758647 -0.001307154 -0.0013492898 -0.0041711503 -198.29893 0 75000 -198.29893 -198.29893 -7.4696348e-05 8.6970901e-06 -0.00012381448 -0.00010897166 -198.29893 0 75061 -198.29893 -198.29893 1.1222628e-07 -9.2401489e-08 -1.5093075e-06 1.9383879e-06 -198.29893 0 Loop time of 33.1836 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.298826437 -198.298928285 -198.298928285 Force two-norm initial, final = 0.334333 1.29931e-07 Force max component initial, final = 0.243425 2.159e-08 Final line search alpha, max atom move = 0.5 1.0795e-08 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.402 | 31.402 | 31.402 | 0.0 | 94.63 Neigh | 0.19265 | 0.19265 | 0.19265 | 0.0 | 0.58 Comm | 0.33557 | 0.33557 | 0.33557 | 0.0 | 1.01 Output | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.00 Modify | 0.0025659 | 0.0025659 | 0.0025659 | 0.0 | 0.01 Other | | 1.251 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 12 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75061 -198.27943 -198.27943 6.104519 44.572777 -59.769646 33.510426 -198.27943 0 75100 -198.27968 -198.27968 -0.4925361 -1.938843 -0.61540651 1.0766412 -198.27968 0 75200 -198.27969 -198.27969 0.00090284928 -0.14018518 -0.2506336 0.39352733 -198.27969 0 75300 -198.2797 -198.2797 -0.018409131 -0.19891223 -0.074530713 0.21821555 -198.2797 0 75400 -198.2797 -198.2797 0.11307702 -0.10083052 0.22201344 0.21804813 -198.2797 0 75500 -198.2797 -198.2797 -0.28162466 -1.2051723 -0.75048619 1.1107845 -198.2797 0 75600 -198.2797 -198.2797 -0.1097364 -0.19107377 -0.1979284 0.059792959 -198.2797 0 75700 -198.2797 -198.2797 -0.098378905 -0.19610966 -0.18265629 0.083629232 -198.2797 0 75800 -198.2797 -198.2797 0.064675592 -0.013195674 0.079386854 0.1278356 -198.2797 0 75900 -198.2797 -198.2797 0.04573626 0.084859349 0.048679758 0.0036696717 -198.2797 0 76000 -198.2797 -198.2797 -0.087702748 -0.1104967 -0.11298153 -0.039630015 -198.2797 0 76100 -198.2797 -198.2797 -0.071481147 -0.082673528 -0.10343193 -0.028337984 -198.2797 0 76200 -198.2797 -198.2797 -0.012449971 -0.020716651 -0.024829267 0.008196005 -198.2797 0 76300 -198.2797 -198.2797 0.0035447198 0.0047594929 0.0032418723 0.0026327943 -198.2797 0 76400 -198.2797 -198.2797 0.0011703316 0.000451003 0.0017061953 0.0013537967 -198.2797 0 76500 -198.2797 -198.2797 -0.0025859364 -0.0050398056 -0.00075795396 -0.0019600498 -198.2797 0 76600 -198.2797 -198.2797 0.0002540046 0.00088497147 0.00011631682 -0.00023927449 -198.2797 0 76700 -198.2797 -198.2797 7.7730543e-07 8.3485409e-05 -0.00010886589 2.7712398e-05 -198.2797 0 76794 -198.2797 -198.2797 -1.0042862e-05 -1.8994214e-05 -3.0064537e-06 -8.1279173e-06 -198.2797 0 Loop time of 55.1382 on 1 procs for 1733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.279430272 -198.27969801 -198.27969801 Force two-norm initial, final = 0.334153 1.05054e-07 Force max component initial, final = 0.243447 7.73479e-08 Final line search alpha, max atom move = 1 7.73479e-08 Iterations, force evaluations = 1733 3465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.921 | 50.921 | 50.921 | 0.0 | 92.35 Neigh | 1.1052 | 1.1052 | 1.1052 | 0.0 | 2.00 Comm | 0.86411 | 0.86411 | 0.86411 | 0.0 | 1.57 Output | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.00 Modify | 0.02486 | 0.02486 | 0.02486 | 0.0 | 0.05 Other | | 2.223 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 137 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 : 76794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76794 -198.24408 -198.24408 11.087217 30.815998 -56.354644 58.800298 -198.24408 0 76800 -198.24454 -198.24454 2.4645392 1.4225803 3.6724335 2.2986037 -198.24454 0 76900 -198.24474 -198.24474 -1.4144464 -0.089868336 1.5510232 -5.704494 -198.24474 0 77000 -198.24477 -198.24477 0.31523243 0.28213685 0.99769973 -0.3341393 -198.24477 0 77100 -198.24477 -198.24477 -0.22340233 -0.11566934 -0.078850711 -0.47568695 -198.24477 0 77200 -198.24477 -198.24477 0.11404587 0.13212282 -0.035537359 0.24555214 -198.24477 0 77300 -198.24477 -198.24477 0.18314348 0.090876575 0.15257608 0.30597779 -198.24477 0 77400 -198.24477 -198.24477 -0.022008386 -0.030448148 -0.0092303772 -0.026346632 -198.24477 0 77500 -198.24477 -198.24477 0.020963166 0.017070214 0.018459216 0.027360068 -198.24477 0 77600 -198.24477 -198.24477 -0.012116117 -0.0005605814 -0.012338062 -0.023449709 -198.24477 0 77700 -198.24477 -198.24477 0.020392325 0.022865392 0.021077381 0.017234201 -198.24477 0 77800 -198.24477 -198.24477 0.029379877 0.039797298 0.040601532 0.0077408012 -198.24477 0 77900 -198.24477 -198.24477 0.001826501 0.0046835754 0.0048618553 -0.0040659276 -198.24477 0 78000 -198.24477 -198.24477 -0.0013197487 0.0017626541 -0.00075083323 -0.004971067 -198.24477 0 78100 -198.24477 -198.24477 0.00019544508 0.00083969625 -0.0010463299 0.00079296889 -198.24477 0 78200 -198.24477 -198.24477 1.4114698e-06 4.5845744e-06 1.7230215e-06 -2.0731866e-06 -198.24477 0 78300 -198.24477 -198.24477 -5.6677559e-08 -4.1387865e-08 -8.7566324e-08 -4.1078488e-08 -198.24477 0 78385 -198.24477 -198.24477 -8.0672241e-09 -1.1049982e-08 -1.0224862e-08 -2.9268289e-09 -198.24477 0 Loop time of 51.0703 on 1 procs for 1591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.244078368 -198.244769421 -198.244769421 Force two-norm initial, final = 0.358372 6.42619e-11 Force max component initial, final = 0.239511 4.50074e-11 Final line search alpha, max atom move = 1 4.50074e-11 Iterations, force evaluations = 1591 3182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.44 | 46.44 | 46.44 | 0.0 | 90.93 Neigh | 1.7426 | 1.7426 | 1.7426 | 0.0 | 3.41 Comm | 0.87966 | 0.87966 | 0.87966 | 0.0 | 1.72 Output | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.00 Modify | 0.020572 | 0.020572 | 0.020572 | 0.0 | 0.04 Other | | 1.987 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 194 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 : 78385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78385 -198.19335 -198.19335 17.030722 12.940461 -51.614951 89.766656 -198.19335 0 78400 -198.19438 -198.19438 2.660915 5.0904435 7.4409221 -4.5486206 -198.19438 0 78500 -198.19466 -198.19466 -1.5191753 -1.9551051 -1.3249165 -1.2775041 -198.19466 0 78600 -198.19468 -198.19468 -0.39681694 -0.48056183 -1.0312723 0.32138334 -198.19468 0 78700 -198.19468 -198.19468 -0.65325215 -1.2467647 -1.2409177 0.52792589 -198.19468 0 78800 -198.19468 -198.19468 -0.34158882 -0.14703138 -0.14328835 -0.73444673 -198.19468 0 78900 -198.19468 -198.19468 -0.2477292 -0.14009952 -0.13574415 -0.46734392 -198.19468 0 79000 -198.19468 -198.19468 -0.094817262 -0.08117219 -0.080371842 -0.12290775 -198.19468 0 79100 -198.19468 -198.19468 -0.029860786 0.12237742 0.065957842 -0.27791762 -198.19468 0 79200 -198.19468 -198.19468 0.050279095 0.074869504 0.098602836 -0.022635054 -198.19468 0 79300 -198.19468 -198.19468 7.8532437e-07 9.8606316e-05 7.9407248e-05 -0.00017565759 -198.19468 0 79377 -198.19468 -198.19468 -0.00047822067 -0.00094594854 -0.00039198713 -9.6726346e-05 -198.19468 0 Loop time of 32.3012 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.193345138 -198.194681577 -198.194681577 Force two-norm initial, final = 0.431516 4.41007e-06 Force max component initial, final = 0.365717 3.85425e-06 Final line search alpha, max atom move = 1 3.85425e-06 Iterations, force evaluations = 992 1983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.283 | 29.283 | 29.283 | 0.0 | 90.66 Neigh | 1.2169 | 1.2169 | 1.2169 | 0.0 | 3.77 Comm | 0.43994 | 0.43994 | 0.43994 | 0.0 | 1.36 Output | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.00 Modify | 0.059402 | 0.059402 | 0.059402 | 0.0 | 0.18 Other | | 1.301 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 165 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 : 79377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79377 -198.1295 -198.1295 21.869912 -4.9804427 -45.642929 116.23311 -198.1295 0 79400 -198.13127 -198.13127 2.1152638 5.821006 3.3996212 -2.8748358 -198.13127 0 79500 -198.13155 -198.13155 -1.561965 -0.95409477 -1.9697859 -1.7620142 -198.13155 0 79600 -198.13159 -198.13159 -0.58203408 -1.3580062 -0.41100942 0.022913413 -198.13159 0 79700 -198.1316 -198.1316 0.33913701 0.56721381 0.56905087 -0.11885364 -198.1316 0 79800 -198.1316 -198.1316 0.18601623 0.32464466 0.15609214 0.077311881 -198.1316 0 79900 -198.1316 -198.1316 0.086811717 0.097444055 0.1450336 0.017957496 -198.1316 0 80000 -198.1316 -198.1316 0.022662257 0.095814748 0.017070219 -0.044898196 -198.1316 0 80100 -198.1316 -198.1316 0.027685409 0.029818085 0.093106257 -0.039868113 -198.1316 0 80200 -198.1316 -198.1316 0.024619953 0.033368211 0.020702032 0.019789617 -198.1316 0 80300 -198.1316 -198.1316 -0.00083937048 -0.0032675935 -0.013248505 0.013997987 -198.1316 0 80400 -198.1316 -198.1316 -0.0004230348 -0.00093040262 -0.00044260115 0.00010389938 -198.1316 0 80445 -198.1316 -198.1316 -5.854034e-05 -0.00099645267 -0.0010691009 0.0018899326 -198.1316 0 Loop time of 34.9417 on 1 procs for 1068 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.129498243 -198.131600919 -198.131600919 Force two-norm initial, final = 0.517815 1.08485e-05 Force max component initial, final = 0.473614 7.69892e-06 Final line search alpha, max atom move = 1 7.69892e-06 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.111 | 31.111 | 31.111 | 0.0 | 89.04 Neigh | 1.7752 | 1.7752 | 1.7752 | 0.0 | 5.08 Comm | 0.69779 | 0.69779 | 0.69779 | 0.0 | 2.00 Output | 0.00052953 | 0.00052953 | 0.00052953 | 0.0 | 0.00 Modify | 0.023209 | 0.023209 | 0.023209 | 0.0 | 0.07 Other | | 1.334 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 195 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80445 -198.05601 -198.05601 25.97307 -20.034616 -38.680895 136.63472 -198.05601 0 80500 -198.05856 -198.05856 2.0141418 -3.9925717 4.3604525 5.6745446 -198.05856 0 80600 -198.05875 -198.05875 4.0405453 2.4122595 -0.60124718 10.310624 -198.05875 0 80700 -198.05879 -198.05879 1.0485384 0.70882074 1.9403778 0.49641656 -198.05879 0 80800 -198.05881 -198.05881 0.61763902 0.16756332 1.4498392 0.23551454 -198.05881 0 80900 -198.05881 -198.05881 -0.46065423 -1.0277238 -0.77453571 0.42029679 -198.05881 0 81000 -198.05881 -198.05881 -0.099893805 -0.06310093 0.00669548 -0.24327597 -198.05881 0 81100 -198.05881 -198.05881 -0.099038899 -0.063665891 -0.088324501 -0.1451263 -198.05881 0 81200 -198.05881 -198.05881 0.095939016 0.24865673 -0.036525498 0.075685813 -198.05881 0 81300 -198.05881 -198.05881 0.13187365 0.098794788 -0.10940982 0.40623598 -198.05881 0 81400 -198.05881 -198.05881 0.070141959 0.059351474 0.065271987 0.085802415 -198.05881 0 81500 -198.05881 -198.05881 -0.0097649309 0.01083585 -0.023042981 -0.017087662 -198.05881 0 81600 -198.05881 -198.05881 -0.055599878 -0.026256868 -0.019843873 -0.12069889 -198.05881 0 81700 -198.05881 -198.05881 0.04685629 0.035065873 0.045543065 0.059959931 -198.05881 0 81800 -198.05881 -198.05881 0.14701851 0.30415233 0.23151953 -0.094616331 -198.05881 0 81900 -198.05881 -198.05881 0.0044369875 0.01399649 0.0096976606 -0.010383188 -198.05881 0 82000 -198.05881 -198.05881 -0.01432892 -0.02550829 -0.025040451 0.0075619803 -198.05881 0 82100 -198.05881 -198.05881 -0.0023238087 -0.0036811727 -0.0035775828 0.00028732921 -198.05881 0 82200 -198.05881 -198.05881 -0.0024176689 -0.0014451327 -0.0014590536 -0.0043488205 -198.05881 0 82264 -198.05881 -198.05881 0.0010080972 0.0011375427 0.0010175659 0.00086918301 -198.05881 0 Loop time of 59.0953 on 1 procs for 1819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.056013397 -198.058813393 -198.058813393 Force two-norm initial, final = 0.594618 7.8712e-06 Force max component initial, final = 0.556851 4.63774e-06 Final line search alpha, max atom move = 0.5 2.31887e-06 Iterations, force evaluations = 1819 3638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.465 | 53.465 | 53.465 | 0.0 | 90.47 Neigh | 2.2896 | 2.2896 | 2.2896 | 0.0 | 3.87 Comm | 1.0424 | 1.0424 | 1.0424 | 0.0 | 1.76 Output | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.00 Modify | 0.025057 | 0.025057 | 0.025057 | 0.0 | 0.04 Other | | 2.272 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 291 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82264 -197.97707 -197.97707 28.203246 -33.343863 -32.17731 150.13091 -197.97707 0 82300 -197.98007 -197.98007 -0.07898181 7.1686776 -21.708459 14.302836 -197.98007 0 82400 -197.9803 -197.9803 -3.5608473 -8.4314648 -7.4038338 5.1527567 -197.9803 0 82500 -197.98033 -197.98033 -3.1577143 -5.2548504 -3.0929886 -1.125304 -197.98033 0 82600 -197.98033 -197.98033 0.43481253 0.6106582 1.2944509 -0.60067155 -197.98033 0 82700 -197.98033 -197.98033 0.44075895 0.2266666 0.14824279 0.94736745 -197.98033 0 82800 -197.98033 -197.98033 0.07433987 0.059527756 -0.036402459 0.19989431 -197.98033 0 82900 -197.98033 -197.98033 -0.19230578 -0.086945301 -0.088612054 -0.40136 -197.98033 0 83000 -197.98033 -197.98033 0.027601884 0.02653956 -0.08015299 0.13641908 -197.98033 0 83100 -197.98033 -197.98033 0.037538258 -0.030695524 0.092311947 0.050998352 -197.98033 0 83200 -197.98033 -197.98033 0.013350503 0.056892532 -0.010530377 -0.0063106464 -197.98033 0 83300 -197.98033 -197.98033 0.065482461 0.070627489 0.027390762 0.098429131 -197.98033 0 83400 -197.98033 -197.98033 0.011264047 0.012283081 0.003914547 0.017594514 -197.98033 0 83500 -197.98033 -197.98033 0.0027371263 0.0023218578 -2.1507881e-06 0.0058916719 -197.98033 0 83600 -197.98033 -197.98033 -0.00041162972 -0.00075348796 -0.0012341193 0.00075271808 -197.98033 0 83700 -197.98033 -197.98033 1.5411841e-06 -1.4872605e-05 7.3315459e-05 -5.3819302e-05 -197.98033 0 83800 -197.98033 -197.98033 2.9353599e-06 9.8009956e-06 -4.5078073e-07 -5.441352e-07 -197.98033 0 83900 -197.98033 -197.98033 -1.0292649e-06 -3.2585533e-06 -2.4449903e-06 2.6157489e-06 -197.98033 0 84000 -197.98033 -197.98033 -5.0479102e-08 -4.368225e-07 7.5398879e-07 -4.686036e-07 -197.98033 0 84100 -197.98033 -197.98033 6.2307528e-10 1.9364837e-09 1.4980808e-10 -2.1706591e-10 -197.98033 0 84200 -197.98033 -197.98033 1.5878976e-09 2.6801575e-09 1.2211874e-09 8.6234774e-10 -197.98033 0 84300 -197.98033 -197.98033 1.8917219e-09 3.9339428e-09 1.5215765e-09 2.1964656e-10 -197.98033 0 84322 -197.98033 -197.98033 1.8019935e-09 4.123216e-09 -5.8016541e-10 1.8629298e-09 -197.98033 0 Loop time of 65.7353 on 1 procs for 2058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.977067523 -197.980332748 -197.980332748 Force two-norm initial, final = 0.651435 2.12141e-11 Force max component initial, final = 0.611986 1.68147e-11 Final line search alpha, max atom move = 1 1.68147e-11 Iterations, force evaluations = 2058 4113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.462 | 60.462 | 60.462 | 0.0 | 91.98 Neigh | 1.5339 | 1.5339 | 1.5339 | 0.0 | 2.33 Comm | 1.103 | 1.103 | 1.103 | 0.0 | 1.68 Output | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.00 Modify | 0.046141 | 0.046141 | 0.046141 | 0.0 | 0.07 Other | | 2.59 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 186 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 : 84322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84322 -197.89663 -197.89663 27.815878 -46.705688 -26.647455 156.80078 -197.89663 0 84400 -197.89985 -197.89985 1.3878365 2.1154473 -1.5791979 3.6272601 -197.89985 0 84500 -197.90002 -197.90002 0.2051847 0.38381346 0.6471851 -0.41544446 -197.90002 0 84600 -197.90004 -197.90004 -0.13326252 0.84117444 1.3244377 -2.5653997 -197.90004 0 84700 -197.90004 -197.90004 -0.41054809 -1.9231821 0.61538064 0.076157243 -197.90004 0 84800 -197.90004 -197.90004 0.1465118 0.063058326 0.055761427 0.32071565 -197.90004 0 84900 -197.90004 -197.90004 0.17673651 0.086314494 0.091252477 0.35264256 -197.90004 0 85000 -197.90004 -197.90004 0.12865722 0.075583506 0.074577491 0.23581067 -197.90004 0 85100 -197.90004 -197.90004 0.061538482 0.17910933 0.10124789 -0.095741773 -197.90004 0 85200 -197.90004 -197.90004 0.0070434359 0.0080130115 0.0091111237 0.0040061725 -197.90004 0 85300 -197.90004 -197.90004 -0.022396834 -0.016142377 -0.029852991 -0.021195135 -197.90004 0 85400 -197.90004 -197.90004 -0.00046890813 0.0012906073 -0.0006286643 -0.0020686674 -197.90004 0 85500 -197.90004 -197.90004 -0.00075921567 -0.0012970604 -0.0014049321 0.00042434549 -197.90004 0 85600 -197.90004 -197.90004 0.00028433766 0.00023065204 0.00028693707 0.00033542388 -197.90004 0 85664 -197.90004 -197.90004 0.00032650037 0.00028934002 0.00029253493 0.00039762616 -197.90004 0 Loop time of 43.7718 on 1 procs for 1342 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.896633528 -197.900039384 -197.900039384 Force two-norm initial, final = 0.686808 2.80588e-06 Force max component initial, final = 0.639264 1.62065e-06 Final line search alpha, max atom move = 1 1.62065e-06 Iterations, force evaluations = 1342 2684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.661 | 39.661 | 39.661 | 0.0 | 90.61 Neigh | 1.7036 | 1.7036 | 1.7036 | 0.0 | 3.89 Comm | 0.8055 | 0.8055 | 0.8055 | 0.0 | 1.84 Output | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.00 Modify | 0.0035841 | 0.0035841 | 0.0035841 | 0.0 | 0.01 Other | | 1.598 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 208 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85664 -197.81824 -197.81824 27.152394 -51.556867 -21.237052 154.2511 -197.81824 0 85700 -197.82118 -197.82118 15.716841 28.170586 -2.5939169 21.573854 -197.82118 0 85800 -197.82142 -197.82142 2.8637017 3.6166943 3.1808053 1.7936054 -197.82142 0 85900 -197.82145 -197.82145 -0.23039557 1.3790584 -2.0817925 0.011547406 -197.82145 0 86000 -197.82147 -197.82147 0.04097091 0.29090066 0.12293675 -0.29092467 -197.82147 0 86100 -197.82147 -197.82147 -0.43474412 -0.31778043 -0.21110983 -0.77534209 -197.82147 0 86200 -197.82147 -197.82147 0.092292445 0.0070032309 0.054176825 0.21569728 -197.82147 0 86300 -197.82147 -197.82147 0.13761986 0.10248103 0.063190171 0.24718837 -197.82147 0 86400 -197.82147 -197.82147 0.065119123 0.070366708 0.038880592 0.08611007 -197.82147 0 86500 -197.82147 -197.82147 0.025263733 -0.0073420252 0.0056553181 0.077477905 -197.82147 0 86600 -197.82147 -197.82147 0.031887018 0.055725411 0.047951925 -0.0080162832 -197.82147 0 86700 -197.82147 -197.82147 0.01655835 0.015422024 0.015672039 0.018580987 -197.82147 0 86754 -197.82147 -197.82147 0.012140475 0.0063802135 0.0060483281 0.023992883 -197.82147 0 Loop time of 37.1947 on 1 procs for 1090 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.818240633 -197.821473722 -197.821473722 Force two-norm initial, final = 0.679621 0.000105115 Force max component initial, final = 0.629042 9.78206e-05 Final line search alpha, max atom move = 1 9.78206e-05 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.038 | 32.038 | 32.038 | 0.0 | 86.14 Neigh | 3.1264 | 3.1264 | 3.1264 | 0.0 | 8.41 Comm | 0.61548 | 0.61548 | 0.61548 | 0.0 | 1.65 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.00 Modify | 0.039316 | 0.039316 | 0.039316 | 0.0 | 0.11 Other | | 1.375 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 336 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86754 -197.7447 -197.7447 25.212263 -54.026582 -16.589079 146.25245 -197.7447 0 86800 -197.74728 -197.74728 9.192313 9.8214582 7.1737692 10.581712 -197.74728 0 86900 -197.74744 -197.74744 -6.9806531 -5.4066265 -1.8649092 -13.670424 -197.74744 0 87000 -197.74753 -197.74753 5.0505716 5.7900363 6.4465146 2.9151639 -197.74753 0 87100 -197.74754 -197.74754 0.60307463 0.97425667 0.97747505 -0.14250784 -197.74754 0 87200 -197.74755 -197.74755 0.031384646 -0.20013685 0.21741988 0.076870911 -197.74755 0 87300 -197.74755 -197.74755 0.13290613 0.042827759 -0.0048914616 0.36078208 -197.74755 0 87400 -197.74755 -197.74755 0.010571142 0.0037963996 0.0050781278 0.022838898 -197.74755 0 87500 -197.74755 -197.74755 0.014057944 0.0090581851 0.028903669 0.0042119792 -197.74755 0 87600 -197.74755 -197.74755 -0.005503162 0.0076354209 -0.0065576343 -0.017587273 -197.74755 0 87700 -197.74755 -197.74755 0.00042047402 0.0034438682 0.010773337 -0.012955784 -197.74755 0 87800 -197.74755 -197.74755 -0.015002382 -0.0015847944 -0.019524914 -0.023897438 -197.74755 0 87900 -197.74755 -197.74755 0.0013029888 0.0014233225 0.0014286528 0.001056991 -197.74755 0 87943 -197.74755 -197.74755 0.00023227489 -0.00054247791 0.00025261074 0.00098669183 -197.74755 0 Loop time of 41.5566 on 1 procs for 1189 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.744698274 -197.747549744 -197.747549744 Force two-norm initial, final = 0.649559 6.5385e-06 Force max component initial, final = 0.596587 4.02403e-06 Final line search alpha, max atom move = 1 4.02403e-06 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.666 | 34.666 | 34.666 | 0.0 | 83.42 Neigh | 4.018 | 4.018 | 4.018 | 0.0 | 9.67 Comm | 0.83787 | 0.83787 | 0.83787 | 0.0 | 2.02 Output | 0.020895 | 0.020895 | 0.020895 | 0.0 | 0.05 Modify | 0.003278 | 0.003278 | 0.003278 | 0.0 | 0.01 Other | | 2.011 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 465 Dangerous builds = 371 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87943 -197.67831 -197.67831 23.373247 -51.103942 -12.32974 133.55342 -197.67831 0 88000 -197.68048 -197.68048 -4.4857226 -13.769988 0.54407671 -0.23125664 -197.68048 0 88100 -197.68062 -197.68062 -0.54640953 2.1776713 -0.60117657 -3.2157233 -197.68062 0 88200 -197.68063 -197.68063 0.54138786 -0.21104907 0.359651 1.4755617 -197.68063 0 88300 -197.68063 -197.68063 -0.09540466 -0.10068703 -0.12498423 -0.060542718 -197.68063 0 88400 -197.68063 -197.68063 -0.35501118 -0.1297469 -0.23805276 -0.69723387 -197.68063 0 88500 -197.68063 -197.68063 -0.015170654 -0.10249661 -0.082559765 0.13954442 -197.68063 0 88600 -197.68063 -197.68063 -0.010415007 0.0013124031 -0.013870615 -0.01868681 -197.68063 0 88700 -197.68063 -197.68063 -0.0043675205 -0.0035422884 -0.0071977681 -0.0023625049 -197.68063 0 88800 -197.68063 -197.68063 -7.0992616e-05 -0.00011310431 -8.1072395e-05 -1.8801142e-05 -197.68063 0 88900 -197.68063 -197.68063 -1.0873984e-05 -1.1146907e-05 -5.8307574e-06 -1.5644286e-05 -197.68063 0 89000 -197.68063 -197.68063 -2.3980928e-07 -8.564177e-07 -6.6226335e-07 7.9925321e-07 -197.68063 0 89100 -197.68063 -197.68063 4.0833472e-08 6.4746306e-09 6.4951713e-08 5.1074071e-08 -197.68063 0 89200 -197.68063 -197.68063 1.7128527e-10 9.8339135e-10 4.6457844e-10 -9.3411399e-10 -197.68063 0 89255 -197.68063 -197.68063 -3.165469e-10 5.0263338e-11 -4.2043431e-10 -5.7946974e-10 -197.68063 0 Loop time of 42.5681 on 1 procs for 1312 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.678311808 -197.680633084 -197.680633084 Force two-norm initial, final = 0.594577 3.75525e-12 Force max component initial, final = 0.544931 2.36398e-12 Final line search alpha, max atom move = 1 2.36398e-12 Iterations, force evaluations = 1312 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.184 | 38.184 | 38.184 | 0.0 | 89.70 Neigh | 1.6353 | 1.6353 | 1.6353 | 0.0 | 3.84 Comm | 0.73421 | 0.73421 | 0.73421 | 0.0 | 1.72 Output | 0.0006938 | 0.0006938 | 0.0006938 | 0.0 | 0.00 Modify | 0.023801 | 0.023801 | 0.023801 | 0.0 | 0.06 Other | | 1.99 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 167 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 : 89255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89255 -197.62082 -197.62082 21.345213 -44.943338 -8.7750285 117.75401 -197.62082 0 89300 -197.62244 -197.62244 5.1215978 4.8900064 4.3367132 6.1380738 -197.62244 0 89400 -197.62252 -197.62252 1.924441 3.2757748 3.3100433 -0.812495 -197.62252 0 89500 -197.62257 -197.62257 -0.63116187 -0.46443124 -0.44980786 -0.9792465 -197.62257 0 89600 -197.62257 -197.62257 0.092571473 0.020941027 0.030445748 0.22632764 -197.62257 0 89700 -197.62257 -197.62257 0.12913508 0.043896649 0.16215324 0.18135536 -197.62257 0 89800 -197.62257 -197.62257 0.0061922164 0.050813202 -0.0020591429 -0.03017741 -197.62257 0 89900 -197.62257 -197.62257 0.03907438 -0.021668692 -0.014600463 0.1534923 -197.62257 0 90000 -197.62257 -197.62257 0.00011359308 0.0016228354 0.0012610864 -0.0025431426 -197.62257 0 90100 -197.62257 -197.62257 -4.059181e-08 3.6570382e-06 1.3556241e-05 -1.7335055e-05 -197.62257 0 90200 -197.62257 -197.62257 -7.6531875e-06 -1.3672087e-05 1.1662787e-05 -2.0950263e-05 -197.62257 0 90300 -197.62257 -197.62257 -5.0403539e-06 7.7729679e-06 -2.6111663e-05 3.217633e-06 -197.62257 0 90400 -197.62257 -197.62257 -6.3988375e-08 -5.0921535e-07 2.5003847e-07 6.721176e-08 -197.62257 0 90500 -197.62257 -197.62257 7.4388072e-09 2.4148415e-08 -4.7225178e-09 2.890525e-09 -197.62257 0 90556 -197.62257 -197.62257 3.0149103e-08 1.9946364e-08 3.1123653e-08 3.9377293e-08 -197.62257 0 Loop time of 44.4597 on 1 procs for 1301 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.620817699 -197.622572326 -197.622572326 Force two-norm initial, final = 0.523303 2.36601e-10 Force max component initial, final = 0.480586 1.60688e-10 Final line search alpha, max atom move = 1 1.60688e-10 Iterations, force evaluations = 1301 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.399 | 38.399 | 38.399 | 0.0 | 86.37 Neigh | 3.6663 | 3.6663 | 3.6663 | 0.0 | 8.25 Comm | 0.68905 | 0.68905 | 0.68905 | 0.0 | 1.55 Output | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.00 Modify | 0.0037968 | 0.0037968 | 0.0037968 | 0.0 | 0.01 Other | | 1.701 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 390 Dangerous builds = 322 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90556 -197.57356 -197.57356 17.74514 -37.515325 -6.4450486 97.195792 -197.57356 0 90600 -197.57458 -197.57458 -3.0961556 -5.6488537 1.8877382 -5.5273513 -197.57458 0 90700 -197.57471 -197.57471 0.66108649 1.5218626 -2.0520698 2.5134667 -197.57471 0 90800 -197.57474 -197.57474 -0.65823838 -0.3713539 -2.1831411 0.57977986 -197.57474 0 90900 -197.57475 -197.57475 0.18115438 0.027730189 0.14265625 0.3730767 -197.57475 0 91000 -197.57475 -197.57475 -0.018146337 0.013876455 0.0097551305 -0.078070596 -197.57475 0 91100 -197.57475 -197.57475 -0.11752813 -0.15014382 -0.14451532 -0.057925249 -197.57475 0 91200 -197.57475 -197.57475 -0.048240755 -0.080295602 -0.089468053 0.02504139 -197.57475 0 91300 -197.57475 -197.57475 0.049170811 0.067145824 0.065096062 0.015270547 -197.57475 0 91400 -197.57475 -197.57475 0.020490128 0.035482912 0.051481788 -0.025494316 -197.57475 0 91500 -197.57475 -197.57475 -0.0012893524 -0.0041055727 -0.011836754 0.01207427 -197.57475 0 91600 -197.57475 -197.57475 0.013173729 0.016369827 0.021711496 0.0014398644 -197.57475 0 91700 -197.57475 -197.57475 -0.0058232358 -0.0080040246 -0.015504111 0.0060384285 -197.57475 0 91800 -197.57475 -197.57475 -0.0028927021 -0.00086103515 -0.0032214536 -0.0045956177 -197.57475 0 91900 -197.57475 -197.57475 -0.00051666034 0.0034965431 -0.00033887244 -0.0047076517 -197.57475 0 92000 -197.57475 -197.57475 0.00039505964 0.00030894769 0.00048146093 0.00039477032 -197.57475 0 92100 -197.57475 -197.57475 1.4781602e-05 -0.00021865458 0.000362113 -9.9113614e-05 -197.57475 0 92112 -197.57475 -197.57475 1.2276063e-06 -1.4916725e-05 7.051106e-06 1.1548438e-05 -197.57475 0 Loop time of 51.5253 on 1 procs for 1556 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.573560067 -197.574747459 -197.574747459 Force two-norm initial, final = 0.432374 1.722e-07 Force max component initial, final = 0.396775 6.09151e-08 Final line search alpha, max atom move = 1 6.09151e-08 Iterations, force evaluations = 1556 3112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.586 | 45.586 | 45.586 | 0.0 | 88.47 Neigh | 2.5473 | 2.5473 | 2.5473 | 0.0 | 4.94 Comm | 0.95971 | 0.95971 | 0.95971 | 0.0 | 1.86 Output | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.00 Modify | 0.0043499 | 0.0043499 | 0.0043499 | 0.0 | 0.01 Other | | 2.427 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 309 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92112 -197.53751 -197.53751 13.693247 -30.687063 -3.6860989 75.452904 -197.53751 0 92200 -197.53819 -197.53819 1.7778185 4.7373348 -0.14120468 0.73732523 -197.53819 0 92300 -197.53821 -197.53821 -0.58578816 0.084587003 -0.27729896 -1.5646525 -197.53821 0 92400 -197.53821 -197.53821 0.14630049 0.26852487 0.20149639 -0.031119782 -197.53821 0 92500 -197.53821 -197.53821 0.11045173 0.18127401 0.041012542 0.10906864 -197.53821 0 92600 -197.53821 -197.53821 0.0060450235 -0.0064123311 -0.010238406 0.034785808 -197.53821 0 92700 -197.53821 -197.53821 -0.023827598 -0.040158797 -0.0074062491 -0.023917747 -197.53821 0 92800 -197.53821 -197.53821 0.010707972 0.0071340282 0.016275874 0.008714014 -197.53821 0 92900 -197.53821 -197.53821 6.4543795e-06 5.0242368e-06 9.0864436e-06 5.2524581e-06 -197.53821 0 92928 -197.53821 -197.53821 -1.4695142e-06 -1.7179434e-06 -1.8095702e-06 -8.8102905e-07 -197.53821 0 Loop time of 26.8836 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.537513881 -197.538211586 -197.538211586 Force two-norm initial, final = 0.33758 6.01657e-08 Force max component initial, final = 0.308077 1.56665e-08 Final line search alpha, max atom move = 0.5 7.83323e-09 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.193 | 24.193 | 24.193 | 0.0 | 89.99 Neigh | 1.0769 | 1.0769 | 1.0769 | 0.0 | 4.01 Comm | 0.31575 | 0.31575 | 0.31575 | 0.0 | 1.17 Output | 0.02079 | 0.02079 | 0.02079 | 0.0 | 0.08 Modify | 0.0022743 | 0.0022743 | 0.0022743 | 0.0 | 0.01 Other | | 1.275 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 147 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 : 92928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92928 -197.51332 -197.51332 8.6078392 -21.584497 -2.7573066 50.165322 -197.51332 0 93000 -197.51362 -197.51362 -1.1883139 -1.6891433 -1.0379226 -0.8378759 -197.51362 0 93100 -197.51363 -197.51363 1.7457848 2.8960673 1.8808407 0.46044643 -197.51363 0 93200 -197.51364 -197.51364 -0.021345699 0.017433351 0.001398604 -0.082869052 -197.51364 0 93300 -197.51364 -197.51364 -0.022042158 0.016129429 -0.054876344 -0.027379559 -197.51364 0 93400 -197.51364 -197.51364 0.0010019859 0.014714351 -0.045167453 0.03345906 -197.51364 0 93500 -197.51364 -197.51364 0.00069175647 0.00407141 0.00029540647 -0.0022915471 -197.51364 0 93600 -197.51364 -197.51364 0.00044961523 0.00058860859 0.00076552142 -5.2843128e-06 -197.51364 0 93700 -197.51364 -197.51364 4.5283143e-05 -2.3142895e-05 0.00010908541 4.9906913e-05 -197.51364 0 93800 -197.51364 -197.51364 -8.5084287e-07 6.3376662e-06 4.5810639e-06 -1.3471259e-05 -197.51364 0 93900 -197.51364 -197.51364 -9.0365294e-08 -9.5020443e-07 -7.9483767e-07 1.4739462e-06 -197.51364 0 94000 -197.51364 -197.51364 3.1696701e-08 3.76097e-08 2.1363358e-08 3.6117047e-08 -197.51364 0 94100 -197.51364 -197.51364 2.5767102e-09 1.4446512e-09 -1.5461252e-09 7.8316047e-09 -197.51364 0 94181 -197.51364 -197.51364 -6.0789487e-11 -1.1763547e-10 -3.8141824e-10 3.1668525e-10 -197.51364 0 Loop time of 40.4881 on 1 procs for 1253 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.513321498 -197.513637107 -197.513637107 Force two-norm initial, final = 0.226438 2.76773e-12 Force max component initial, final = 0.204859 1.55769e-12 Final line search alpha, max atom move = 1 1.55769e-12 Iterations, force evaluations = 1253 2505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.024 | 37.024 | 37.024 | 0.0 | 91.44 Neigh | 0.96782 | 0.96782 | 0.96782 | 0.0 | 2.39 Comm | 0.73236 | 0.73236 | 0.73236 | 0.0 | 1.81 Output | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.00 Modify | 0.023837 | 0.023837 | 0.023837 | 0.0 | 0.06 Other | | 1.739 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 150 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 : 94181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94181 -197.50139 -197.50139 4.8671955 -9.5949743 -0.91390903 25.11047 -197.50139 0 94200 -197.50146 -197.50146 0.99614462 1.9766952 0.84077014 0.17096853 -197.50146 0 94300 -197.50147 -197.50147 -0.33300729 -0.23878506 -0.38315464 -0.37708218 -197.50147 0 94400 -197.50147 -197.50147 0.12778007 0.05739692 0.1393141 0.18662918 -197.50147 0 94500 -197.50147 -197.50147 -0.01669541 -0.026037397 0.00050358966 -0.024552422 -197.50147 0 94600 -197.50147 -197.50147 -0.0082374334 -0.036785309 -0.013351552 0.02542456 -197.50147 0 94700 -197.50147 -197.50147 -0.00024383218 0.001016074 -0.0010336376 -0.00071393294 -197.50147 0 94800 -197.50147 -197.50147 -0.0014930107 -0.00083662222 -0.0021650176 -0.0014773922 -197.50147 0 94900 -197.50147 -197.50147 -4.9665238e-05 0.00082204402 5.5744755e-05 -0.0010267845 -197.50147 0 94935 -197.50147 -197.50147 -5.0727076e-06 -9.0872655e-05 7.8442722e-05 -2.7881892e-06 -197.50147 0 Loop time of 23.9454 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.501387704 -197.501472447 -197.501472447 Force two-norm initial, final = 0.111523 1.17307e-06 Force max component initial, final = 0.102553 3.71166e-07 Final line search alpha, max atom move = 0.5 1.85583e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.954 | 21.954 | 21.954 | 0.0 | 91.68 Neigh | 0.55312 | 0.55312 | 0.55312 | 0.0 | 2.31 Comm | 0.45415 | 0.45415 | 0.45415 | 0.0 | 1.90 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.001996 | 0.001996 | 0.001996 | 0.0 | 0.01 Other | | 0.9814 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 48 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94935 -197.50184 -197.50184 -0.13072739 -0.22317745 0.57077996 -0.73978468 -197.50184 0 95000 -197.50184 -197.50184 0.50506762 0.50012874 0.44315566 0.57191844 -197.50184 0 95100 -197.50184 -197.50184 -0.013709597 0.011403029 0.012316704 -0.064848523 -197.50184 0 95200 -197.50184 -197.50184 0.070540714 0.076614335 0.072390786 0.062617021 -197.50184 0 95300 -197.50184 -197.50184 -0.001331624 0.0079059501 0.0087677262 -0.020668548 -197.50184 0 95400 -197.50184 -197.50184 -5.8592716e-05 -1.3037884e-05 -0.00011273512 -5.000515e-05 -197.50184 0 95500 -197.50184 -197.50184 -5.1042507e-07 -2.8167712e-07 -2.6428961e-07 -9.8530848e-07 -197.50184 0 95600 -197.50184 -197.50184 -1.8750865e-08 -7.546538e-09 -1.1994861e-08 -3.6711195e-08 -197.50184 0 95660 -197.50184 -197.50184 3.6502612e-09 1.9248073e-08 -2.8859743e-09 -5.4113156e-09 -197.50184 0 Loop time of 22.6607 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.501837064 -197.501842537 -197.501842537 Force two-norm initial, final = 0.00646141 8.82766e-11 Force max component initial, final = 0.00302151 7.86152e-11 Final line search alpha, max atom move = 1 7.86152e-11 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.338 | 21.338 | 21.338 | 0.0 | 94.16 Neigh | 0.028913 | 0.028913 | 0.028913 | 0.0 | 0.13 Comm | 0.25247 | 0.25247 | 0.25247 | 0.0 | 1.11 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0019131 | 0.0019131 | 0.0019131 | 0.0 | 0.01 Other | | 1.039 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 95660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95660 -197.51468 -197.51468 -3.8347697 11.456225 2.2886375 -25.249171 -197.51468 0 95700 -197.51476 -197.51476 1.1682937 0.043799645 1.8286536 1.6324279 -197.51476 0 95800 -197.51477 -197.51477 1.2329174 1.1957954 1.885271 0.61768574 -197.51477 0 95900 -197.51477 -197.51477 0.0095192706 0.016829453 0.19918982 -0.18746147 -197.51477 0 96000 -197.51477 -197.51477 -0.43856623 -0.44606605 -0.58009427 -0.28953837 -197.51477 0 96100 -197.51477 -197.51477 -0.15511755 -0.03807437 -0.003188882 -0.42408941 -197.51477 0 96200 -197.51477 -197.51477 -0.015717926 0.041511513 -0.06568382 -0.022981471 -197.51477 0 96300 -197.51477 -197.51477 -0.010520359 -0.0090865435 -0.0052611154 -0.017213418 -197.51477 0 96400 -197.51477 -197.51477 0.0014346598 -0.0032100897 0.0014461296 0.0060679395 -197.51477 0 96500 -197.51477 -197.51477 2.9698799e-05 0.0017631451 0.0037151581 -0.0053892068 -197.51477 0 96600 -197.51477 -197.51477 -0.0046281934 -0.0069864696 -0.0041714866 -0.002726624 -197.51477 0 96700 -197.51477 -197.51477 0.0018080335 0.00065074902 -0.0010854976 0.0058588492 -197.51477 0 96792 -197.51477 -197.51477 2.1018884e-05 -8.1546452e-05 0.00015151143 -6.9083316e-06 -197.51477 0 Loop time of 35.9088 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.514680224 -197.514769145 -197.514769145 Force two-norm initial, final = 0.115339 2.321e-06 Force max component initial, final = 0.103125 6.18798e-07 Final line search alpha, max atom move = 0.5 3.09399e-07 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.019 | 33.019 | 33.019 | 0.0 | 91.95 Neigh | 0.24676 | 0.24676 | 0.24676 | 0.0 | 0.69 Comm | 0.93827 | 0.93827 | 0.93827 | 0.0 | 2.61 Output | 0.020833 | 0.020833 | 0.020833 | 0.0 | 0.06 Modify | 0.06451 | 0.06451 | 0.06451 | 0.0 | 0.18 Other | | 1.62 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 50 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96792 -197.53962 -197.53962 -8.5796194 20.976975 3.6702436 -50.386077 -197.53962 0 96800 -197.53984 -197.53984 2.2440924 10.007122 -0.80586319 -2.4689817 -197.53984 0 96900 -197.53993 -197.53993 -1.8149832 -3.1187966 -3.2113854 0.88523252 -197.53993 0 97000 -197.53994 -197.53994 -1.3617307 -2.2118234 -1.8503032 -0.023065478 -197.53994 0 97100 -197.53995 -197.53995 -0.94168765 -1.320972 -1.3282124 -0.17587849 -197.53995 0 97200 -197.53995 -197.53995 0.037700155 0.01248195 0.0028270283 0.097791487 -197.53995 0 97300 -197.53995 -197.53995 -0.052851181 -0.079338002 -0.097957509 0.018741968 -197.53995 0 97400 -197.53995 -197.53995 -0.0061110261 -0.0065864979 -0.0079935353 -0.0037530451 -197.53995 0 97500 -197.53995 -197.53995 0.0047089872 0.019269453 0.0050703843 -0.010212876 -197.53995 0 97600 -197.53995 -197.53995 -0.002585987 0.015619245 -0.017078201 -0.0062990048 -197.53995 0 97609 -197.53995 -197.53995 -0.010873241 -0.010618242 -0.010110308 -0.011891173 -197.53995 0 Loop time of 28.505 on 1 procs for 817 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.539621948 -197.539948485 -197.539948485 Force two-norm initial, final = 0.226551 8.13933e-05 Force max component initial, final = 0.205782 4.85675e-05 Final line search alpha, max atom move = 1 4.85675e-05 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.989 | 23.989 | 23.989 | 0.0 | 84.16 Neigh | 2.8042 | 2.8042 | 2.8042 | 0.0 | 9.84 Comm | 0.52385 | 0.52385 | 0.52385 | 0.0 | 1.84 Output | 0.041111 | 0.041111 | 0.041111 | 0.0 | 0.14 Modify | 0.0024574 | 0.0024574 | 0.0024574 | 0.0 | 0.01 Other | | 1.144 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 320 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97609 -197.57625 -197.57625 -13.603573 29.465948 3.5020123 -73.778679 -197.57625 0 97700 -197.57694 -197.57694 0.094052301 0.64676756 0.85855082 -1.2231615 -197.57694 0 97800 -197.57695 -197.57695 -0.433897 -0.98794998 -1.6096103 1.2958693 -197.57695 0 97900 -197.57695 -197.57695 0.10498464 0.074045517 0.092397407 0.148511 -197.57695 0 98000 -197.57695 -197.57695 0.24561223 0.33014587 0.32788969 0.078801122 -197.57695 0 98100 -197.57696 -197.57696 -0.040939612 -0.11749676 -0.033442483 0.028120409 -197.57696 0 98200 -197.57696 -197.57696 -0.0099150114 -0.037375599 -0.034046003 0.041676568 -197.57696 0 98300 -197.57696 -197.57696 -0.0058331931 -0.0034310563 0.00083547421 -0.014903997 -197.57696 0 98400 -197.57696 -197.57696 0.044798387 0.024806376 0.073816115 0.035772669 -197.57696 0 98500 -197.57696 -197.57696 0.0001940849 0.00015591347 0.001020922 -0.00059458073 -197.57696 0 98600 -197.57696 -197.57696 -0.00011321723 -5.9248317e-05 -0.00016437832 -0.00011602505 -197.57696 0 98700 -197.57696 -197.57696 2.1181136e-07 2.6418977e-06 -1.8417069e-06 -1.6475671e-07 -197.57696 0 98800 -197.57696 -197.57696 -3.2630882e-08 -1.1394503e-07 -5.4899274e-08 7.0951657e-08 -197.57696 0 98900 -197.57696 -197.57696 -2.9368739e-08 -1.3070149e-08 -4.0973253e-08 -3.4062816e-08 -197.57696 0 99000 -197.57696 -197.57696 -1.9809395e-11 -5.2890836e-10 7.4197842e-10 -2.7249824e-10 -197.57696 0 99027 -197.57696 -197.57696 3.9294131e-11 -9.622778e-11 -1.6410485e-10 3.7821502e-10 -197.57696 0 Loop time of 47.6842 on 1 procs for 1418 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 = -197.576252194 -197.576955254 -197.576955254 Force two-norm initial, final = 0.329341 1.88402e-12 Force max component initial, final = 0.301289 1.54463e-12 Final line search alpha, max atom move = 1 1.54463e-12 Iterations, force evaluations = 1418 2835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.597 | 43.597 | 43.597 | 0.0 | 91.43 Neigh | 1.2149 | 1.2149 | 1.2149 | 0.0 | 2.55 Comm | 0.75818 | 0.75818 | 0.75818 | 0.0 | 1.59 Output | 0.00072837 | 0.00072837 | 0.00072837 | 0.0 | 0.00 Modify | 0.00403 | 0.00403 | 0.00403 | 0.0 | 0.01 Other | | 2.109 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 148 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 : 99027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99027 -197.62407 -197.62407 -18.146871 35.263222 5.2332836 -94.937118 -197.62407 0 99100 -197.6252 -197.6252 1.9231703 -3.1507009 5.9084547 3.011757 -197.6252 0 99200 -197.62525 -197.62525 -1.8762026 2.4874906 -3.206569 -4.9095295 -197.62525 0 99300 -197.62526 -197.62526 0.50208429 0.81806388 0.52720384 0.16098514 -197.62526 0 99400 -197.62526 -197.62526 -0.020434589 0.016541882 -0.064759841 -0.013085807 -197.62526 0 99500 -197.62526 -197.62526 0.068554531 0.032010087 0.050406934 0.12324657 -197.62526 0 99600 -197.62526 -197.62526 -0.0086262243 -0.0060199811 -0.0094440525 -0.010414639 -197.62526 0 99700 -197.62526 -197.62526 0.00027164223 0.00032220942 -0.00013792705 0.00063064433 -197.62526 0 99800 -197.62526 -197.62526 -1.9059125e-05 -6.0307745e-05 -0.00023272237 0.00023585274 -197.62526 0 99843 -197.62526 -197.62526 -2.6518043e-05 -9.8999547e-05 -7.4654529e-05 9.4099948e-05 -197.62526 0 Loop time of 28.8814 on 1 procs for 816 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 = -197.62407303 -197.625257732 -197.625257732 Force two-norm initial, final = 0.420074 6.41762e-07 Force max component initial, final = 0.387633 4.04073e-07 Final line search alpha, max atom move = 1 4.04073e-07 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.84 | 24.84 | 24.84 | 0.0 | 86.01 Neigh | 1.7948 | 1.7948 | 1.7948 | 0.0 | 6.21 Comm | 0.54452 | 0.54452 | 0.54452 | 0.0 | 1.89 Output | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.00 Modify | 0.039048 | 0.039048 | 0.039048 | 0.0 | 0.14 Other | | 1.663 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 183 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 : 99843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99843 -197.68209 -197.68209 -19.948402 43.476133 9.2176246 -112.53896 -197.68209 0 99900 -197.68366 -197.68366 -3.0467497 -5.6379818 4.0084291 -7.5106965 -197.68366 0 100000 -197.68376 -197.68376 -0.78372675 0.34409215 -1.0219046 -1.6733678 -197.68376 0 100100 -197.6838 -197.6838 0.090778421 1.0052949 0.27941405 -1.0123737 -197.6838 0 100200 -197.6838 -197.6838 -0.98845991 -1.0668295 -1.1218879 -0.77666233 -197.6838 0 100300 -197.6838 -197.6838 -0.022074253 0.062024413 0.088337163 -0.21658434 -197.6838 0 100400 -197.6838 -197.6838 0.064335426 0.053321327 0.05038688 0.089298071 -197.6838 0 100500 -197.6838 -197.6838 0.1026474 0.09520039 0.065019309 0.14772251 -197.6838 0 100600 -197.6838 -197.6838 -0.033234125 -0.030997527 -0.016318338 -0.05238651 -197.6838 0 100700 -197.6838 -197.6838 0.012778517 0.0069323875 0.0045325523 0.02687061 -197.6838 0 100800 -197.6838 -197.6838 -0.022224548 -0.013076821 -0.026397309 -0.027199515 -197.6838 0 100900 -197.6838 -197.6838 -0.11205148 -0.13830372 -0.12013469 -0.077716023 -197.6838 0 101000 -197.6838 -197.6838 -0.0013446858 -0.0020918077 -0.0065845713 0.0046423217 -197.6838 0 101078 -197.6838 -197.6838 -4.6632202e-05 -0.0002440964 0.00012405365 -1.9853856e-05 -197.6838 0 Loop time of 42.8053 on 1 procs for 1235 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 = -197.68209012 -197.683801602 -197.683801602 Force two-norm initial, final = 0.501165 1.56461e-06 Force max component initial, final = 0.459405 9.9602e-07 Final line search alpha, max atom move = 1 9.9602e-07 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38 | 38 | 38 | 0.0 | 88.77 Neigh | 2.1739 | 2.1739 | 2.1739 | 0.0 | 5.08 Comm | 0.63992 | 0.63992 | 0.63992 | 0.0 | 1.49 Output | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.00 Modify | 0.044652 | 0.044652 | 0.044652 | 0.0 | 0.10 Other | | 1.946 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 252 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101078 -197.74886 -197.74886 -23.405953 46.95395 11.008236 -128.18004 -197.74886 0 101100 -197.75075 -197.75075 6.4039013 -0.89807865 6.9787881 13.130995 -197.75075 0 101200 -197.75105 -197.75105 -2.9804032 -5.426389 -1.2439852 -2.2708354 -197.75105 0 101300 -197.75111 -197.75111 0.35509592 -0.51743577 -1.4368485 3.019572 -197.75111 0 101400 -197.75112 -197.75112 -0.51062877 -0.57381777 -0.21935488 -0.73871365 -197.75112 0 101500 -197.75112 -197.75112 -0.13953143 -0.21279501 -0.23621058 0.030411298 -197.75112 0 101600 -197.75112 -197.75112 -0.0246527 -0.026230451 -0.033881216 -0.013846434 -197.75112 0 101700 -197.75112 -197.75112 -0.025750558 -0.021345088 -0.016805047 -0.03910154 -197.75112 0 101800 -197.75112 -197.75112 0.010765506 0.00061512072 0.019444469 0.012236928 -197.75112 0 101900 -197.75112 -197.75112 -0.00035946698 -0.0062082121 -0.0013288983 0.0064587095 -197.75112 0 102000 -197.75112 -197.75112 -0.0006791953 -0.0013905168 -0.0025220283 0.0018749591 -197.75112 0 102100 -197.75112 -197.75112 -0.00044690736 -0.00090250512 -0.00068547463 0.00024725766 -197.75112 0 102168 -197.75112 -197.75112 -0.0015270031 -0.0014901398 -0.0016329853 -0.0014578843 -197.75112 0 Loop time of 36.7867 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.748855164 -197.751123126 -197.751123126 Force two-norm initial, final = 0.56728 1.08137e-05 Force max component initial, final = 0.523135 6.66329e-06 Final line search alpha, max atom move = 1 6.66329e-06 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.983 | 31.983 | 31.983 | 0.0 | 86.94 Neigh | 2.345 | 2.345 | 2.345 | 0.0 | 6.37 Comm | 0.82899 | 0.82899 | 0.82899 | 0.0 | 2.25 Output | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.00 Modify | 0.0031874 | 0.0031874 | 0.0031874 | 0.0 | 0.01 Other | | 1.626 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 290 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102168 -197.82259 -197.82259 -25.158821 48.596232 14.966475 -139.03917 -197.82259 0 102200 -197.82495 -197.82495 -3.1525786 13.054287 -9.0314949 -13.480528 -197.82495 0 102300 -197.82528 -197.82528 2.7640703 0.82339573 3.2530526 4.2157627 -197.82528 0 102400 -197.82533 -197.82533 0.20987282 -0.20867834 0.60260861 0.23568819 -197.82533 0 102500 -197.82534 -197.82534 0.49414571 -0.0057297349 1.1096344 0.37853247 -197.82534 0 102600 -197.82534 -197.82534 -0.058365617 0.11470986 0.12244304 -0.41224975 -197.82534 0 102700 -197.82534 -197.82534 -0.032827404 -0.027431662 -0.027949492 -0.043101056 -197.82534 0 102800 -197.82534 -197.82534 0.046327824 0.013153676 0.012289564 0.11354023 -197.82534 0 102900 -197.82534 -197.82534 0.0027155545 -0.0006446232 -0.00032798504 0.0091192718 -197.82534 0 103000 -197.82534 -197.82534 -0.0021338944 -0.0005585402 -0.0059755899 0.00013244676 -197.82534 0 103100 -197.82534 -197.82534 0.00014729531 0.00079858725 -0.0011733024 0.00081660107 -197.82534 0 103200 -197.82534 -197.82534 8.9921497e-05 0.00053792607 -0.00059215075 0.00032398917 -197.82534 0 103300 -197.82534 -197.82534 6.5840938e-05 -0.00027342332 0.0023039716 -0.0018330254 -197.82534 0 103400 -197.82534 -197.82534 0.00057922375 0.00052358106 0.0007038944 0.0005101958 -197.82534 0 103500 -197.82534 -197.82534 0.00015373303 0.00027485724 0.00047610155 -0.0002897597 -197.82534 0 103555 -197.82534 -197.82534 -0.0011498831 -0.0015253452 -0.00061222075 -0.0013120832 -197.82534 0 Loop time of 45.2795 on 1 procs for 1387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.822588803 -197.825337201 -197.825337201 Force two-norm initial, final = 0.613292 8.75902e-06 Force max component initial, final = 0.567304 6.22036e-06 Final line search alpha, max atom move = 1 6.22036e-06 Iterations, force evaluations = 1387 2774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.923 | 40.923 | 40.923 | 0.0 | 90.38 Neigh | 1.599 | 1.599 | 1.599 | 0.0 | 3.53 Comm | 0.7088 | 0.7088 | 0.7088 | 0.0 | 1.57 Output | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.00 Modify | 0.0037649 | 0.0037649 | 0.0037649 | 0.0 | 0.01 Other | | 2.044 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 206 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 : 103555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103555 -197.90091 -197.90091 -25.806431 46.900961 20.343374 -144.66363 -197.90091 0 103600 -197.90367 -197.90367 -1.4192166 -0.11125015 -12.590303 8.4439033 -197.90367 0 103700 -197.9039 -197.9039 6.7004559 3.8353098 3.916339 12.349719 -197.9039 0 103800 -197.90394 -197.90394 0.84385933 0.89464819 2.436429 -0.79949926 -197.90394 0 103900 -197.90398 -197.90398 1.3001628 2.137093 -0.15522572 1.9186211 -197.90398 0 104000 -197.90398 -197.90398 -0.20785367 -0.29518925 -0.27592696 -0.052444786 -197.90398 0 104100 -197.90398 -197.90398 -0.49713997 -0.67629634 -0.48640638 -0.3287172 -197.90398 0 104200 -197.90398 -197.90398 0.050645244 0.12572073 0.14997464 -0.12375964 -197.90398 0 104300 -197.90398 -197.90398 0.054815155 -0.029019145 -0.036827357 0.23029197 -197.90398 0 104400 -197.90398 -197.90398 -0.074724716 -0.08200239 -0.11448045 -0.027691304 -197.90398 0 104500 -197.90398 -197.90398 0.008423061 0.0033199732 0.04604221 -0.024093 -197.90398 0 104600 -197.90398 -197.90398 0.001248959 0.0031351649 0.00031948917 0.00029222292 -197.90398 0 104664 -197.90398 -197.90398 -0.00045916267 -0.00025505789 -0.0011583534 3.5923251e-05 -197.90398 0 Loop time of 38.7984 on 1 procs for 1109 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.900906544 -197.903984076 -197.903984076 Force two-norm initial, final = 0.635735 4.88381e-06 Force max component initial, final = 0.590093 4.7238e-06 Final line search alpha, max atom move = 1 4.7238e-06 Iterations, force evaluations = 1109 2217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.014 | 33.014 | 33.014 | 0.0 | 85.09 Neigh | 3.646 | 3.646 | 3.646 | 0.0 | 9.40 Comm | 0.71519 | 0.71519 | 0.71519 | 0.0 | 1.84 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.003027 | 0.003027 | 0.003027 | 0.0 | 0.01 Other | | 1.42 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 450 Dangerous builds = 346 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104664 -197.98085 -197.98085 -26.994037 41.205896 25.383163 -147.57117 -197.98085 0 104700 -197.98355 -197.98355 10.036054 14.587736 5.5926031 9.9278235 -197.98355 0 104800 -197.98397 -197.98397 -2.4480156 3.1923198 -5.0679538 -5.4684127 -197.98397 0 104900 -197.98406 -197.98406 0.47464348 -0.46073058 -0.61569755 2.5003586 -197.98406 0 105000 -197.98407 -197.98407 -0.19709905 -0.28006552 -0.29356844 -0.017663176 -197.98407 0 105100 -197.98407 -197.98407 -0.17951479 -0.086700185 -0.014799028 -0.43704517 -197.98407 0 105200 -197.98407 -197.98407 -0.097557453 -0.17232715 -0.070284063 -0.050061148 -197.98407 0 105300 -197.98407 -197.98407 0.10865293 -0.03158743 -0.016929819 0.37447605 -197.98407 0 105400 -197.98407 -197.98407 -0.47058878 -0.11188812 -0.11038641 -1.1894918 -197.98407 0 105500 -197.98407 -197.98407 0.056763995 0.049369548 0.055955804 0.064966632 -197.98407 0 105600 -197.98407 -197.98407 0.040841442 0.04284733 0.047906482 0.031770514 -197.98407 0 105700 -197.98407 -197.98407 0.00064785339 0.0085936886 -0.012640766 0.0059906372 -197.98407 0 105800 -197.98407 -197.98407 -0.0037185029 -0.0045613816 -0.003464963 -0.0031291641 -197.98407 0 105900 -197.98407 -197.98407 0.00076726622 0.00083031316 0.00069675133 0.00077473416 -197.98407 0 106000 -197.98407 -197.98407 7.853502e-06 -4.4583347e-07 8.8829944e-06 1.5123345e-05 -197.98407 0 106100 -197.98407 -197.98407 1.9173829e-09 -3.2109786e-09 -1.1489926e-08 2.0453053e-08 -197.98407 0 106190 -197.98407 -197.98407 2.7037565e-09 5.1740716e-09 2.0817347e-09 8.554632e-10 -197.98407 0 Loop time of 50.0452 on 1 procs for 1526 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.980845918 -197.984074807 -197.984074807 Force two-norm initial, final = 0.643352 2.39999e-11 Force max component initial, final = 0.601785 2.10882e-11 Final line search alpha, max atom move = 1 2.10882e-11 Iterations, force evaluations = 1526 3052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.812 | 44.812 | 44.812 | 0.0 | 89.54 Neigh | 1.8816 | 1.8816 | 1.8816 | 0.0 | 3.76 Comm | 1.0296 | 1.0296 | 1.0296 | 0.0 | 2.06 Output | 0.00076795 | 0.00076795 | 0.00076795 | 0.0 | 0.00 Modify | 0.0042968 | 0.0042968 | 0.0042968 | 0.0 | 0.01 Other | | 2.317 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 259 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106190 -198.05896 -198.05896 -25.043476 32.786447 31.129724 -139.0466 -198.05896 0 106200 -198.06095 -198.06095 -8.3604129 -1.0485299 -27.101646 3.0689371 -198.06095 0 106300 -198.06186 -198.06186 -4.5625413 -10.13399 -7.2980294 3.7443959 -198.06186 0 106400 -198.062 -198.062 -1.6027764 2.4472802 -3.0837277 -4.1718816 -198.062 0 106500 -198.06201 -198.06201 -2.3841073 -0.55076814 -4.254777 -2.3467769 -198.06201 0 106600 -198.06201 -198.06201 -0.0092709086 -0.025559373 0.091233441 -0.093486794 -198.06201 0 106700 -198.06201 -198.06201 -0.22357821 -0.077214577 -0.092601963 -0.50091808 -198.06201 0 106800 -198.06201 -198.06201 -0.19926365 -0.11467303 -0.095187353 -0.38793058 -198.06201 0 106900 -198.06201 -198.06201 -0.047871999 -0.057253086 -0.060131917 -0.026230993 -198.06201 0 107000 -198.06201 -198.06201 0.037759261 0.030381461 0.030883071 0.052013251 -198.06201 0 107100 -198.06201 -198.06201 -0.069497258 -0.074779279 -0.065111764 -0.068600731 -198.06201 0 107200 -198.06201 -198.06201 0.0030257876 0.030355755 0.015445214 -0.036723606 -198.06201 0 107300 -198.06201 -198.06201 -0.0064156643 -0.00050769478 -0.019842859 0.0011035615 -198.06201 0 107400 -198.06201 -198.06201 -0.041279078 -0.082809444 -0.050281098 0.0092533072 -198.06201 0 107500 -198.06201 -198.06201 -6.5644814e-05 -0.00081991626 0.00058031129 4.267053e-05 -198.06201 0 107549 -198.06201 -198.06201 4.2386603e-07 -8.7847146e-06 7.691941e-06 2.3643717e-06 -198.06201 0 Loop time of 44.7507 on 1 procs for 1359 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.058958501 -198.062013742 -198.062013742 Force two-norm initial, final = 0.60607 5.3365e-07 Force max component initial, final = 0.566863 1.17579e-07 Final line search alpha, max atom move = 0.5 5.87897e-08 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.588 | 39.588 | 39.588 | 0.0 | 88.46 Neigh | 2.1886 | 2.1886 | 2.1886 | 0.0 | 4.89 Comm | 0.89117 | 0.89117 | 0.89117 | 0.0 | 1.99 Output | 0.020969 | 0.020969 | 0.020969 | 0.0 | 0.05 Modify | 0.0037534 | 0.0037534 | 0.0037534 | 0.0 | 0.01 Other | | 2.058 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 278 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 107549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107549 -198.13134 -198.13134 -22.966476 19.292734 37.528688 -125.72085 -198.13134 0 107600 -198.13356 -198.13356 0.26953781 2.1775528 -8.4266372 7.0576978 -198.13356 0 107700 -198.13387 -198.13387 6.3432502 2.2689814 7.9517811 8.8089881 -198.13387 0 107800 -198.13394 -198.13394 -1.1214515 -2.6592882 -0.52228941 -0.18277679 -198.13394 0 107900 -198.13395 -198.13395 0.03285899 0.0011221723 -0.016541278 0.11399607 -198.13395 0 108000 -198.13395 -198.13395 0.25139979 0.12921036 0.16408009 0.46090892 -198.13395 0 108100 -198.13395 -198.13395 -0.14999634 -0.35949668 -0.32198419 0.23149184 -198.13395 0 108200 -198.13395 -198.13395 0.17218293 0.24720613 0.10814425 0.16119841 -198.13395 0 108300 -198.13395 -198.13395 -0.070632253 -0.16016365 -0.17329163 0.12155852 -198.13395 0 108400 -198.13395 -198.13395 0.20904921 -0.11332695 0.36810618 0.37236841 -198.13395 0 108500 -198.13395 -198.13395 -0.0012212406 0.005337648 -0.010622624 0.0016212541 -198.13395 0 108600 -198.13395 -198.13395 0.00068105575 0.0026182143 -0.0038823331 0.0033072861 -198.13395 0 108699 -198.13395 -198.13395 -6.1935024e-05 0.00077172868 0.00031524078 -0.0012727745 -198.13395 0 Loop time of 37.9962 on 1 procs for 1150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.131342122 -198.133953706 -198.133953706 Force two-norm initial, final = 0.54993 6.20903e-06 Force max component initial, final = 0.512473 5.18966e-06 Final line search alpha, max atom move = 1 5.18966e-06 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.561 | 33.561 | 33.561 | 0.0 | 88.33 Neigh | 1.9316 | 1.9316 | 1.9316 | 0.0 | 5.08 Comm | 0.70215 | 0.70215 | 0.70215 | 0.0 | 1.85 Output | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.00 Modify | 0.023813 | 0.023813 | 0.023813 | 0.0 | 0.06 Other | | 1.777 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 236 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 108699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108699 -198.19404 -198.19404 -18.708464 4.9528572 44.43848 -105.51673 -198.19404 0 108700 -198.19418 -198.19418 -7.849859 -15.496092 4.9519407 -13.005426 -198.19418 0 108800 -198.19586 -198.19586 6.2674964 2.6020359 10.239454 5.9609997 -198.19586 0 108900 -198.19596 -198.19596 0.53630981 -0.36802329 0.18397998 1.7929727 -198.19596 0 109000 -198.19598 -198.19598 0.77679295 0.49741077 0.72908814 1.1038799 -198.19598 0 109100 -198.19598 -198.19598 0.29773865 0.1025233 0.11162704 0.67906561 -198.19598 0 109200 -198.19598 -198.19598 0.54406836 0.22939366 0.2032669 1.1995445 -198.19598 0 109300 -198.19598 -198.19598 0.24661049 0.14115145 0.14515074 0.45352927 -198.19598 0 109400 -198.19598 -198.19598 0.075238244 0.063148732 0.061347715 0.10121828 -198.19598 0 109500 -198.19598 -198.19598 -0.0027405634 -0.00064904953 -0.0056394445 -0.0019331963 -198.19598 0 109600 -198.19598 -198.19598 -3.3669128e-05 -0.013836254 0.038499376 -0.024764129 -198.19598 0 109700 -198.19598 -198.19598 0.00029393132 -0.0010336039 -0.0021293492 0.0040447471 -198.19598 0 109800 -198.19598 -198.19598 -2.7747343e-05 -0.00024686457 0.00031155365 -0.00014793111 -198.19598 0 109900 -198.19598 -198.19598 -2.172449e-06 4.544816e-05 -6.0209834e-05 8.2443278e-06 -198.19598 0 110000 -198.19598 -198.19598 -1.8377287e-08 -1.9630882e-08 -1.8686129e-08 -1.6814851e-08 -198.19598 0 110098 -198.19598 -198.19598 -5.3262488e-10 2.4971462e-09 -3.3175539e-09 -7.7746691e-10 -198.19598 0 Loop time of 45.9987 on 1 procs for 1399 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.194037198 -198.195982913 -198.195982913 Force two-norm initial, final = 0.475084 1.86617e-11 Force max component initial, final = 0.430028 1.35153e-11 Final line search alpha, max atom move = 1 1.35153e-11 Iterations, force evaluations = 1399 2798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.659 | 40.659 | 40.659 | 0.0 | 88.39 Neigh | 2.017 | 2.017 | 2.017 | 0.0 | 4.38 Comm | 0.98527 | 0.98527 | 0.98527 | 0.0 | 2.14 Output | 0.00067973 | 0.00067973 | 0.00067973 | 0.0 | 0.00 Modify | 0.0043476 | 0.0043476 | 0.0043476 | 0.0 | 0.01 Other | | 2.332 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 260 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110098 -198.24361 -198.24361 -12.193303 -10.357455 51.794506 -78.016958 -198.24361 0 110100 -198.24372 -198.24372 4.3099039 16.537589 -5.2308071 1.6229296 -198.24372 0 110200 -198.24477 -198.24477 -0.37530458 -1.3293511 -0.65641877 0.85985612 -198.24477 0 110300 -198.24479 -198.24479 1.0438949 0.0020907066 2.4890702 0.64052377 -198.24479 0 110400 -198.2448 -198.2448 0.38510169 0.48442189 0.67264479 -0.0017616004 -198.2448 0 110500 -198.2448 -198.2448 -0.18412486 -0.24236121 -0.17377093 -0.13624245 -198.2448 0 110600 -198.2448 -198.2448 -0.19645216 -0.099242304 -0.14104239 -0.34907179 -198.2448 0 110700 -198.2448 -198.2448 -0.16922253 -0.10153833 -0.12554524 -0.28058404 -198.2448 0 110800 -198.2448 -198.2448 0.018423147 0.015202272 0.008887084 0.031180085 -198.2448 0 110900 -198.2448 -198.2448 -0.01638971 0.10324471 -0.09846135 -0.053952489 -198.2448 0 111000 -198.2448 -198.2448 -0.0019909728 -0.002903083 -0.0045466842 0.0014768488 -198.2448 0 111100 -198.2448 -198.2448 0.00010685302 -0.0015219941 -0.0018857671 0.0037283203 -198.2448 0 111200 -198.2448 -198.2448 9.8887673e-05 0.00069896228 0.00054232349 -0.00094462275 -198.2448 0 111215 -198.2448 -198.2448 -0.00085691745 -0.00032944919 -0.0012859744 -0.00095532875 -198.2448 0 Loop time of 36.919 on 1 procs for 1117 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 = -198.24360688 -198.244799011 -198.244799011 Force two-norm initial, final = 0.38997 8.64958e-06 Force max component initial, final = 0.317895 5.23791e-06 Final line search alpha, max atom move = 1 5.23791e-06 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.418 | 33.418 | 33.418 | 0.0 | 90.52 Neigh | 1.0197 | 1.0197 | 1.0197 | 0.0 | 2.76 Comm | 0.63407 | 0.63407 | 0.63407 | 0.0 | 1.72 Output | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.00 Modify | 0.023734 | 0.023734 | 0.023734 | 0.0 | 0.06 Other | | 1.823 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 149 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 : 111215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111215 -198.27773 -198.27773 -7.5459956 -26.762878 56.975984 -52.851092 -198.27773 0 111300 -198.2783 -198.2783 -0.051559107 3.0490056 2.094127 -5.2978099 -198.2783 0 111400 -198.27833 -198.27833 1.39229 0.69370889 0.46296887 3.0201924 -198.27833 0 111500 -198.27833 -198.27833 -0.33327483 -0.067204659 -0.056369031 -0.87625081 -198.27833 0 111600 -198.27834 -198.27834 -0.3151661 -0.51358677 -0.50593634 0.074024826 -198.27834 0 111700 -198.27834 -198.27834 -0.19597075 -0.048369999 -0.13576776 -0.4037745 -198.27834 0 111800 -198.27834 -198.27834 -0.17079014 -0.12127712 -0.073808482 -0.31728482 -198.27834 0 111900 -198.27834 -198.27834 -0.16453516 -0.082961555 -0.12420576 -0.28643816 -198.27834 0 112000 -198.27834 -198.27834 -0.14655541 -0.057557631 -0.086499327 -0.29560926 -198.27834 0 112100 -198.27834 -198.27834 -0.21762226 -0.11860752 -0.10143098 -0.43282828 -198.27834 0 112200 -198.27834 -198.27834 -0.097555305 -0.018220194 -0.074989303 -0.19945642 -198.27834 0 112300 -198.27834 -198.27834 -0.1309211 0.043261076 -0.25015493 -0.18586944 -198.27834 0 112400 -198.27834 -198.27834 -0.089183503 -0.19025517 -0.11297681 0.035681478 -198.27834 0 112500 -198.27834 -198.27834 0.18015093 0.24631369 0.27061877 0.023520333 -198.27834 0 112600 -198.27834 -198.27834 0.12342337 0.23877623 0.21216845 -0.080674572 -198.27834 0 112700 -198.27834 -198.27834 -0.20098727 -0.1140378 -0.072714474 -0.41620953 -198.27834 0 112800 -198.27834 -198.27834 -0.12955125 -0.064638968 -0.072991969 -0.25102282 -198.27834 0 112900 -198.27834 -198.27834 -0.11649196 -0.064051696 -0.070629399 -0.21479479 -198.27834 0 113000 -198.27834 -198.27834 -0.0073558565 -0.043134957 0.054128751 -0.033061363 -198.27834 0 113100 -198.27834 -198.27834 -0.0861906 -0.035926413 -0.042669949 -0.17997544 -198.27834 0 113200 -198.27834 -198.27834 0.0026114802 0.0090013002 -0.047567014 0.046400154 -198.27834 0 113300 -198.27834 -198.27834 -0.008076949 -0.013483855 0.012756125 -0.023503117 -198.27834 0 113400 -198.27834 -198.27834 -0.0008343057 -9.2816923e-05 -0.001869158 -0.00054094223 -198.27834 0 113500 -198.27834 -198.27834 -0.0012713313 -0.0031857993 0.0014618151 -0.0020900096 -198.27834 0 113600 -198.27834 -198.27834 -8.6482526e-05 -0.00038718275 0.00011076488 1.6970292e-05 -198.27834 0 113633 -198.27834 -198.27834 0.00021538514 0.001421224 -0.0010298687 0.00025480013 -198.27834 0 Loop time of 82.27 on 1 procs for 2418 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 = -198.277729882 -198.278340369 -198.278340369 Force two-norm initial, final = 0.33823 7.4564e-06 Force max component initial, final = 0.232132 5.79076e-06 Final line search alpha, max atom move = 1 5.79076e-06 Iterations, force evaluations = 2418 4835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.14 | 75.14 | 75.14 | 0.0 | 91.33 Neigh | 2.0848 | 2.0848 | 2.0848 | 0.0 | 2.53 Comm | 1.3491 | 1.3491 | 1.3491 | 0.0 | 1.64 Output | 0.021545 | 0.021545 | 0.021545 | 0.0 | 0.03 Modify | 0.0072343 | 0.0072343 | 0.0072343 | 0.0 | 0.01 Other | | 3.667 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 254 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113633 -198.29603 -198.29603 -0.78830626 -40.545365 63.772096 -25.59165 -198.29603 0 113700 -198.29625 -198.29625 1.9466073 1.9440468 -1.2345932 5.1303683 -198.29625 0 113800 -198.29626 -198.29626 -0.43282024 -0.80708892 -0.25422048 -0.23715133 -198.29626 0 113900 -198.29626 -198.29626 -0.22139802 -0.09800279 -0.048544434 -0.51764685 -198.29626 0 114000 -198.29626 -198.29626 -0.022892105 0.0012889874 -0.0041049468 -0.065860356 -198.29626 0 114100 -198.29626 -198.29626 -0.0055788992 0.0050132672 0.048248097 -0.069998062 -198.29626 0 114200 -198.29626 -198.29626 0.0031484144 0.0053967853 -0.0082024633 0.012250921 -198.29626 0 114300 -198.29626 -198.29626 0.0022475977 0.0026122902 0.0054947605 -0.0013642576 -198.29626 0 114400 -198.29626 -198.29626 1.094492e-05 -0.00010028101 8.4974942e-05 4.814083e-05 -198.29626 0 114500 -198.29626 -198.29626 -0.0013248116 0.002234154 -0.0014320216 -0.0047765671 -198.29626 0 114506 -198.29626 -198.29626 -0.0086668418 -0.0095642057 -0.0064543046 -0.009982015 -198.29626 0 Loop time of 29.6725 on 1 procs for 873 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 = -198.296029155 -198.296257009 -198.296257009 Force two-norm initial, final = 0.326027 6.47595e-05 Force max component initial, final = 0.259777 4.06664e-05 Final line search alpha, max atom move = 1 4.06664e-05 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.608 | 26.608 | 26.608 | 0.0 | 89.67 Neigh | 0.97614 | 0.97614 | 0.97614 | 0.0 | 3.29 Comm | 0.38847 | 0.38847 | 0.38847 | 0.0 | 1.31 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.043836 | 0.043836 | 0.043836 | 0.0 | 0.15 Other | | 1.655 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 114506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114506 -198.2999 -198.2999 -1.6729219 -57.928429 58.330215 -5.4205517 -198.2999 0 114600 -198.3 -198.3 -0.10374692 -0.02563367 0.011482878 -0.29708997 -198.3 0 114700 -198.3 -198.3 -0.21847292 -0.064428584 -0.099754025 -0.49123617 -198.3 0 114800 -198.3 -198.3 -0.25584181 -0.10464149 -0.098853812 -0.56403013 -198.3 0 114900 -198.3 -198.3 -0.9102962 -1.2594094 -1.1127207 -0.35875849 -198.3 0 115000 -198.3 -198.3 -0.011291044 -0.0033785363 -0.0070226222 -0.023471972 -198.3 0 115100 -198.3 -198.3 -0.044708427 -0.029139121 -0.015085507 -0.089900654 -198.3 0 115200 -198.3 -198.3 0.0031930181 -0.028464475 -0.01567931 0.053722839 -198.3 0 115285 -198.3 -198.3 0.0087096652 0.0015798943 0.011089579 0.013459522 -198.3 0 Loop time of 25.7799 on 1 procs for 779 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 = -198.299902012 -198.300002773 -198.300002773 Force two-norm initial, final = 0.335668 8.39718e-05 Force max component initial, final = 0.237606 5.48275e-05 Final line search alpha, max atom move = 1 5.48275e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.291 | 24.291 | 24.291 | 0.0 | 94.23 Neigh | 0.29621 | 0.29621 | 0.29621 | 0.0 | 1.15 Comm | 0.23262 | 0.23262 | 0.23262 | 0.0 | 0.90 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0019124 | 0.0019124 | 0.0019124 | 0.0 | 0.01 Other | | 0.9574 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 115285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115285 -198.29351 -198.29351 -2.5354778 -3.2353241 -9.5416776 5.1705684 -198.29351 0 115300 -198.29352 -198.29352 0.15022383 0.67341536 -0.048211904 -0.17453196 -198.29352 0 115400 -198.29353 -198.29353 -0.17055248 -0.01860545 -0.27651428 -0.21653772 -198.29353 0 115500 -198.29353 -198.29353 -0.0066509316 -0.011878361 -0.016983994 0.0089095601 -198.29353 0 115600 -198.29353 -198.29353 0.00018288494 -0.0031529008 -0.0017815542 0.0054831097 -198.29353 0 115645 -198.29353 -198.29353 0.00069781359 0.00064668105 0.00075835483 0.00068840489 -198.29353 0 Loop time of 11.8221 on 1 procs for 360 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 = -198.293509266 -198.293525587 -198.293525587 Force two-norm initial, final = 0.0469838 1.05103e-05 Force max component initial, final = 0.038867 3.08915e-06 Final line search alpha, max atom move = 1 3.08915e-06 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.127 | 11.127 | 11.127 | 0.0 | 94.12 Neigh | 0.14861 | 0.14861 | 0.14861 | 0.0 | 1.26 Comm | 0.12392 | 0.12392 | 0.12392 | 0.0 | 1.05 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.01 Other | | 0.4213 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 115645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115645 -198.28429 -198.28429 2.8692953 -66.518749 58.968718 16.157917 -198.28429 0 115700 -198.28444 -198.28444 -0.54212958 -1.5602614 0.56829166 -0.63441901 -198.28444 0 115800 -198.28444 -198.28444 0.69398132 -0.11562305 0.41576165 1.7818054 -198.28444 0 115900 -198.28444 -198.28444 0.37964625 0.12555267 0.11680968 0.8965764 -198.28444 0 116000 -198.28444 -198.28444 -0.033619758 0.013462987 -0.17396784 0.059645579 -198.28444 0 116100 -198.28444 -198.28444 -0.15851806 -0.19052772 -0.13721695 -0.14780951 -198.28444 0 116200 -198.28444 -198.28444 -0.0049970023 -0.004598899 -0.0062802792 -0.0041118287 -198.28444 0 116300 -198.28444 -198.28444 -0.0052885068 -0.0060525039 -0.0057739509 -0.0040390656 -198.28444 0 116400 -198.28444 -198.28444 -0.012757842 -0.031434004 -0.036068775 0.029229253 -198.28444 0 116500 -198.28444 -198.28444 -0.0094971839 -0.0085404423 -0.0090189342 -0.010932175 -198.28444 0 116600 -198.28444 -198.28444 -0.013928331 -0.019793153 -0.016951797 -0.0050400421 -198.28444 0 116653 -198.28444 -198.28444 -5.4663572e-05 0.0042430943 0.0051363853 -0.0095434704 -198.28444 0 Loop time of 32.9951 on 1 procs for 1008 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 = -198.284293018 -198.284442869 -198.284442869 Force two-norm initial, final = 0.368292 5.13033e-05 Force max component initial, final = 0.270951 3.88719e-05 Final line search alpha, max atom move = 1 3.88719e-05 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.691 | 30.691 | 30.691 | 0.0 | 93.02 Neigh | 0.19637 | 0.19637 | 0.19637 | 0.0 | 0.60 Comm | 0.59149 | 0.59149 | 0.59149 | 0.0 | 1.79 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.00 Modify | 0.022782 | 0.022782 | 0.022782 | 0.0 | 0.07 Other | | 1.493 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116653 -198.26722 -198.26722 2.8377889 -70.273683 54.528861 24.258189 -198.26722 0 116700 -198.26745 -198.26745 0.10280873 3.5701253 0.61678018 -3.8784793 -198.26745 0 116800 -198.26745 -198.26745 -0.012492712 0.10004167 0.19077272 -0.32829253 -198.26745 0 116900 -198.26746 -198.26746 -0.050689463 -0.091416599 0.25790239 -0.31855418 -198.26746 0 117000 -198.26746 -198.26746 -0.022851321 -0.030722403 -0.032415063 -0.0054164954 -198.26746 0 117100 -198.26746 -198.26746 0.0014050289 0.0010619626 0.0018380841 0.0013150399 -198.26746 0 117200 -198.26746 -198.26746 0.0019262925 -0.00023215022 0.0041803985 0.0018306291 -198.26746 0 117300 -198.26746 -198.26746 0.0053320975 0.0086373141 9.8427094e-05 0.0072605514 -198.26746 0 117400 -198.26746 -198.26746 0.00019917389 0.00025442018 0.00016061992 0.00018248157 -198.26746 0 117441 -198.26746 -198.26746 8.8001878e-07 8.9005587e-06 8.029006e-06 -1.4289508e-05 -198.26746 0 Loop time of 26.6967 on 1 procs for 788 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.267219338 -198.267455089 -198.267455089 Force two-norm initial, final = 0.376375 1.42742e-07 Force max component initial, final = 0.286253 5.82025e-08 Final line search alpha, max atom move = 0.5 2.91012e-08 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.524 | 24.524 | 24.524 | 0.0 | 91.86 Neigh | 0.44273 | 0.44273 | 0.44273 | 0.0 | 1.66 Comm | 0.47115 | 0.47115 | 0.47115 | 0.0 | 1.76 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.022506 | 0.022506 | 0.022506 | 0.0 | 0.08 Other | | 1.235 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 72 Dangerous builds = 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 : 117441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117441 -198.2457 -198.2457 6.4127058 -65.76772 48.304625 36.701212 -198.2457 0 117500 -198.246 -198.246 -0.95716839 -4.8150303 1.5478212 0.39570385 -198.246 0 117600 -198.24601 -198.24601 -0.70723342 -0.93267353 0.29802183 -1.4870486 -198.24601 0 117700 -198.24602 -198.24602 -0.076289866 0.23230368 -0.22405657 -0.23711671 -198.24602 0 117800 -198.24602 -198.24602 0.16149887 0.12840974 0.24162257 0.1144643 -198.24602 0 117900 -198.24602 -198.24602 -0.051892455 -0.094203795 -0.016819398 -0.044654171 -198.24602 0 118000 -198.24602 -198.24602 3.0777121e-06 -0.0057861236 -0.0029868891 0.0087822459 -198.24602 0 118100 -198.24602 -198.24602 0.00094536938 -0.00013380003 -0.00094939425 0.0039193024 -198.24602 0 118200 -198.24602 -198.24602 4.2254777e-06 0.00069382389 -0.00079861873 0.00011747128 -198.24602 0 118300 -198.24602 -198.24602 -2.1303945e-07 -2.398909e-07 -2.2978408e-07 -1.6944338e-07 -198.24602 0 118400 -198.24602 -198.24602 2.7608209e-09 -6.2991702e-10 2.53358e-09 6.3787998e-09 -198.24602 0 118440 -198.24602 -198.24602 -1.3446079e-09 1.05586e-09 5.6112484e-10 -5.6508086e-09 -198.24602 0 Loop time of 34.0987 on 1 procs for 999 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 = -198.245696932 -198.246016321 -198.246016321 Force two-norm initial, final = 0.365812 2.51956e-11 Force max component initial, final = 0.267904 2.30164e-11 Final line search alpha, max atom move = 1 2.30164e-11 Iterations, force evaluations = 999 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.415 | 31.415 | 31.415 | 0.0 | 92.13 Neigh | 0.85376 | 0.85376 | 0.85376 | 0.0 | 2.50 Comm | 0.45612 | 0.45612 | 0.45612 | 0.0 | 1.34 Output | 0.00048161 | 0.00048161 | 0.00048161 | 0.0 | 0.00 Modify | 0.02319 | 0.02319 | 0.02319 | 0.0 | 0.07 Other | | 1.35 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 118440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118440 -198.22332 -198.22332 7.0410474 -57.584162 40.679975 38.027329 -198.22332 0 118500 -198.22362 -198.22362 5.1336767 5.0380895 7.6107555 2.7521852 -198.22362 0 118600 -198.22363 -198.22363 0.023426946 -0.027571574 -0.10132552 0.19917794 -198.22363 0 118700 -198.22363 -198.22363 -0.09131382 -0.046338868 -0.041681379 -0.18592121 -198.22363 0 118800 -198.22363 -198.22363 -0.0012148594 0.025076361 0.012748148 -0.041469087 -198.22363 0 118900 -198.22363 -198.22363 -0.0066302581 -0.013702693 -0.001019957 -0.0051681238 -198.22363 0 119000 -198.22363 -198.22363 0.00031507438 0.0064567025 -0.016422768 0.010911288 -198.22363 0 119100 -198.22363 -198.22363 0.00024840939 0.00084686783 0.00093438721 -0.0010360269 -198.22363 0 119199 -198.22363 -198.22363 -6.0414626e-06 -1.7397081e-05 -1.6967178e-05 1.6239871e-05 -198.22363 0 Loop time of 26.4311 on 1 procs for 759 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 = -198.223318862 -198.22363444 -198.22363444 Force two-norm initial, final = 0.327959 2.28059e-07 Force max component initial, final = 0.234583 7.08994e-08 Final line search alpha, max atom move = 1 7.08994e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.882 | 23.882 | 23.882 | 0.0 | 90.36 Neigh | 1.1237 | 1.1237 | 1.1237 | 0.0 | 4.25 Comm | 0.33269 | 0.33269 | 0.33269 | 0.0 | 1.26 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0020983 | 0.0020983 | 0.0020983 | 0.0 | 0.01 Other | | 1.09 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 119199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119199 -198.20308 -198.20308 6.6317033 -47.389788 33.036846 34.248052 -198.20308 0 119200 -198.20313 -198.20313 -7.7614559 -5.7469775 -0.79398812 -16.743402 -198.20313 0 119300 -198.20331 -198.20331 2.5559801 2.4742256 3.3602339 1.8334806 -198.20331 0 119400 -198.20332 -198.20332 -0.24986505 -0.30436892 -0.47993801 0.034711788 -198.20332 0 119500 -198.20332 -198.20332 -0.013871708 -0.016041922 -0.040833536 0.015260334 -198.20332 0 119600 -198.20332 -198.20332 0.0043647758 0.0096155683 0.001043794 0.0024349652 -198.20332 0 119700 -198.20332 -198.20332 0.00032988959 -0.0005347956 0.00034208052 0.0011823838 -198.20332 0 119800 -198.20332 -198.20332 0.00015376527 0.00029734241 0.0014287374 -0.001264784 -198.20332 0 119900 -198.20332 -198.20332 6.2224022e-05 0.00017976223 3.3809785e-05 -2.6899954e-05 -198.20332 0 119928 -198.20332 -198.20332 5.3835862e-05 6.2987358e-05 3.8954466e-05 5.9565764e-05 -198.20332 0 Loop time of 25.3551 on 1 procs for 729 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 = -198.203080296 -198.203324083 -198.203324083 Force two-norm initial, final = 0.2752 3.93393e-07 Force max component initial, final = 0.193067 2.56694e-07 Final line search alpha, max atom move = 1 2.56694e-07 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.683 | 22.683 | 22.683 | 0.0 | 89.46 Neigh | 1.0862 | 1.0862 | 1.0862 | 0.0 | 4.28 Comm | 0.49651 | 0.49651 | 0.49651 | 0.0 | 1.96 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0020647 | 0.0020647 | 0.0020647 | 0.0 | 0.01 Other | | 1.087 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119928 -198.18721 -198.18721 5.2247227 -36.641117 23.84143 28.473855 -198.18721 0 120000 -198.18736 -198.18736 -1.5067704 -2.0626074 -0.20714572 -2.2505582 -198.18736 0 120100 -198.18736 -198.18736 0.58951546 0.68165129 0.69848895 0.38840615 -198.18736 0 120200 -198.18736 -198.18736 0.44731771 0.49227596 0.41618387 0.4334933 -198.18736 0 120300 -198.18736 -198.18736 0.098702466 0.14757932 0.16987636 -0.021348285 -198.18736 0 120400 -198.18736 -198.18736 0.067933274 0.10557614 0.01268876 0.08553492 -198.18736 0 120500 -198.18736 -198.18736 -0.0052349166 -0.019925411 -0.00369011 0.0079107715 -198.18736 0 120600 -198.18736 -198.18736 -0.0081861179 -0.013417607 -0.0010873511 -0.010053396 -198.18736 0 120700 -198.18736 -198.18736 -0.0033185917 -0.0076028916 -0.003317191 0.0009643075 -198.18736 0 120800 -198.18736 -198.18736 -1.7984948e-07 -3.3290138e-07 -4.8279008e-09 -2.0181915e-07 -198.18736 0 120861 -198.18736 -198.18736 -4.0929347e-10 1.3359221e-10 -3.7624106e-09 2.400938e-09 -198.18736 0 Loop time of 31.3227 on 1 procs for 933 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.187212667 -198.187364314 -198.187364314 Force two-norm initial, final = 0.21383 6.35561e-11 Force max component initial, final = 0.149285 1.54917e-11 Final line search alpha, max atom move = 0.5 7.74584e-12 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.779 | 28.779 | 28.779 | 0.0 | 91.88 Neigh | 0.47999 | 0.47999 | 0.47999 | 0.0 | 1.53 Comm | 0.58264 | 0.58264 | 0.58264 | 0.0 | 1.86 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.044141 | 0.044141 | 0.044141 | 0.0 | 0.14 Other | | 1.437 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 120861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120861 -198.17728 -198.17728 3.3067698 -22.096243 14.103893 17.91266 -198.17728 0 120900 -198.17733 -198.17733 -0.14194108 0.31351728 -0.40630005 -0.33304046 -198.17733 0 121000 -198.17734 -198.17734 -0.058594741 -0.12940757 -0.21804768 0.17167103 -198.17734 0 121100 -198.17734 -198.17734 -0.040963136 -0.26174545 0.19437134 -0.055515304 -198.17734 0 121200 -198.17734 -198.17734 -0.025331665 0.013034203 -0.038492291 -0.050536906 -198.17734 0 121300 -198.17734 -198.17734 0.00043864464 -0.00028748152 0.0013669389 0.00023647653 -198.17734 0 121367 -198.17734 -198.17734 0.0005098168 0.00087065814 0.00011301651 0.00054577574 -198.17734 0 Loop time of 17.1485 on 1 procs for 506 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 = -198.177277182 -198.17733719 -198.17733719 Force two-norm initial, final = 0.130201 4.41479e-06 Force max component initial, final = 0.0900297 3.54796e-06 Final line search alpha, max atom move = 1 3.54796e-06 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.548 | 15.548 | 15.548 | 0.0 | 90.67 Neigh | 0.20352 | 0.20352 | 0.20352 | 0.0 | 1.19 Comm | 0.30218 | 0.30218 | 0.30218 | 0.0 | 1.76 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0015535 | 0.0015535 | 0.0015535 | 0.0 | 0.01 Other | | 1.092 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 32 Dangerous builds = 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 : 121367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121367 -198.17424 -198.17424 0.771095 -5.5427378 2.9560145 4.9000083 -198.17424 0 121400 -198.17425 -198.17425 0.45385687 0.67990772 -0.13463386 0.81629675 -198.17425 0 121500 -198.17425 -198.17425 -0.060142609 -0.00010188615 -0.10159606 -0.078729877 -198.17425 0 121600 -198.17425 -198.17425 -0.0077421818 -0.0045958381 0.0067191178 -0.025349825 -198.17425 0 121700 -198.17425 -198.17425 -0.042275675 -0.05550154 -0.021042079 -0.050283405 -198.17425 0 121800 -198.17425 -198.17425 0.001301095 -0.002300562 -0.001445225 0.0076490719 -198.17425 0 121900 -198.17425 -198.17425 -6.2257803e-05 -5.2256916e-05 0.00049458968 -0.00062910617 -198.17425 0 122000 -198.17425 -198.17425 -2.8272485e-06 5.6246853e-06 -1.9104781e-05 4.9983498e-06 -198.17425 0 122100 -198.17425 -198.17425 7.0562278e-07 8.8057725e-07 6.3316008e-07 6.0313102e-07 -198.17425 0 122200 -198.17425 -198.17425 -6.1793884e-11 8.239032e-10 3.5717673e-12 -1.0128566e-09 -198.17425 0 122205 -198.17425 -198.17425 8.6872645e-09 5.8889324e-09 1.6947247e-08 3.2256145e-09 -198.17425 0 Loop time of 27.8829 on 1 procs for 838 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 = -198.174243598 -198.174250935 -198.174250935 Force two-norm initial, final = 0.0329003 7.47784e-11 Force max component initial, final = 0.0225842 6.90519e-11 Final line search alpha, max atom move = 1 6.90519e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.331 | 26.331 | 26.331 | 0.0 | 94.43 Neigh | 0.049432 | 0.049432 | 0.049432 | 0.0 | 0.18 Comm | 0.41608 | 0.41608 | 0.41608 | 0.0 | 1.49 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.022615 | 0.022615 | 0.022615 | 0.0 | 0.08 Other | | 1.064 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 122205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122205 -198.17858 -198.17858 -2.0157704 7.5774518 -6.1895015 -7.4352613 -198.17858 0 122300 -198.17859 -198.17859 -0.067035738 -0.012735997 -0.019554932 -0.16881628 -198.17859 0 122400 -198.17859 -198.17859 -0.06122407 -0.11828295 -0.076615235 0.011225972 -198.17859 0 122500 -198.17859 -198.17859 -0.035742362 -0.012349095 -0.035360817 -0.059517173 -198.17859 0 122600 -198.17859 -198.17859 -0.00071471748 0.00066724251 -0.0030935358 0.00028214089 -198.17859 0 122700 -198.17859 -198.17859 -0.0012822523 -0.0076208979 0.0033607188 0.00041342218 -198.17859 0 122800 -198.17859 -198.17859 -0.00093602504 0.003319611 -0.0051328173 -0.00099486876 -198.17859 0 122900 -198.17859 -198.17859 -0.00070324587 -0.00086927986 -0.00024995642 -0.00099050134 -198.17859 0 123000 -198.17859 -198.17859 -8.2061908e-07 -3.1863483e-06 -2.8611263e-06 3.5856174e-06 -198.17859 0 123100 -198.17859 -198.17859 2.5531394e-07 2.6032177e-07 5.2273598e-07 -1.7115934e-08 -198.17859 0 123200 -198.17859 -198.17859 6.1246681e-08 1.2900644e-07 -7.9376166e-08 1.3410977e-07 -198.17859 0 123300 -198.17859 -198.17859 -1.0389889e-10 3.5219999e-09 2.8487259e-09 -6.6824224e-09 -198.17859 0 123384 -198.17859 -198.17859 5.3989074e-10 1.4164381e-10 1.125128e-09 3.5290046e-10 -198.17859 0 Loop time of 38.7451 on 1 procs for 1179 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 = -198.178576803 -198.178588668 -198.178588668 Force two-norm initial, final = 0.0505043 7.43673e-12 Force max component initial, final = 0.030875 4.58449e-12 Final line search alpha, max atom move = 1 4.58449e-12 Iterations, force evaluations = 1179 2357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.25 | 36.25 | 36.25 | 0.0 | 93.56 Neigh | 0.16198 | 0.16198 | 0.16198 | 0.0 | 0.42 Comm | 0.59899 | 0.59899 | 0.59899 | 0.0 | 1.55 Output | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.00 Modify | 0.044305 | 0.044305 | 0.044305 | 0.0 | 0.11 Other | | 1.689 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 123384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123384 -198.18979 -198.18979 -5.0698237 22.809412 -17.491646 -20.527237 -198.18979 0 123400 -198.18985 -198.18985 -1.7044749 -2.1886888 -0.22893708 -2.6957988 -198.18985 0 123500 -198.18986 -198.18986 0.12321467 -0.019455866 0.15333516 0.23576472 -198.18986 0 123600 -198.18987 -198.18987 0.01926171 -2.8245699e-05 0.0067875151 0.051025862 -198.18987 0 123700 -198.18987 -198.18987 -0.038130756 -0.0061286321 -0.038083126 -0.070180509 -198.18987 0 123800 -198.18987 -198.18987 -0.0084444527 0.011050606 -0.01948027 -0.016903695 -198.18987 0 123900 -198.18987 -198.18987 1.7424994e-07 -4.241965e-05 1.5964221e-05 2.6978178e-05 -198.18987 0 124000 -198.18987 -198.18987 1.7147142e-06 2.276526e-06 3.0638367e-06 -1.9622013e-07 -198.18987 0 124100 -198.18987 -198.18987 8.3181983e-08 2.2813665e-07 -1.1056e-07 1.319693e-07 -198.18987 0 124200 -198.18987 -198.18987 1.2313415e-09 8.5475294e-10 1.2211277e-09 1.6181439e-09 -198.18987 0 124257 -198.18987 -198.18987 4.5738085e-10 -7.2623831e-10 1.5097755e-09 5.8860539e-10 -198.18987 0 Loop time of 27.8034 on 1 procs for 873 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18979201 -198.189865321 -198.189865321 Force two-norm initial, final = 0.144799 7.8339e-12 Force max component initial, final = 0.0929372 6.1519e-12 Final line search alpha, max atom move = 1 6.1519e-12 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.673 | 25.673 | 25.673 | 0.0 | 92.34 Neigh | 0.41825 | 0.41825 | 0.41825 | 0.0 | 1.50 Comm | 0.53096 | 0.53096 | 0.53096 | 0.0 | 1.91 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.023057 | 0.023057 | 0.023057 | 0.0 | 0.08 Other | | 1.158 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 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 : 124257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124257 -198.20683 -198.20683 -5.1832514 36.768443 -25.335867 -26.982329 -198.20683 0 124300 -198.20697 -198.20697 -3.5385606 -2.3124979 -3.2892596 -5.0139244 -198.20697 0 124400 -198.20699 -198.20699 2.1344069 1.3016746 3.4891538 1.6123922 -198.20699 0 124500 -198.20699 -198.20699 -0.015447628 -0.024554919 -0.061162021 0.039374054 -198.20699 0 124600 -198.20699 -198.20699 0.24120496 0.29623625 0.20419544 0.22318319 -198.20699 0 124700 -198.20699 -198.20699 -0.088800539 -0.057256469 0.061019334 -0.27016448 -198.20699 0 124800 -198.20699 -198.20699 -0.0034230098 -0.0075366312 0.0039498198 -0.0066822181 -198.20699 0 124900 -198.20699 -198.20699 0.001874254 0.0029505539 0.0027242263 -5.2018225e-05 -198.20699 0 124945 -198.20699 -198.20699 0.00097402586 0.00053621649 0.0013511615 0.0010346996 -198.20699 0 Loop time of 22.3166 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.20682885 -198.206989335 -198.206989335 Force two-norm initial, final = 0.213893 7.28416e-06 Force max component initial, final = 0.149807 5.50553e-06 Final line search alpha, max atom move = 1 5.50553e-06 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.63 | 19.63 | 19.63 | 0.0 | 87.96 Neigh | 0.71485 | 0.71485 | 0.71485 | 0.0 | 3.20 Comm | 0.53144 | 0.53144 | 0.53144 | 0.0 | 2.38 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.042791 | 0.042791 | 0.042791 | 0.0 | 0.19 Other | | 1.397 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 124945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124945 -198.22802 -198.22802 -6.0093483 49.698536 -33.967641 -33.758939 -198.22802 0 125000 -198.22826 -198.22826 -0.065455159 0.38616341 0.67435251 -1.2568814 -198.22826 0 125100 -198.22827 -198.22827 -0.30581216 -0.22801289 -0.26054692 -0.42887667 -198.22827 0 125200 -198.22827 -198.22827 0.0087898655 0.036966737 0.038508892 -0.049106032 -198.22827 0 125300 -198.22827 -198.22827 0.026661241 0.028614899 0.024700015 0.02666881 -198.22827 0 125309 -198.22827 -198.22827 -0.00052799694 -0.0019835222 -0.0025249032 0.0029244346 -198.22827 0 Loop time of 12.3138 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.228017967 -198.22826726 -198.22826726 Force two-norm initial, final = 0.28272 3.55956e-05 Force max component initial, final = 0.202476 1.19154e-05 Final line search alpha, max atom move = 1 1.19154e-05 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.596 | 10.596 | 10.596 | 0.0 | 86.05 Neigh | 0.75845 | 0.75845 | 0.75845 | 0.0 | 6.16 Comm | 0.26294 | 0.26294 | 0.26294 | 0.0 | 2.14 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.0011904 | 0.0011904 | 0.0011904 | 0.0 | 0.01 Other | | 0.6949 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 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 : 125309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125309 -198.25088 -198.25088 -9.0101799 57.18619 -43.01254 -41.204189 -198.25088 0 125400 -198.25119 -198.25119 -0.12158279 -1.1372771 0.24976273 0.52276604 -198.25119 0 125500 -198.2512 -198.2512 2.0884066 2.5161397 0.46141079 3.2876694 -198.2512 0 125600 -198.2512 -198.2512 -0.44124564 -0.29099952 -0.39874276 -0.63399464 -198.2512 0 125700 -198.2512 -198.2512 -0.035661185 -0.025021852 -0.036378405 -0.045583297 -198.2512 0 125800 -198.2512 -198.2512 -0.011289339 -0.034617875 -0.027785482 0.028535339 -198.2512 0 125900 -198.2512 -198.2512 -0.0004520367 0.00052404278 0.00058520349 -0.0024653564 -198.2512 0 126000 -198.2512 -198.2512 0.0012338075 0.0011835508 0.0012316398 0.001286232 -198.2512 0 126100 -198.2512 -198.2512 1.1341885e-06 -8.0842754e-06 -6.3043184e-06 1.7791159e-05 -198.2512 0 126200 -198.2512 -198.2512 -3.5386218e-09 -3.4466288e-09 -4.6094285e-09 -2.5598082e-09 -198.2512 0 126300 -198.2512 -198.2512 -2.6197326e-10 -2.4892022e-10 -3.1525462e-10 -2.2174496e-10 -198.2512 0 126316 -198.2512 -198.2512 -2.1022614e-10 -3.2729262e-10 2.2624484e-10 -5.2963063e-10 -198.2512 0 Loop time of 32.6667 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.250875739 -198.251201568 -198.251201568 Force two-norm initial, final = 0.337914 4.06983e-12 Force max component initial, final = 0.232969 2.15783e-12 Final line search alpha, max atom move = 1 2.15783e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.509 | 29.509 | 29.509 | 0.0 | 90.33 Neigh | 1.1952 | 1.1952 | 1.1952 | 0.0 | 3.66 Comm | 0.57767 | 0.57767 | 0.57767 | 0.0 | 1.77 Output | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.00 Modify | 0.023437 | 0.023437 | 0.023437 | 0.0 | 0.07 Other | | 1.361 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 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 : 126316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126316 -198.27243 -198.27243 -4.9493951 65.332403 -48.574676 -31.605912 -198.27243 0 126400 -198.27271 -198.27271 0.37175214 0.43859856 1.0210377 -0.34437983 -198.27271 0 126500 -198.27272 -198.27272 0.42502349 -0.44665655 0.55978167 1.1619454 -198.27272 0 126600 -198.27272 -198.27272 0.19758257 0.10372541 0.15441389 0.33460842 -198.27272 0 126700 -198.27272 -198.27272 0.080520643 0.078562106 0.14732051 0.015679311 -198.27272 0 126800 -198.27272 -198.27272 0.0069881796 -0.00039116895 -0.050394955 0.071750662 -198.27272 0 126900 -198.27272 -198.27272 0.0132696 -0.03208743 0.064841844 0.0070543872 -198.27272 0 127000 -198.27272 -198.27272 0.0076465803 -0.021565079 0.062787627 -0.018282807 -198.27272 0 127100 -198.27272 -198.27272 -0.0099793063 -0.019697883 -0.0028925937 -0.0073474421 -198.27272 0 127200 -198.27272 -198.27272 -0.0067856462 -0.012810579 0.0036733852 -0.011219745 -198.27272 0 127300 -198.27272 -198.27272 -0.00061920691 0.002763938 -0.0057538237 0.0011322649 -198.27272 0 127400 -198.27272 -198.27272 -0.00045501014 -0.00016932003 -0.00064295536 -0.00055275502 -198.27272 0 127500 -198.27272 -198.27272 0.00075541572 0.00016839528 0.0014253938 0.00067245809 -198.27272 0 127600 -198.27272 -198.27272 -2.4735398e-05 0.00012995186 -0.00029476556 9.0607507e-05 -198.27272 0 127700 -198.27272 -198.27272 -3.4250688e-05 0.00016236433 -0.00015403211 -0.00011108428 -198.27272 0 127769 -198.27272 -198.27272 -2.7248838e-07 -9.7543359e-06 9.9927404e-06 -1.0558697e-06 -198.27272 0 Loop time of 46.1317 on 1 procs for 1453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.272430764 -198.272724629 -198.272724629 Force two-norm initial, final = 0.356992 8.06147e-08 Force max component initial, final = 0.266135 4.07164e-08 Final line search alpha, max atom move = 1 4.07164e-08 Iterations, force evaluations = 1453 2904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.773 | 41.773 | 41.773 | 0.0 | 90.55 Neigh | 0.62732 | 0.62732 | 0.62732 | 0.0 | 1.36 Comm | 0.97431 | 0.97431 | 0.97431 | 0.0 | 2.11 Output | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.00 Modify | 0.00425 | 0.00425 | 0.00425 | 0.0 | 0.01 Other | | 2.752 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 88 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127769 -198.28909 -198.28909 -4.5933555 66.747592 -53.752765 -26.774894 -198.28909 0 127800 -198.2893 -198.2893 1.0468171 -2.1971745 5.942458 -0.60483208 -198.2893 0 127900 -198.28932 -198.28932 -0.63146759 -1.5596874 -0.25148658 -0.083228759 -198.28932 0 128000 -198.28932 -198.28932 -0.34562145 -0.049414164 -0.0098536948 -0.9775965 -198.28932 0 128100 -198.28933 -198.28933 -0.22068375 -0.033943628 -0.078747267 -0.54936036 -198.28933 0 128200 -198.28933 -198.28933 -0.090930574 -0.097139733 -0.24967079 0.074018799 -198.28933 0 128300 -198.28933 -198.28933 -0.027001785 -0.079628431 -0.04115593 0.039779007 -198.28933 0 128400 -198.28933 -198.28933 0.00035091754 9.4040568e-05 0.00088382141 7.4890654e-05 -198.28933 0 128500 -198.28933 -198.28933 -0.0024866663 -0.0024531175 -0.0025008366 -0.0025060449 -198.28933 0 128600 -198.28933 -198.28933 -5.2907507e-08 -3.5110247e-08 -6.284681e-08 -6.0765464e-08 -198.28933 0 128700 -198.28933 -198.28933 -4.9676368e-08 -2.2481774e-08 2.1675576e-10 -1.2676409e-07 -198.28933 0 128800 -198.28933 -198.28933 -8.5121621e-09 -2.6098016e-08 -7.1591938e-09 7.720724e-09 -198.28933 0 128873 -198.28933 -198.28933 2.0201796e-08 2.8908538e-08 1.2639214e-08 1.9057636e-08 -198.28933 0 Loop time of 35.4602 on 1 procs for 1104 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.28909376 -198.289326583 -198.289326583 Force two-norm initial, final = 0.366465 1.50571e-10 Force max component initial, final = 0.271886 1.177e-10 Final line search alpha, max atom move = 1 1.177e-10 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.687 | 32.687 | 32.687 | 0.0 | 92.18 Neigh | 0.89403 | 0.89403 | 0.89403 | 0.0 | 2.52 Comm | 0.62662 | 0.62662 | 0.62662 | 0.0 | 1.77 Output | 0.00055075 | 0.00055075 | 0.00055075 | 0.0 | 0.00 Modify | 0.02351 | 0.02351 | 0.02351 | 0.0 | 0.07 Other | | 1.228 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 99 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 : 128873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128873 -198.29706 -198.29706 -2.7339152 62.708708 -57.412593 -13.497861 -198.29706 0 128900 -198.29719 -198.29719 -0.32207613 -1.3042154 -0.673307 1.0112941 -198.29719 0 129000 -198.29719 -198.29719 0.28966567 0.31697641 0.71500004 -0.16297945 -198.29719 0 129100 -198.29719 -198.29719 0.24052821 0.3798789 0.36476625 -0.023060521 -198.29719 0 129200 -198.2972 -198.2972 0.24372024 0.4059221 0.39795389 -0.072715274 -198.2972 0 129300 -198.2972 -198.2972 0.080924121 0.056194002 0.046446733 0.14013163 -198.2972 0 129400 -198.2972 -198.2972 -0.0019291185 -0.0039923186 0.00075052 -0.0025455569 -198.2972 0 129500 -198.2972 -198.2972 -0.0030412255 -0.0036694781 0.00083001844 -0.0062842169 -198.2972 0 129600 -198.2972 -198.2972 -0.00059151553 -0.00072457234 -0.00043358549 -0.00061638876 -198.2972 0 129700 -198.2972 -198.2972 -2.402581e-06 -8.512139e-05 -5.528061e-05 0.00013319426 -198.2972 0 129800 -198.2972 -198.2972 -6.7598815e-08 3.6197722e-06 -1.0196365e-06 -2.8029322e-06 -198.2972 0 129900 -198.2972 -198.2972 -3.0766434e-06 -4.0212876e-06 -1.105068e-06 -4.1035746e-06 -198.2972 0 130000 -198.2972 -198.2972 2.7269482e-07 3.2084604e-07 3.0160997e-07 1.9562846e-07 -198.2972 0 130100 -198.2972 -198.2972 5.0412832e-09 6.4239926e-09 6.2291564e-09 2.4707005e-09 -198.2972 0 130158 -198.2972 -198.2972 -2.7056016e-09 -4.5549071e-09 -5.975895e-09 2.4139973e-09 -198.2972 0 Loop time of 40.328 on 1 procs for 1285 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.29706429 -198.297195541 -198.297195541 Force two-norm initial, final = 0.350839 3.6481e-11 Force max component initial, final = 0.255422 2.4349e-11 Final line search alpha, max atom move = 1 2.4349e-11 Iterations, force evaluations = 1285 2569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.04 | 37.04 | 37.04 | 0.0 | 91.85 Neigh | 0.12653 | 0.12653 | 0.12653 | 0.0 | 0.31 Comm | 0.66132 | 0.66132 | 0.66132 | 0.0 | 1.64 Output | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.00 Modify | 0.023775 | 0.023775 | 0.023775 | 0.0 | 0.06 Other | | 2.476 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 20 Dangerous builds = 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 : 130158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130158 -198.29289 -198.29289 2.4465013 55.752159 -58.195922 9.783267 -198.29289 0 130200 -198.29299 -198.29299 0.26260069 0.10554413 -0.16358526 0.84584319 -198.29299 0 130300 -198.29299 -198.29299 -0.21308415 -0.36787314 -0.40239662 0.1310173 -198.29299 0 130400 -198.29299 -198.29299 -0.094845108 -0.19707869 -0.17966424 0.09220761 -198.29299 0 130500 -198.29299 -198.29299 -0.068851912 -0.15319905 -0.1601699 0.10681322 -198.29299 0 130600 -198.29299 -198.29299 0.0010701032 0.0023041629 0.0053162846 -0.0044101379 -198.29299 0 130696 -198.29299 -198.29299 0.0021742882 0.014363497 0.0039560566 -0.011796689 -198.29299 0 Loop time of 16.9506 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.292889303 -198.292988709 -198.292988709 Force two-norm initial, final = 0.330761 7.81929e-05 Force max component initial, final = 0.237034 5.84841e-05 Final line search alpha, max atom move = 1 5.84841e-05 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.769 | 15.769 | 15.769 | 0.0 | 93.03 Neigh | 0.093374 | 0.093374 | 0.093374 | 0.0 | 0.55 Comm | 0.28394 | 0.28394 | 0.28394 | 0.0 | 1.68 Output | 0.0002408 | 0.0002408 | 0.0002408 | 0.0 | 0.00 Modify | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.01 Other | | 0.8027 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 14 Dangerous builds = 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 : 130696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130696 -198.27388 -198.27388 5.7389573 43.86199 -58.005323 31.360204 -198.27388 0 130700 -198.27397 -198.27397 -3.0892819 -9.9755181 21.738071 -21.030399 -198.27397 0 130800 -198.27413 -198.27413 -0.48770476 -0.70800072 0.53503601 -1.2901496 -198.27413 0 130900 -198.27414 -198.27414 0.32019583 -0.26986845 0.79125582 0.4392001 -198.27414 0 131000 -198.27414 -198.27414 -0.19422318 -0.096910471 -0.044423628 -0.44133545 -198.27414 0 131100 -198.27414 -198.27414 -0.075048945 -0.043407164 -0.022907844 -0.15883183 -198.27414 0 131200 -198.27414 -198.27414 -0.076917339 -0.041730087 -0.061654458 -0.12736747 -198.27414 0 131300 -198.27414 -198.27414 0.062099644 0.040586534 0.0045341437 0.14117825 -198.27414 0 131400 -198.27414 -198.27414 -0.0064708998 -0.0027556446 -0.0035939979 -0.013063057 -198.27414 0 131500 -198.27414 -198.27414 -0.014984482 -0.0042394972 -0.02688004 -0.013833909 -198.27414 0 131600 -198.27414 -198.27414 0.016828626 0.02355914 0.014997098 0.011929639 -198.27414 0 131700 -198.27414 -198.27414 -0.00066478263 0.00020038313 -0.00013213994 -0.0020625911 -198.27414 0 131800 -198.27414 -198.27414 0.00021577868 0.00048218551 3.1522673e-05 0.00013362788 -198.27414 0 131900 -198.27414 -198.27414 -2.0501359e-05 -5.9860382e-05 5.2679895e-06 -6.9116852e-06 -198.27414 0 132000 -198.27414 -198.27414 -2.1640983e-05 -2.7564192e-05 -8.0077521e-06 -2.9351003e-05 -198.27414 0 132100 -198.27414 -198.27414 -1.3525573e-08 -4.1773416e-08 2.6563713e-08 -2.5367015e-08 -198.27414 0 132200 -198.27414 -198.27414 1.0989197e-10 3.3655849e-09 -4.472473e-09 1.436564e-09 -198.27414 0 132235 -198.27414 -198.27414 7.3486943e-09 2.4518592e-09 8.8316215e-09 1.0762602e-08 -198.27414 0 Loop time of 48.4549 on 1 procs for 1539 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.273878713 -198.274137507 -198.274137507 Force two-norm initial, final = 0.323772 5.91676e-11 Force max component initial, final = 0.236264 4.38354e-11 Final line search alpha, max atom move = 1 4.38354e-11 Iterations, force evaluations = 1539 3073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.204 | 45.204 | 45.204 | 0.0 | 93.29 Neigh | 0.80068 | 0.80068 | 0.80068 | 0.0 | 1.65 Comm | 0.69033 | 0.69033 | 0.69033 | 0.0 | 1.42 Output | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.00 Modify | 0.024018 | 0.024018 | 0.024018 | 0.0 | 0.05 Other | | 1.735 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 99 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132235 -198.23891 -198.23891 10.211556 28.367876 -54.8197 57.086492 -198.23891 0 132300 -198.23954 -198.23954 0.70169047 1.083605 0.89556445 0.12590193 -198.23954 0 132400 -198.23957 -198.23957 -0.8540032 -1.6706317 -0.90510559 0.013727648 -198.23957 0 132500 -198.23957 -198.23957 -0.3115051 -0.19404754 -0.092480114 -0.64798764 -198.23957 0 132600 -198.23958 -198.23958 -0.055433405 -0.12760718 -0.056491183 0.017798154 -198.23958 0 132700 -198.23958 -198.23958 -0.25233364 -0.32768903 0.16992462 -0.59923651 -198.23958 0 132800 -198.23958 -198.23958 -0.118534 -0.093254772 -0.153943 -0.10840423 -198.23958 0 132900 -198.23958 -198.23958 0.00043568613 0.0085971142 0.011265422 -0.018555478 -198.23958 0 133000 -198.23958 -198.23958 7.0292282e-07 -1.429363e-07 -3.8675864e-06 6.1192912e-06 -198.23958 0 133100 -198.23958 -198.23958 -6.0367437e-08 -1.3095593e-06 1.116177e-06 1.2279984e-08 -198.23958 0 133200 -198.23958 -198.23958 2.247105e-06 2.8186689e-06 5.2998367e-07 3.3926623e-06 -198.23958 0 133231 -198.23958 -198.23958 -4.0674945e-06 -6.0821998e-06 -2.8913352e-06 -3.2289485e-06 -198.23958 0 Loop time of 32.4777 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.238913228 -198.239576723 -198.239576723 Force two-norm initial, final = 0.346199 3.10979e-08 Force max component initial, final = 0.232553 2.47755e-08 Final line search alpha, max atom move = 1 2.47755e-08 Iterations, force evaluations = 996 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.134 | 29.134 | 29.134 | 0.0 | 89.70 Neigh | 1.4484 | 1.4484 | 1.4484 | 0.0 | 4.46 Comm | 0.48466 | 0.48466 | 0.48466 | 0.0 | 1.49 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.0022516 | 0.0022516 | 0.0022516 | 0.0 | 0.01 Other | | 1.408 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 166 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133231 -198.18858 -198.18858 16.39343 11.234609 -49.900159 87.845841 -198.18858 0 133300 -198.18981 -198.18981 1.3703983 1.1236368 3.1028397 -0.11528141 -198.18981 0 133400 -198.18987 -198.18987 -0.072671368 1.1409578 -2.3994699 1.040498 -198.18987 0 133500 -198.18988 -198.18988 0.29941159 0.20367807 0.41798303 0.27657367 -198.18988 0 133600 -198.18989 -198.18989 0.018932969 0.037207559 0.013271625 0.0063197251 -198.18989 0 133700 -198.18989 -198.18989 -0.033575734 -0.043166572 -0.009984345 -0.047576285 -198.18989 0 133800 -198.18989 -198.18989 -0.052573832 -0.024606724 -0.06662849 -0.066486283 -198.18989 0 133900 -198.18989 -198.18989 0.0010957058 0.0084818643 -0.010102318 0.0049075715 -198.18989 0 134000 -198.18989 -198.18989 0.00042993135 0.00027376942 0.00086951597 0.00014650867 -198.18989 0 134100 -198.18989 -198.18989 -0.00011771614 -9.002408e-05 -0.0007273171 0.00046419275 -198.18989 0 134200 -198.18989 -198.18989 -0.00015491988 -0.00012799354 0.00019407937 -0.00053084545 -198.18989 0 134300 -198.18989 -198.18989 -2.8179061e-07 -3.8116491e-05 -6.1548503e-06 4.342597e-05 -198.18989 0 134351 -198.18989 -198.18989 1.2550529e-08 1.1957374e-07 -7.4792949e-08 -7.1292086e-09 -198.18989 0 Loop time of 36.3665 on 1 procs for 1120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.188582951 -198.189885733 -198.189885733 Force two-norm initial, final = 0.42056 2.00078e-08 Force max component initial, final = 0.357897 4.32609e-09 Final line search alpha, max atom move = 0.5 2.16304e-09 Iterations, force evaluations = 1120 2239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.569 | 32.569 | 32.569 | 0.0 | 89.56 Neigh | 1.6302 | 1.6302 | 1.6302 | 0.0 | 4.48 Comm | 0.57612 | 0.57612 | 0.57612 | 0.0 | 1.58 Output | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.00 Modify | 0.023007 | 0.023007 | 0.023007 | 0.0 | 0.06 Other | | 1.568 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 184 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 : 134351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134351 -198.12518 -198.12518 22.492463 -5.0780002 -43.616943 116.17233 -198.12518 0 134400 -198.12712 -198.12712 0.99568156 3.0064705 -1.077947 1.0585211 -198.12712 0 134500 -198.12723 -198.12723 1.1869004 1.4575256 3.5213619 -1.4181862 -198.12723 0 134600 -198.12726 -198.12726 0.06123465 -0.22147003 0.038954863 0.36621911 -198.12726 0 134700 -198.12726 -198.12726 0.42226834 0.22129513 0.17240046 0.87310944 -198.12726 0 134800 -198.12727 -198.12727 0.13570407 0.21280157 0.27199079 -0.077680143 -198.12727 0 134900 -198.12727 -198.12727 0.14389048 0.27790633 0.23589544 -0.082130328 -198.12727 0 135000 -198.12727 -198.12727 0.22400787 0.30902417 0.2677085 0.095290948 -198.12727 0 135100 -198.12727 -198.12727 0.10166313 0.19125819 0.10967868 0.0040525072 -198.12727 0 135200 -198.12727 -198.12727 -0.016989099 0.00065031678 0.0017891028 -0.053406718 -198.12727 0 135300 -198.12727 -198.12727 -0.00054857221 -0.00083320819 -0.00014180127 -0.00067070719 -198.12727 0 135348 -198.12727 -198.12727 -1.6020766e-06 2.3281874e-06 -1.6881655e-05 9.7472383e-06 -198.12727 0 Loop time of 32.6915 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.125183294 -198.127265866 -198.127265866 Force two-norm initial, final = 0.51459 3.72364e-06 Force max component initial, final = 0.47337 7.66185e-07 Final line search alpha, max atom move = 0.5 3.83093e-07 Iterations, force evaluations = 997 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.791 | 28.791 | 28.791 | 0.0 | 88.07 Neigh | 1.8027 | 1.8027 | 1.8027 | 0.0 | 5.51 Comm | 0.67385 | 0.67385 | 0.67385 | 0.0 | 2.06 Output | 0.016781 | 0.016781 | 0.016781 | 0.0 | 0.05 Modify | 0.0023501 | 0.0023501 | 0.0023501 | 0.0 | 0.01 Other | | 1.405 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 185 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 : 135348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135348 -198.05229 -198.05229 26.041579 -21.197267 -36.377598 135.6996 -198.05229 0 135400 -198.05484 -198.05484 10.903 18.291389 14.445501 -0.02789081 -198.05484 0 135500 -198.05502 -198.05502 -3.7591105 -4.1287995 -4.1236653 -3.0248667 -198.05502 0 135600 -198.05505 -198.05505 -1.0015708 -0.86787965 -0.59690734 -1.5399253 -198.05505 0 135700 -198.05505 -198.05505 -0.0033527794 0.0082522741 0.008903378 -0.02721399 -198.05505 0 135800 -198.05505 -198.05505 0.084367605 0.076187902 -0.010685509 0.18760042 -198.05505 0 135900 -198.05505 -198.05505 0.10062278 0.3653408 -0.45402512 0.39055267 -198.05505 0 136000 -198.05505 -198.05505 0.16326371 0.22548211 0.16962287 0.094686146 -198.05505 0 136100 -198.05505 -198.05505 0.019926855 0.0039046636 0.020504589 0.035371312 -198.05505 0 136200 -198.05505 -198.05505 0.059283298 0.051328871 0.050883188 0.075637834 -198.05505 0 136300 -198.05505 -198.05505 0.056149428 0.050675253 0.050567848 0.067205184 -198.05505 0 136400 -198.05505 -198.05505 -0.076359392 -0.065560985 -0.065288652 -0.098228539 -198.05505 0 136500 -198.05505 -198.05505 -0.0061511427 -0.0087551758 -0.0084859523 -0.0012123001 -198.05505 0 136600 -198.05505 -198.05505 -0.00053451891 -0.0041372092 -0.0040603409 0.0065939934 -198.05505 0 136635 -198.05505 -198.05505 -0.0067534489 -0.0036822712 -0.0043675544 -0.012210521 -198.05505 0 Loop time of 41.4708 on 1 procs for 1287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.052288226 -198.055050974 -198.055050974 Force two-norm initial, final = 0.589148 5.53544e-05 Force max component initial, final = 0.553049 4.97505e-05 Final line search alpha, max atom move = 1 4.97505e-05 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.8 | 36.8 | 36.8 | 0.0 | 88.74 Neigh | 1.9344 | 1.9344 | 1.9344 | 0.0 | 4.66 Comm | 0.64292 | 0.64292 | 0.64292 | 0.0 | 1.55 Output | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.00 Modify | 0.0029256 | 0.0029256 | 0.0029256 | 0.0 | 0.01 Other | | 2.09 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 198 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 136635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136635 -197.97404 -197.97404 27.202103 -35.742142 -31.260866 148.60932 -197.97404 0 136700 -197.97708 -197.97708 6.0834021 4.852713 16.070606 -2.6731128 -197.97708 0 136800 -197.97716 -197.97716 -4.5281929 -7.2673998 -5.5781149 -0.73906402 -197.97716 0 136900 -197.97724 -197.97724 0.010481874 1.2271431 0.030762148 -1.2264597 -197.97724 0 137000 -197.97724 -197.97724 -3.4666905 -3.5504954 -2.3131605 -4.5364157 -197.97724 0 137100 -197.97725 -197.97725 0.33167813 -0.14120485 0.21132661 0.92491264 -197.97725 0 137200 -197.97725 -197.97725 -0.28683518 -0.17171439 -0.29658048 -0.39221067 -197.97725 0 137300 -197.97725 -197.97725 -0.16184557 -0.10967238 -0.098229538 -0.27763478 -197.97725 0 137400 -197.97725 -197.97725 0.10509572 0.23111746 0.20232938 -0.11815968 -197.97725 0 137500 -197.97725 -197.97725 0.020947116 0.029607633 0.032345504 0.00088821085 -197.97725 0 137600 -197.97725 -197.97725 -0.014104766 -0.01851388 -0.029851892 0.0060514733 -197.97725 0 137700 -197.97725 -197.97725 0.003814739 0.0069591447 0.00067164085 0.0038134314 -197.97725 0 137800 -197.97725 -197.97725 0.0029895085 0.0028416319 0.0020930527 0.004033841 -197.97725 0 137900 -197.97725 -197.97725 -0.0022061912 -0.001927 -0.0022191633 -0.0024724103 -197.97725 0 138000 -197.97725 -197.97725 0.00048311272 -0.00036192662 0.0024932558 -0.00068199098 -197.97725 0 138100 -197.97725 -197.97725 -3.6349826e-05 -5.1283927e-05 -9.1703682e-06 -4.8595182e-05 -197.97725 0 138200 -197.97725 -197.97725 -2.9275178e-07 -1.2257491e-06 5.4360752e-07 -1.9611373e-07 -197.97725 0 138258 -197.97725 -197.97725 -7.3899187e-07 1.2825948e-06 -2.3288366e-06 -1.1707338e-06 -197.97725 0 Loop time of 53.2514 on 1 procs for 1623 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.974041008 -197.977247345 -197.977247345 Force two-norm initial, final = 0.646788 1.74942e-08 Force max component initial, final = 0.605791 9.49491e-09 Final line search alpha, max atom move = 1 9.49491e-09 Iterations, force evaluations = 1623 3244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.901 | 47.901 | 47.901 | 0.0 | 89.95 Neigh | 2.6614 | 2.6614 | 2.6614 | 0.0 | 5.00 Comm | 0.90133 | 0.90133 | 0.90133 | 0.0 | 1.69 Output | 0.00072479 | 0.00072479 | 0.00072479 | 0.0 | 0.00 Modify | 0.024002 | 0.024002 | 0.024002 | 0.0 | 0.05 Other | | 1.763 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 322 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 138258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138258 -197.8944 -197.8944 27.53584 -47.360343 -25.352078 155.31994 -197.8944 0 138300 -197.8974 -197.8974 -3.5857408 -2.0137553 -8.8608118 0.1173446 -197.8974 0 138400 -197.89763 -197.89763 0.72052027 5.7133986 -2.1386445 -1.4131933 -197.89763 0 138500 -197.89773 -197.89773 -0.44006458 -1.4379553 0.069063997 0.048697556 -197.89773 0 138600 -197.89773 -197.89773 0.1149751 0.064961672 0.016954792 0.26300884 -197.89773 0 138700 -197.89773 -197.89773 -0.1285339 -0.20979529 -0.21687977 0.041073363 -197.89773 0 138800 -197.89773 -197.89773 -0.16133238 -0.33071096 -0.33399945 0.18071328 -197.89773 0 138900 -197.89773 -197.89773 -0.080919716 -0.17269509 -0.17118811 0.10112406 -197.89773 0 139000 -197.89773 -197.89773 0.015171724 0.031012722 0.031751979 -0.01724953 -197.89773 0 139100 -197.89773 -197.89773 0.012041299 0.014184459 0.014292251 0.0076471867 -197.89773 0 139200 -197.89773 -197.89773 -0.054826093 -0.084618547 -0.08585027 0.0059905373 -197.89773 0 139300 -197.89773 -197.89773 0.012837598 0.025280558 0.028706234 -0.015473998 -197.89773 0 139400 -197.89773 -197.89773 0.016038861 0.015933738 0.015144355 0.01703849 -197.89773 0 139500 -197.89773 -197.89773 0.0008957696 0.0033708355 0.0022521727 -0.0029356994 -197.89773 0 139600 -197.89773 -197.89773 0.005797664 0.0076340256 0.0038116116 0.0059473548 -197.89773 0 139623 -197.89773 -197.89773 -0.00019307695 -0.00046473949 -0.0011671873 0.001052696 -197.89773 0 Loop time of 44.8848 on 1 procs for 1365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.894398909 -197.897734839 -197.897734839 Force two-norm initial, final = 0.680911 6.85092e-06 Force max component initial, final = 0.63323 4.75988e-06 Final line search alpha, max atom move = 1 4.75988e-06 Iterations, force evaluations = 1365 2730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.286 | 40.286 | 40.286 | 0.0 | 89.75 Neigh | 2.1402 | 2.1402 | 2.1402 | 0.0 | 4.77 Comm | 0.57173 | 0.57173 | 0.57173 | 0.0 | 1.27 Output | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.00 Modify | 0.023608 | 0.023608 | 0.023608 | 0.0 | 0.05 Other | | 1.862 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 262 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139623 -197.81688 -197.81688 26.835428 -51.929507 -20.107779 152.54357 -197.81688 0 139700 -197.8199 -197.8199 0.2060983 -4.2206119 14.808749 -9.9698425 -197.8199 0 139800 -197.82001 -197.82001 -0.34766455 -0.50825673 -7.4471611 6.9124242 -197.82001 0 139900 -197.82003 -197.82003 0.7740807 1.2561163 1.4101178 -0.34399206 -197.82003 0 140000 -197.82004 -197.82004 -0.29757493 -0.27718684 -0.14668772 -0.46885023 -197.82004 0 140100 -197.82004 -197.82004 -0.23996695 -0.0710504 -0.10131466 -0.54753578 -197.82004 0 140200 -197.82004 -197.82004 -0.2427882 -0.11975844 -0.14073835 -0.46786783 -197.82004 0 140300 -197.82004 -197.82004 -0.17249099 -0.12873897 -0.11348685 -0.27524715 -197.82004 0 140400 -197.82004 -197.82004 -0.14296396 -0.21835299 -0.21609613 0.0055572497 -197.82004 0 140500 -197.82004 -197.82004 0.035032595 0.12993222 0.21928466 -0.24411909 -197.82004 0 140600 -197.82004 -197.82004 0.0028520101 0.0027318362 0.0031639767 0.0026602173 -197.82004 0 140700 -197.82004 -197.82004 0.013746913 0.0091544 0.014938104 0.017148234 -197.82004 0 140800 -197.82004 -197.82004 -0.021921375 -0.02079751 -0.039651113 -0.0053155019 -197.82004 0 140900 -197.82004 -197.82004 0.011415615 0.005923807 0.015023011 0.013300028 -197.82004 0 141000 -197.82004 -197.82004 0.0028414929 -0.00046671361 -0.0013407437 0.010331936 -197.82004 0 141068 -197.82004 -197.82004 0.0005459011 0.00035158605 0.00077252292 0.00051359433 -197.82004 0 Loop time of 48.2632 on 1 procs for 1445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.816880766 -197.82004009 -197.82004009 Force two-norm initial, final = 0.672844 4.22532e-06 Force max component initial, final = 0.622083 3.15112e-06 Final line search alpha, max atom move = 1 3.15112e-06 Iterations, force evaluations = 1445 2890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.186 | 42.186 | 42.186 | 0.0 | 87.41 Neigh | 3.4818 | 3.4818 | 3.4818 | 0.0 | 7.21 Comm | 0.83367 | 0.83367 | 0.83367 | 0.0 | 1.73 Output | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.00 Modify | 0.0030954 | 0.0030954 | 0.0030954 | 0.0 | 0.01 Other | | 1.758 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 353 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 141068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141068 -197.74427 -197.74427 25.371346 -52.943546 -15.628372 144.68596 -197.74427 0 141100 -197.74656 -197.74656 6.9497296 11.83649 6.0792007 2.9334976 -197.74656 0 141200 -197.74696 -197.74696 -0.81371825 -5.3011955 -3.0164258 5.8764666 -197.74696 0 141300 -197.74702 -197.74702 -0.0014529063 0.17036852 0.81305799 -0.98778523 -197.74702 0 141400 -197.74704 -197.74704 -0.50602796 0.070104135 0.16627943 -1.7544675 -197.74704 0 141500 -197.74705 -197.74705 -0.18426923 0.10669218 0.090738803 -0.75023866 -197.74705 0 141600 -197.74705 -197.74705 -0.015073256 -0.062854081 -0.062846374 0.080480687 -197.74705 0 141700 -197.74705 -197.74705 0.023240997 0.03600394 0.035697631 -0.0019785799 -197.74705 0 141800 -197.74705 -197.74705 0.029872458 0.00773732 0.047224564 0.034655491 -197.74705 0 141900 -197.74705 -197.74705 0.0035269136 0.0028334079 0.0017238912 0.0060234417 -197.74705 0 142000 -197.74705 -197.74705 0.0011816562 0.003275534 0.0012055569 -0.00093612223 -197.74705 0 142100 -197.74705 -197.74705 0.002021708 0.0023148548 0.00065646803 0.0030938011 -197.74705 0 142200 -197.74705 -197.74705 -3.2529568e-05 1.6530226e-06 2.6627127e-07 -9.9507997e-05 -197.74705 0 142300 -197.74705 -197.74705 -1.14884e-07 -9.4432131e-08 -1.422668e-07 -1.0795307e-07 -197.74705 0 142400 -197.74705 -197.74705 -1.976744e-10 -4.7916863e-09 5.4826627e-09 -1.2839995e-09 -197.74705 0 142500 -197.74705 -197.74705 -1.649798e-09 8.3054615e-10 -2.8215407e-09 -2.9583995e-09 -197.74705 0 142562 -197.74705 -197.74705 -6.065312e-10 -1.5165681e-09 -1.2857346e-09 9.8270913e-10 -197.74705 0 Loop time of 50.3557 on 1 procs for 1494 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.744265334 -197.747048661 -197.747048661 Force two-norm initial, final = 0.641547 9.22483e-12 Force max component initial, final = 0.590196 6.18956e-12 Final line search alpha, max atom move = 1 6.18956e-12 Iterations, force evaluations = 1494 2988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.68 | 43.68 | 43.68 | 0.0 | 86.74 Neigh | 3.8437 | 3.8437 | 3.8437 | 0.0 | 7.63 Comm | 0.95835 | 0.95835 | 0.95835 | 0.0 | 1.90 Output | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.00 Modify | 0.023771 | 0.023771 | 0.023771 | 0.0 | 0.05 Other | | 1.85 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 421 Dangerous builds = 340 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142562 -197.67889 -197.67889 22.99571 -50.967787 -11.542997 131.49792 -197.67889 0 142600 -197.6809 -197.6809 -0.26364404 -15.094708 15.497735 -1.1939587 -197.6809 0 142700 -197.68112 -197.68112 -2.8163462 -3.7353377 -5.1960996 0.4823986 -197.68112 0 142800 -197.68114 -197.68114 0.61187847 0.97699615 0.86940733 -0.010768086 -197.68114 0 142900 -197.68115 -197.68115 0.2140974 0.16267796 0.19857222 0.28104203 -197.68115 0 143000 -197.68115 -197.68115 -0.05250748 -0.037831579 -0.079739948 -0.039950913 -197.68115 0 143100 -197.68115 -197.68115 -0.050064947 -0.082320513 -0.10869385 0.040819524 -197.68115 0 143200 -197.68115 -197.68115 -0.015091515 -0.01525568 -0.023248477 -0.0067703901 -197.68115 0 143300 -197.68115 -197.68115 -0.0004016608 -0.00056705504 -0.0032977009 0.0026597736 -197.68115 0 143400 -197.68115 -197.68115 1.9502093e-05 -5.9735204e-05 4.8692644e-06 0.00011337222 -197.68115 0 143452 -197.68115 -197.68115 -8.4424606e-07 -6.7326457e-06 1.549018e-06 2.6508895e-06 -197.68115 0 Loop time of 30.3006 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.678887907 -197.681146778 -197.681146778 Force two-norm initial, final = 0.586165 3.94725e-08 Force max component initial, final = 0.536546 2.74845e-08 Final line search alpha, max atom move = 1 2.74845e-08 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.086 | 26.086 | 26.086 | 0.0 | 86.09 Neigh | 2.1209 | 2.1209 | 2.1209 | 0.0 | 7.00 Comm | 0.72336 | 0.72336 | 0.72336 | 0.0 | 2.39 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.0020132 | 0.0020132 | 0.0020132 | 0.0 | 0.01 Other | | 1.368 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 274 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 143452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143452 -197.62243 -197.62243 20.461974 -45.241892 -8.844118 115.47193 -197.62243 0 143500 -197.62395 -197.62395 -3.6686503 -4.6778556 -8.0503497 1.7222545 -197.62395 0 143600 -197.62409 -197.62409 -1.8168779 -3.4097351 -3.7342082 1.6933097 -197.62409 0 143700 -197.62412 -197.62412 -0.49850608 0.1420664 0.11763347 -1.7552181 -197.62412 0 143800 -197.62412 -197.62412 0.088824829 0.066707607 0.097641168 0.10212571 -197.62412 0 143900 -197.62412 -197.62412 -0.016845366 -0.051405014 -0.0436246 0.044493516 -197.62412 0 144000 -197.62412 -197.62412 -0.0095686198 -0.014850781 -0.014861947 0.0010068682 -197.62412 0 144100 -197.62412 -197.62412 0.019568559 0.019985779 -0.014559137 0.053279036 -197.62412 0 144200 -197.62412 -197.62412 0.0040841409 0.0083500668 0.0039445515 -4.2195501e-05 -197.62412 0 144300 -197.62412 -197.62412 -0.0065201015 -0.0067285247 -0.012199494 -0.00063228607 -197.62412 0 144400 -197.62412 -197.62412 -0.0090398653 -0.015809947 -0.0090435216 -0.0022661275 -197.62412 0 144500 -197.62412 -197.62412 -0.014121678 -0.017304934 -0.017832251 -0.0072278496 -197.62412 0 144538 -197.62412 -197.62412 0.0016661258 -0.0030066411 0.0019189146 0.006086104 -197.62412 0 Loop time of 36.6169 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 = -197.622430734 -197.624124964 -197.624124964 Force two-norm initial, final = 0.514927 3.44661e-05 Force max component initial, final = 0.471277 2.4836e-05 Final line search alpha, max atom move = 1 2.4836e-05 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.147 | 32.147 | 32.147 | 0.0 | 87.79 Neigh | 2.6845 | 2.6845 | 2.6845 | 0.0 | 7.33 Comm | 0.6351 | 0.6351 | 0.6351 | 0.0 | 1.73 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.022814 | 0.022814 | 0.022814 | 0.0 | 0.06 Other | | 1.127 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 302 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144538 -197.57624 -197.57624 17.601713 -36.633131 -5.5415497 94.979819 -197.57624 0 144600 -197.57732 -197.57732 1.2150113 -0.30319005 7.1453757 -3.1971517 -197.57732 0 144700 -197.57735 -197.57735 0.32725421 1.0855513 1.2579067 -1.3616954 -197.57735 0 144800 -197.57737 -197.57737 -1.5885415 -2.1068326 -2.0024946 -0.65629729 -197.57737 0 144900 -197.57737 -197.57737 -0.05860101 -0.044119614 -0.046217187 -0.085466228 -197.57737 0 145000 -197.57737 -197.57737 -0.0061688794 0.0084148284 0.0071750706 -0.034096537 -197.57737 0 145100 -197.57737 -197.57737 -0.050685618 -0.013849726 -0.01612318 -0.12208395 -197.57737 0 145200 -197.57737 -197.57737 -0.016224334 -0.0074721836 0.0061306559 -0.047331475 -197.57737 0 145300 -197.57737 -197.57737 0.00015574715 5.7157163e-05 0.0005596055 -0.00014952123 -197.57737 0 145400 -197.57737 -197.57737 -5.8900605e-06 -2.0669908e-05 6.7066692e-06 -3.706943e-06 -197.57737 0 145500 -197.57737 -197.57737 1.4421863e-08 1.329017e-08 1.5837211e-08 1.4138207e-08 -197.57737 0 145555 -197.57737 -197.57737 2.2825133e-09 4.3618972e-09 -2.6238665e-09 5.1095092e-09 -197.57737 0 Loop time of 34.5298 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.576241296 -197.577374294 -197.577374294 Force two-norm initial, final = 0.422306 3.24751e-11 Force max component initial, final = 0.387731 2.08563e-11 Final line search alpha, max atom move = 1 2.08563e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.586 | 30.586 | 30.586 | 0.0 | 88.58 Neigh | 2.1875 | 2.1875 | 2.1875 | 0.0 | 6.34 Comm | 0.6477 | 0.6477 | 0.6477 | 0.0 | 1.88 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.0025733 | 0.0025733 | 0.0025733 | 0.0 | 0.01 Other | | 1.106 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 301 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145555 -197.54127 -197.54127 12.273253 -30.223145 -4.9341737 71.977077 -197.54127 0 145600 -197.54188 -197.54188 3.9420397 1.2307343 9.0736449 1.5217399 -197.54188 0 145700 -197.54191 -197.54191 0.31942221 -0.068640239 -0.049263575 1.0761704 -197.54191 0 145800 -197.54192 -197.54192 -0.71653042 -0.48993503 -0.52984717 -1.1298091 -197.54192 0 145900 -197.54192 -197.54192 0.18939743 -0.1548891 0.14962366 0.57345773 -197.54192 0 146000 -197.54192 -197.54192 -0.08084679 0.0065558763 -0.064423661 -0.18467259 -197.54192 0 146100 -197.54192 -197.54192 -0.0016913279 -0.01953199 0.0046249017 0.0098331048 -197.54192 0 146200 -197.54192 -197.54192 -0.0033356569 -0.00062847474 0.0022553779 -0.011633874 -197.54192 0 146300 -197.54192 -197.54192 -0.0060726318 -0.0017024427 -0.00728144 -0.0092340129 -197.54192 0 146400 -197.54192 -197.54192 -0.00029273456 -5.1996866e-05 0.00045762378 -0.0012838306 -197.54192 0 146500 -197.54192 -197.54192 -0.00034271283 -0.00035623527 -0.00025895703 -0.00041294619 -197.54192 0 146600 -197.54192 -197.54192 -0.00019838016 -0.00018682133 -0.00042102148 1.2702338e-05 -197.54192 0 146700 -197.54192 -197.54192 1.5587403e-06 -9.7644119e-06 1.1947724e-05 2.4929089e-06 -197.54192 0 146800 -197.54192 -197.54192 -4.8645632e-08 1.2742263e-07 -8.0060294e-08 -1.9329923e-07 -197.54192 0 146900 -197.54192 -197.54192 -2.2733087e-08 8.1332638e-09 -2.9287725e-08 -4.7044799e-08 -197.54192 0 147000 -197.54192 -197.54192 -4.3838772e-09 -1.134317e-08 -4.2627153e-09 2.4542537e-09 -197.54192 0 147083 -197.54192 -197.54192 -1.2994885e-09 -4.6117705e-10 -2.2109302e-09 -1.2263583e-09 -197.54192 0 Loop time of 49.4425 on 1 procs for 1528 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.541269603 -197.541917994 -197.541917994 Force two-norm initial, final = 0.323925 1.0851e-11 Force max component initial, final = 0.293885 9.0282e-12 Final line search alpha, max atom move = 1 9.0282e-12 Iterations, force evaluations = 1528 3054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.51 | 44.51 | 44.51 | 0.0 | 90.02 Neigh | 1.6223 | 1.6223 | 1.6223 | 0.0 | 3.28 Comm | 1.1801 | 1.1801 | 1.1801 | 0.0 | 2.39 Output | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.00 Modify | 0.0242 | 0.0242 | 0.0242 | 0.0 | 0.05 Other | | 2.106 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 198 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 : 147083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147083 -197.51815 -197.51815 8.4419541 -19.620236 -2.5936372 47.539736 -197.51815 0 147100 -197.5184 -197.5184 0.60644201 7.2508173 -12.630267 7.1987759 -197.5184 0 147200 -197.51844 -197.51844 -1.0376318 -1.3888633 -1.4180212 -0.30601096 -197.51844 0 147300 -197.51844 -197.51844 0.66015903 0.7425011 0.66767283 0.57030316 -197.51844 0 147400 -197.51844 -197.51844 -0.050573592 -0.091342132 -0.055403665 -0.004974978 -197.51844 0 147500 -197.51844 -197.51844 0.011337512 -0.018504764 -0.012411325 0.064928627 -197.51844 0 147600 -197.51844 -197.51844 0.082340378 0.10685935 0.072161781 0.068000003 -197.51844 0 147700 -197.51844 -197.51844 -0.0027696453 -0.01298409 -0.0068651577 0.011540312 -197.51844 0 147800 -197.51844 -197.51844 0.00064495039 -3.6678885e-05 0.00043908791 0.0015324421 -197.51844 0 147900 -197.51844 -197.51844 0.0012034459 0.0035455237 0.0033242304 -0.0032594165 -197.51844 0 148000 -197.51844 -197.51844 0.00025756187 0.00074509073 -0.00052733112 0.00055492599 -197.51844 0 148100 -197.51844 -197.51844 0.00030778985 -0.00019449759 0.00043121075 0.0006866564 -197.51844 0 148200 -197.51844 -197.51844 1.087842e-06 -1.0263817e-06 1.4595363e-05 -1.0305456e-05 -197.51844 0 148215 -197.51844 -197.51844 -1.9238847e-05 -1.1321297e-05 -1.2273238e-05 -3.4122005e-05 -197.51844 0 Loop time of 36.4687 on 1 procs for 1132 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.51815428 -197.51844485 -197.51844485 Force two-norm initial, final = 0.213329 1.80974e-07 Force max component initial, final = 0.194134 1.39335e-07 Final line search alpha, max atom move = 1 1.39335e-07 Iterations, force evaluations = 1132 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.162 | 33.162 | 33.162 | 0.0 | 90.93 Neigh | 0.90493 | 0.90493 | 0.90493 | 0.0 | 2.48 Comm | 0.69906 | 0.69906 | 0.69906 | 0.0 | 1.92 Output | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.00 Modify | 0.023172 | 0.023172 | 0.023172 | 0.0 | 0.06 Other | | 1.679 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 123 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148215 -197.50728 -197.50728 3.7102141 -10.096848 -0.62813475 21.855625 -197.50728 0 148300 -197.50735 -197.50735 -0.89185131 -0.499966 -0.011635651 -2.1639523 -197.50735 0 148400 -197.50735 -197.50735 0.11094207 -0.032665574 -0.049572457 0.41506423 -197.50735 0 148500 -197.50735 -197.50735 0.027535428 -0.18441769 -0.1836263 0.45065027 -197.50735 0 148600 -197.50735 -197.50735 -0.35706473 -0.29521161 -0.37484676 -0.40113581 -197.50735 0 148700 -197.50735 -197.50735 0.019138546 0.027526239 0.015135143 0.014754255 -197.50735 0 148800 -197.50735 -197.50735 0.010585288 -0.0077365198 0.014235038 0.025257344 -197.50735 0 148900 -197.50735 -197.50735 -0.00023795844 -0.00038568681 -0.00049994684 0.00017175832 -197.50735 0 148979 -197.50735 -197.50735 4.8337755e-07 1.4306638e-07 -1.837476e-07 1.4908139e-06 -197.50735 0 Loop time of 24.2575 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.507279802 -197.507349472 -197.507349472 Force two-norm initial, final = 0.0999253 4.0478e-08 Force max component initial, final = 0.089259 8.64756e-09 Final line search alpha, max atom move = 0.5 4.32378e-09 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.449 | 22.449 | 22.449 | 0.0 | 92.55 Neigh | 0.43996 | 0.43996 | 0.43996 | 0.0 | 1.81 Comm | 0.32869 | 0.32869 | 0.32869 | 0.0 | 1.35 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.022227 | 0.022227 | 0.022227 | 0.0 | 0.09 Other | | 1.017 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148979 -197.50875 -197.50875 0.25523728 1.3511976 1.0966614 -1.6821471 -197.50875 0 149000 -197.50875 -197.50875 -0.91800068 -0.98792016 -0.38052873 -1.3855532 -197.50875 0 149100 -197.50875 -197.50875 -0.00033074904 0.029004986 0.022120117 -0.05211735 -197.50875 0 149200 -197.50876 -197.50876 0.11430144 0.17625855 0.18197768 -0.015331917 -197.50876 0 149300 -197.50876 -197.50876 -0.042503001 0.028479261 0.044592263 -0.20058053 -197.50876 0 149314 -197.50876 -197.50876 0.0032021472 0.011457169 0.0097911628 -0.01164189 -197.50876 0 Loop time of 10.4894 on 1 procs for 335 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.508749102 -197.50875518 -197.50875518 Force two-norm initial, final = 0.0113004 9.73811e-05 Force max component initial, final = 0.00687024 4.75482e-05 Final line search alpha, max atom move = 1 4.75482e-05 Iterations, force evaluations = 335 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6894 | 9.6894 | 9.6894 | 0.0 | 92.37 Neigh | 0.069809 | 0.069809 | 0.069809 | 0.0 | 0.67 Comm | 0.2868 | 0.2868 | 0.2868 | 0.0 | 2.73 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.01 Other | | 0.4423 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 149314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149314 -197.52252 -197.52252 -6.1657568 10.524659 0.46386114 -29.485791 -197.52252 0 149400 -197.52262 -197.52262 -0.25467171 -0.60711802 -0.37635855 0.21946143 -197.52262 0 149500 -197.52263 -197.52263 0.071125208 0.05251953 0.17830692 -0.017450827 -197.52263 0 149600 -197.52263 -197.52263 0.011702075 0.077562819 0.075040742 -0.11749734 -197.52263 0 149700 -197.52263 -197.52263 0.094893191 0.074808061 0.17064319 0.039228323 -197.52263 0 149800 -197.52263 -197.52263 -0.0055682132 -0.041842663 -0.0051091345 0.030247158 -197.52263 0 149900 -197.52263 -197.52263 -0.0054168096 0.014430541 -0.013857889 -0.016823081 -197.52263 0 150000 -197.52263 -197.52263 -0.00042569458 0.0018292616 0.012146203 -0.015252548 -197.52263 0 150100 -197.52263 -197.52263 0.0010288089 0.0012154719 0.00069974231 0.0011712126 -197.52263 0 150200 -197.52263 -197.52263 -5.9665653e-05 7.2570555e-05 -3.0720346e-06 -0.00024849548 -197.52263 0 150300 -197.52263 -197.52263 -0.00011118254 -0.00013823236 -0.00012923014 -6.6085108e-05 -197.52263 0 150371 -197.52263 -197.52263 -2.0455865e-08 -3.0863355e-07 -3.6890603e-07 6.1617198e-07 -197.52263 0 Loop time of 33.7118 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.522521901 -197.522630318 -197.522630318 Force two-norm initial, final = 0.129671 4.78023e-08 Force max component initial, final = 0.120426 1.38727e-08 Final line search alpha, max atom move = 0.5 6.93636e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.013 | 31.013 | 31.013 | 0.0 | 91.99 Neigh | 0.91842 | 0.91842 | 0.91842 | 0.0 | 2.72 Comm | 0.38932 | 0.38932 | 0.38932 | 0.0 | 1.15 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.022983 | 0.022983 | 0.022983 | 0.0 | 0.07 Other | | 1.368 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 150371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150371 -197.5484 -197.5484 -8.8993906 22.270358 2.4292034 -51.397733 -197.5484 0 150400 -197.54871 -197.54871 0.30312408 1.0850435 -0.17982378 0.0041525316 -197.54871 0 150500 -197.54874 -197.54874 1.6247196 2.113129 1.4641607 1.2968693 -197.54874 0 150600 -197.54874 -197.54874 -0.70233921 -0.27404659 -1.5239645 -0.30900654 -197.54874 0 150700 -197.54874 -197.54874 0.056407654 0.065523049 0.089747063 0.013952851 -197.54874 0 150800 -197.54874 -197.54874 0.0049038482 0.0057706454 -0.040421602 0.049362502 -197.54874 0 150900 -197.54874 -197.54874 0.0056645806 0.0033596596 0.013646951 -1.2868568e-05 -197.54874 0 151000 -197.54874 -197.54874 -0.001331753 -0.0054805182 0.011659327 -0.010174068 -197.54874 0 151100 -197.54874 -197.54874 0.00052233314 0.00014649042 0.00038354987 0.0010369591 -197.54874 0 151200 -197.54874 -197.54874 0.00017833509 0.0001946148 0.00011470243 0.00022568803 -197.54874 0 151223 -197.54874 -197.54874 -1.4265785e-06 -1.3591571e-05 1.228853e-05 -2.9766947e-06 -197.54874 0 Loop time of 27.1885 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 = -197.548396246 -197.548744385 -197.548744385 Force two-norm initial, final = 0.232263 7.60297e-08 Force max component initial, final = 0.209905 5.54961e-08 Final line search alpha, max atom move = 1 5.54961e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.888 | 24.888 | 24.888 | 0.0 | 91.54 Neigh | 0.88908 | 0.88908 | 0.88908 | 0.0 | 3.27 Comm | 0.33094 | 0.33094 | 0.33094 | 0.0 | 1.22 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0022712 | 0.0022712 | 0.0022712 | 0.0 | 0.01 Other | | 1.078 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 151223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151223 -197.58589 -197.58589 -13.134142 30.587537 4.9083074 -74.898271 -197.58589 0 151300 -197.58659 -197.58659 0.5060337 -0.30841702 -2.3655385 4.1920567 -197.58659 0 151400 -197.58661 -197.58661 1.6734051 -0.95807274 1.8413869 4.136901 -197.58661 0 151500 -197.58662 -197.58662 0.048646657 -0.053344836 -0.034994779 0.23427959 -197.58662 0 151600 -197.58662 -197.58662 0.055597422 0.080680219 0.012965174 0.073146873 -197.58662 0 151700 -197.58662 -197.58662 0.012715763 0.02565877 0.016282721 -0.003794203 -197.58662 0 151800 -197.58662 -197.58662 0.0013249798 0.003439953 0.002235782 -0.0017007957 -197.58662 0 151900 -197.58662 -197.58662 0.0012262917 -0.00013746644 0.0017488418 0.0020674998 -197.58662 0 152000 -197.58662 -197.58662 -0.00026956637 -0.00036039324 -0.00052190004 7.3594158e-05 -197.58662 0 152100 -197.58662 -197.58662 -5.802564e-07 -6.8545787e-07 -5.7553486e-07 -4.7977647e-07 -197.58662 0 152200 -197.58662 -197.58662 6.6653258e-09 -8.8177257e-09 -4.0364436e-09 3.2850147e-08 -197.58662 0 152300 -197.58662 -197.58662 -7.8239723e-10 -5.453716e-11 -1.2238728e-09 -1.0687817e-09 -197.58662 0 152345 -197.58662 -197.58662 -7.2816264e-10 -9.3835311e-10 -5.4830992e-10 -6.9782489e-10 -197.58662 0 Loop time of 36.7654 on 1 procs for 1122 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.585890796 -197.586620062 -197.586620062 Force two-norm initial, final = 0.335664 6.3631e-12 Force max component initial, final = 0.305847 3.83069e-12 Final line search alpha, max atom move = 1 3.83069e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.08 | 33.08 | 33.08 | 0.0 | 89.97 Neigh | 1.8438 | 1.8438 | 1.8438 | 0.0 | 5.02 Comm | 0.54278 | 0.54278 | 0.54278 | 0.0 | 1.48 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.0029962 | 0.0029962 | 0.0029962 | 0.0 | 0.01 Other | | 1.296 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 191 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 : 152345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152345 -197.63442 -197.63442 -18.115293 35.740037 5.7243686 -95.810285 -197.63442 0 152400 -197.63554 -197.63554 1.7807155 4.9933686 -4.3241331 4.6729109 -197.63554 0 152500 -197.63561 -197.63561 -4.0599924 -2.3755028 -5.0512826 -4.7531917 -197.63561 0 152600 -197.63563 -197.63563 -1.641019 -4.3791041 -0.25376267 -0.29019027 -197.63563 0 152700 -197.63563 -197.63563 0.26247955 -0.20612873 0.10872183 0.88484553 -197.63563 0 152800 -197.63563 -197.63563 0.11810881 0.13506104 0.36753897 -0.14827359 -197.63563 0 152900 -197.63563 -197.63563 -0.038582002 -0.11757667 -0.026378315 0.028208979 -197.63563 0 153000 -197.63563 -197.63563 -0.012700204 0.0054317557 0.0025413573 -0.046073724 -197.63563 0 153100 -197.63563 -197.63563 -0.0050480838 -0.021040841 0.0067513977 -0.00085480769 -197.63563 0 153200 -197.63563 -197.63563 -1.9943067e-06 3.7007997e-05 -4.2681418e-05 -3.0949854e-07 -197.63563 0 153300 -197.63563 -197.63563 -6.417105e-08 -2.344304e-07 2.4998233e-07 -2.0806509e-07 -197.63563 0 153400 -197.63563 -197.63563 -1.6914495e-08 4.4971973e-08 -1.8664563e-08 -7.7050893e-08 -197.63563 0 153500 -197.63563 -197.63563 8.1903495e-10 5.5348814e-10 5.8608437e-10 1.3175323e-09 -197.63563 0 153519 -197.63563 -197.63563 -2.8064078e-09 5.1900868e-10 -4.7635187e-09 -4.1747133e-09 -197.63563 0 Loop time of 38.7667 on 1 procs for 1174 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.634417482 -197.635630451 -197.635630451 Force two-norm initial, final = 0.424278 2.61465e-11 Force max component initial, final = 0.391181 1.94459e-11 Final line search alpha, max atom move = 1 1.94459e-11 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.453 | 34.453 | 34.453 | 0.0 | 88.87 Neigh | 1.8887 | 1.8887 | 1.8887 | 0.0 | 4.87 Comm | 0.78708 | 0.78708 | 0.78708 | 0.0 | 2.03 Output | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.00 Modify | 0.003221 | 0.003221 | 0.003221 | 0.0 | 0.01 Other | | 1.634 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 226 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153519 -197.69293 -197.69293 -20.071971 44.320827 9.0129035 -113.54964 -197.69293 0 153600 -197.69458 -197.69458 -1.180464 4.0776495 1.886961 -9.5060024 -197.69458 0 153700 -197.69465 -197.69465 -0.8162263 0.56220352 -2.6835849 -0.32729754 -197.69465 0 153800 -197.69467 -197.69467 0.34752778 1.0441866 0.41339131 -0.41499456 -197.69467 0 153900 -197.69467 -197.69467 0.01025121 0.058382324 0.11794765 -0.14557635 -197.69467 0 154000 -197.69467 -197.69467 -0.39783638 -0.50718525 -0.47291161 -0.21341228 -197.69467 0 154100 -197.69467 -197.69467 0.099856334 0.41644819 0.47137423 -0.58825341 -197.69467 0 154200 -197.69468 -197.69468 -0.010628808 -0.014666738 -0.0085669922 -0.0086526937 -197.69468 0 154300 -197.69468 -197.69468 0.0067250979 0.009123865 0.013812409 -0.0027609804 -197.69468 0 154400 -197.69468 -197.69468 0.0084401972 0.0034448173 0.02793938 -0.0060636054 -197.69468 0 154500 -197.69468 -197.69468 0.0011399026 -0.002315553 0.0045912359 0.0011440248 -197.69468 0 154600 -197.69468 -197.69468 -0.022353993 -0.021759961 -0.019767072 -0.025534945 -197.69468 0 154700 -197.69468 -197.69468 0.0003919113 0.00019480714 0.00017674892 0.00080417783 -197.69468 0 154800 -197.69468 -197.69468 0.00049194605 0.0010969641 0.00097583851 -0.00059696445 -197.69468 0 154900 -197.69468 -197.69468 -0.00025599744 -0.00025040433 -0.00022998401 -0.00028760397 -197.69468 0 154955 -197.69468 -197.69468 -1.609047e-08 -3.493366e-06 3.586086e-06 -1.4099139e-07 -197.69468 0 Loop time of 47.4291 on 1 procs for 1436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.692930037 -197.694675098 -197.694675098 Force two-norm initial, final = 0.506206 1.5294e-07 Force max component initial, final = 0.463513 3.19973e-08 Final line search alpha, max atom move = 0.5 1.59986e-08 Iterations, force evaluations = 1436 2871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.027 | 42.027 | 42.027 | 0.0 | 88.61 Neigh | 2.3717 | 2.3717 | 2.3717 | 0.0 | 5.00 Comm | 1.0152 | 1.0152 | 1.0152 | 0.0 | 2.14 Output | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.00 Modify | 0.0035887 | 0.0035887 | 0.0035887 | 0.0 | 0.01 Other | | 2.011 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 278 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154955 -197.75998 -197.75998 -23.194763 47.079287 11.500699 -128.16428 -197.75998 0 155000 -197.76205 -197.76205 -7.7394546 -12.544728 -3.5549356 -7.1187004 -197.76205 0 155100 -197.7622 -197.7622 -3.5837556 -4.2566741 -6.8731267 0.37853396 -197.7622 0 155200 -197.76225 -197.76225 0.62047866 1.5114234 -1.4833506 1.8333631 -197.76225 0 155300 -197.76226 -197.76226 0.18834401 0.39365101 0.40428887 -0.23290784 -197.76226 0 155400 -197.76226 -197.76226 0.086846276 -0.13487888 -0.15585157 0.55126928 -197.76226 0 155500 -197.76226 -197.76226 0.0568267 -0.044812351 -0.042339304 0.25763176 -197.76226 0 155600 -197.76226 -197.76226 0.0050367619 0.011381274 0.014858065 -0.011129053 -197.76226 0 155700 -197.76226 -197.76226 -0.017702328 -0.011396844 -0.031167957 -0.010542182 -197.76226 0 155800 -197.76226 -197.76226 -4.7815026e-05 -0.00074151397 0.0035078932 -0.0029098243 -197.76226 0 155900 -197.76226 -197.76226 6.6377606e-05 -0.0021428476 0.0019807887 0.00036119175 -197.76226 0 156000 -197.76226 -197.76226 -0.00087777371 0.0010189312 -0.0056669843 0.002014732 -197.76226 0 156061 -197.76226 -197.76226 -9.7797147e-06 -9.1410328e-06 -8.1349399e-06 -1.2063171e-05 -197.76226 0 Loop time of 36.9712 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.759978402 -197.762260385 -197.762260385 Force two-norm initial, final = 0.567588 1.80353e-07 Force max component initial, final = 0.523049 4.92392e-08 Final line search alpha, max atom move = 0.5 2.46196e-08 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.366 | 32.366 | 32.366 | 0.0 | 87.54 Neigh | 2.3141 | 2.3141 | 2.3141 | 0.0 | 6.26 Comm | 0.60925 | 0.60925 | 0.60925 | 0.0 | 1.65 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.00 Modify | 0.0025778 | 0.0025778 | 0.0025778 | 0.0 | 0.01 Other | | 1.678 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 268 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156061 -197.83369 -197.83369 -24.589362 48.781601 15.822032 -138.37172 -197.83369 0 156100 -197.83617 -197.83617 0.09673762 -1.3797242 5.1809265 -3.5109895 -197.83617 0 156200 -197.83641 -197.83641 -4.0247315 -3.5589768 -1.0399161 -7.4753017 -197.83641 0 156300 -197.83643 -197.83643 1.9688948 3.5942316 3.9480967 -1.6356437 -197.83643 0 156400 -197.83643 -197.83643 0.11987954 0.20914249 0.2253197 -0.074823573 -197.83643 0 156500 -197.83643 -197.83643 -0.07237079 -0.097784186 -0.097595691 -0.021732493 -197.83643 0 156600 -197.83644 -197.83644 -0.085485457 -0.15557086 -0.15626114 0.055375629 -197.83644 0 156700 -197.83644 -197.83644 -0.08212878 -0.14922184 -0.14992709 0.052762592 -197.83644 0 156800 -197.83644 -197.83644 0.057227857 0.0570617 0.11955962 -0.0049377468 -197.83644 0 156900 -197.83644 -197.83644 -0.014173392 -0.052287146 -0.00083918625 0.010606156 -197.83644 0 157000 -197.83644 -197.83644 -0.00066781202 -0.021702537 0.002073155 0.017625946 -197.83644 0 157100 -197.83644 -197.83644 0.0056422699 0.0033637232 0.001655365 0.011907721 -197.83644 0 157196 -197.83644 -197.83644 0.0059476519 0.0053282207 0.0079481166 0.0045666184 -197.83644 0 Loop time of 37.2744 on 1 procs for 1135 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.833687329 -197.836435474 -197.836435474 Force two-norm initial, final = 0.611329 5.70403e-05 Force max component initial, final = 0.564559 3.24215e-05 Final line search alpha, max atom move = 1 3.24215e-05 Iterations, force evaluations = 1135 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.523 | 33.523 | 33.523 | 0.0 | 89.94 Neigh | 1.9486 | 1.9486 | 1.9486 | 0.0 | 5.23 Comm | 0.54127 | 0.54127 | 0.54127 | 0.0 | 1.45 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.022871 | 0.022871 | 0.022871 | 0.0 | 0.06 Other | | 1.238 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 232 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157196 -197.91163 -197.91163 -25.629266 46.703502 20.06496 -143.65626 -197.91163 0 157200 -197.91334 -197.91334 85.836957 45.508329 141.08613 70.916413 -197.91334 0 157300 -197.91457 -197.91457 2.2090274 -1.7197155 3.9144261 4.4323715 -197.91457 0 157400 -197.91467 -197.91467 -0.35001344 -0.63997273 0.4441413 -0.85420889 -197.91467 0 157500 -197.91468 -197.91468 0.67767383 0.48999053 1.0859944 0.45703655 -197.91468 0 157600 -197.91468 -197.91468 -0.32356599 -0.25435073 -0.30323924 -0.41310801 -197.91468 0 157700 -197.91468 -197.91468 -0.26166861 -0.42621214 -0.35407643 -0.0047172543 -197.91468 0 157800 -197.91468 -197.91468 -0.13258042 -0.22025598 -0.26489775 0.087412478 -197.91468 0 157900 -197.91468 -197.91468 -0.031578119 -0.028955018 -0.027268464 -0.038510874 -197.91468 0 158000 -197.91468 -197.91468 0.15372025 0.10102758 0.072698152 0.28743502 -197.91468 0 158100 -197.91468 -197.91468 0.10455986 0.038558156 0.074211711 0.20090973 -197.91468 0 158200 -197.91468 -197.91468 0.00440694 -3.1848037e-05 0.00088658973 0.012366078 -197.91468 0 158300 -197.91468 -197.91468 -0.0040880449 0.001286167 0.0011908703 -0.014741172 -197.91468 0 158400 -197.91468 -197.91468 6.8271495e-05 0.00070742579 0.0022494702 -0.0027520815 -197.91468 0 158500 -197.91468 -197.91468 0.0025859406 0.0037161182 -0.0054627211 0.0095044248 -197.91468 0 158600 -197.91468 -197.91468 0.0016523457 0.0028358512 0.0034889107 -0.0013677247 -197.91468 0 158700 -197.91468 -197.91468 0.0037289532 0.014695122 -0.004402866 0.0008946031 -197.91468 0 158800 -197.91468 -197.91468 -0.00096096005 0.0038022567 -0.0046533014 -0.0020318354 -197.91468 0 158874 -197.91468 -197.91468 0.0055941156 -0.00077752159 0.007557835 0.010002033 -197.91468 0 Loop time of 53.7085 on 1 procs for 1678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.911628605 -197.9146773 -197.9146773 Force two-norm initial, final = 0.631402 5.45295e-05 Force max component initial, final = 0.585963 4.08072e-05 Final line search alpha, max atom move = 1 4.08072e-05 Iterations, force evaluations = 1678 3356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.261 | 49.261 | 49.261 | 0.0 | 91.72 Neigh | 1.1638 | 1.1638 | 1.1638 | 0.0 | 2.17 Comm | 1.0333 | 1.0333 | 1.0333 | 0.0 | 1.92 Output | 0.041386 | 0.041386 | 0.041386 | 0.0 | 0.08 Modify | 0.0041509 | 0.0041509 | 0.0041509 | 0.0 | 0.01 Other | | 2.205 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 166 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 : 158874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158874 -197.99077 -197.99077 -25.179755 41.056723 27.247505 -143.84349 -197.99077 0 158900 -197.99335 -197.99335 -6.2105741 -11.360209 -1.1153999 -6.1561138 -197.99335 0 159000 -197.99384 -197.99384 -0.0029710598 1.4208697 -1.799237 0.36945418 -197.99384 0 159100 -197.99391 -197.99391 -1.1091759 0.75366268 -0.89164279 -3.1895476 -197.99391 0 159200 -197.99393 -197.99393 0.27213942 0.54460044 0.51843254 -0.24661471 -197.99393 0 159300 -197.99393 -197.99393 0.067688636 0.11915708 0.15445917 -0.070550334 -197.99393 0 159400 -197.99393 -197.99393 0.094305488 0.22510512 0.20130048 -0.14348913 -197.99393 0 159500 -197.99393 -197.99393 0.10775757 0.2271551 0.24213603 -0.14601842 -197.99393 0 159600 -197.99393 -197.99393 0.046876407 0.069906345 0.068378529 0.0023443477 -197.99393 0 159700 -197.99393 -197.99393 -0.090358509 -0.12451105 -0.14675313 0.00018865828 -197.99393 0 159800 -197.99393 -197.99393 0.035530296 0.021398834 0.02514148 0.060050574 -197.99393 0 159900 -197.99393 -197.99393 -0.0093661804 0.011933114 0.0018933469 -0.041925002 -197.99393 0 160000 -197.99393 -197.99393 -0.0013428265 -0.0012829961 -0.0019031592 -0.00084232419 -197.99393 0 160038 -197.99393 -197.99393 -0.00042598145 -5.2800331e-05 0.00040198546 -0.0016271295 -197.99393 0 Loop time of 39.5676 on 1 procs for 1164 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.990773014 -197.993927201 -197.993927201 Force two-norm initial, final = 0.630027 8.31886e-06 Force max component initial, final = 0.586562 6.63689e-06 Final line search alpha, max atom move = 1 6.63689e-06 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.008 | 34.008 | 34.008 | 0.0 | 85.95 Neigh | 3.0873 | 3.0873 | 3.0873 | 0.0 | 7.80 Comm | 0.89595 | 0.89595 | 0.89595 | 0.0 | 2.26 Output | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.00 Modify | 0.0032339 | 0.0032339 | 0.0032339 | 0.0 | 0.01 Other | | 1.573 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 348 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 160038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160038 -198.06757 -198.06757 -24.106805 31.466243 31.365546 -135.15221 -198.06757 0 160100 -198.07039 -198.07039 -3.5686467 -4.9616791 7.5737636 -13.318025 -198.07039 0 160200 -198.07049 -198.07049 -1.8625372 1.35628 -4.9090005 -2.0348911 -198.07049 0 160300 -198.07053 -198.07053 -0.36269964 -0.52997536 -0.2948218 -0.26330176 -198.07053 0 160400 -198.07053 -198.07053 0.0050126105 -0.03424936 -0.17123067 0.22051786 -198.07053 0 160500 -198.07053 -198.07053 -0.11635851 -0.089992016 -0.029681008 -0.22940251 -198.07053 0 160600 -198.07053 -198.07053 -0.039001584 -0.049396067 -0.083134469 0.015525784 -198.07053 0 160700 -198.07053 -198.07053 0.077006547 0.37063999 -0.058012807 -0.081607546 -198.07053 0 160800 -198.07053 -198.07053 -0.024828257 -0.088182531 0.025554201 -0.011856442 -198.07053 0 160900 -198.07053 -198.07053 -0.014345433 -0.037371576 0.013699331 -0.019364054 -198.07053 0 161000 -198.07053 -198.07053 0.010644061 0.013639926 0.015769733 0.0025225228 -198.07053 0 161100 -198.07053 -198.07053 0.017638225 0.015942809 0.013826928 0.023144939 -198.07053 0 161200 -198.07053 -198.07053 0.012361132 0.019309794 0.030573306 -0.012799704 -198.07053 0 161300 -198.07053 -198.07053 -0.0079617872 0.00030012726 -0.015606735 -0.0085787533 -198.07053 0 161400 -198.07053 -198.07053 0.00025779076 0.00049196063 0.0011628061 -0.00088139447 -198.07053 0 161479 -198.07053 -198.07053 1.6918224e-08 1.548492e-08 2.8249616e-08 7.0201343e-09 -198.07053 0 Loop time of 46.5896 on 1 procs for 1441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.06757156 -198.070528913 -198.070528913 Force two-norm initial, final = 0.589897 3.78497e-09 Force max component initial, final = 0.550975 8.14913e-10 Final line search alpha, max atom move = 0.5 4.07456e-10 Iterations, force evaluations = 1441 2882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.358 | 42.358 | 42.358 | 0.0 | 90.92 Neigh | 1.7844 | 1.7844 | 1.7844 | 0.0 | 3.83 Comm | 0.66199 | 0.66199 | 0.66199 | 0.0 | 1.42 Output | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.00 Modify | 0.0041444 | 0.0041444 | 0.0041444 | 0.0 | 0.01 Other | | 1.781 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 206 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 161479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161479 -198.13812 -198.13812 -22.13174 18.899072 35.75747 -121.05176 -198.13812 0 161500 -198.13996 -198.13996 -1.9456941 8.9060352 -2.3658616 -12.377256 -198.13996 0 161600 -198.14047 -198.14047 -1.1568632 1.8370477 -2.7143137 -2.5933236 -198.14047 0 161700 -198.14056 -198.14056 0.40218297 -0.79975102 0.8114989 1.194801 -198.14056 0 161800 -198.14058 -198.14058 -0.093871629 -0.061625816 -0.031599997 -0.18838907 -198.14058 0 161900 -198.14058 -198.14058 -0.28434879 0.048458264 -0.78687054 -0.1146341 -198.14058 0 162000 -198.14058 -198.14058 -0.12957998 -0.086521891 -0.053591686 -0.24862636 -198.14058 0 162100 -198.14058 -198.14058 0.054198682 0.053595741 0.046307061 0.062693245 -198.14058 0 162200 -198.14058 -198.14058 -0.0032144085 0.00023229221 -0.0052043345 -0.0046711831 -198.14058 0 162300 -198.14058 -198.14058 0.0052567816 0.0054731716 -0.011258238 0.021555411 -198.14058 0 162400 -198.14058 -198.14058 0.029542169 0.015564459 0.01396862 0.059093428 -198.14058 0 162500 -198.14058 -198.14058 -2.4824181e-05 0.00024918625 -0.00029141674 -3.2242047e-05 -198.14058 0 162536 -198.14058 -198.14058 -2.067094e-08 -1.7489906e-08 -9.7264925e-09 -3.479642e-08 -198.14058 0 Loop time of 35.1673 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.138116393 -198.140582561 -198.140582561 Force two-norm initial, final = 0.529458 1.42898e-08 Force max component initial, final = 0.493437 3.17862e-09 Final line search alpha, max atom move = 0.5 1.58931e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.752 | 30.752 | 30.752 | 0.0 | 87.44 Neigh | 2.3646 | 2.3646 | 2.3646 | 0.0 | 6.72 Comm | 0.63039 | 0.63039 | 0.63039 | 0.0 | 1.79 Output | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.00 Modify | 0.023145 | 0.023145 | 0.023145 | 0.0 | 0.07 Other | | 1.397 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 256 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162536 -198.19843 -198.19843 -17.724289 3.9473924 43.457616 -100.57788 -198.19843 0 162600 -198.20002 -198.20002 -2.2566124 -5.7848135 -8.2275169 7.2424933 -198.20002 0 162700 -198.20014 -198.20014 2.0488516 2.2536747 1.8004288 2.0924513 -198.20014 0 162800 -198.2002 -198.2002 1.615263 0.87582437 2.6763326 1.2936319 -198.2002 0 162900 -198.20021 -198.20021 -0.13627006 -0.12037948 -0.14465916 -0.14377153 -198.20021 0 163000 -198.20021 -198.20021 -0.15116087 -0.10278124 -0.085330761 -0.26537062 -198.20021 0 163100 -198.20021 -198.20021 0.046738868 0.0028911987 0.0031672688 0.13415814 -198.20021 0 163200 -198.20021 -198.20021 3.9262225e-05 -0.029330288 -0.26060116 0.29004924 -198.20021 0 163300 -198.20021 -198.20021 0.022076412 0.025949535 -0.046079059 0.086358761 -198.20021 0 163352 -198.20021 -198.20021 -0.0001112624 -0.00067620486 -3.9531711e-05 0.00038194937 -198.20021 0 Loop time of 28.3296 on 1 procs for 816 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.198434258 -198.20021382 -198.20021382 Force two-norm initial, final = 0.454579 6.8765e-06 Force max component initial, final = 0.409894 2.75519e-06 Final line search alpha, max atom move = 1 2.75519e-06 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.144 | 24.144 | 24.144 | 0.0 | 85.23 Neigh | 2.4831 | 2.4831 | 2.4831 | 0.0 | 8.76 Comm | 0.56992 | 0.56992 | 0.56992 | 0.0 | 2.01 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.022415 | 0.022415 | 0.022415 | 0.0 | 0.08 Other | | 1.109 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 328 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163352 -198.24518 -198.24518 -13.62022 -13.102608 49.40092 -77.158972 -198.24518 0 163400 -198.24619 -198.24619 -1.4249223 2.1640682 -4.5466481 -1.8921869 -198.24619 0 163500 -198.24627 -198.24627 -0.61188148 -0.24859973 -0.62778067 -0.95926402 -198.24627 0 163600 -198.24628 -198.24628 1.0016874 0.85487993 1.2861905 0.86399188 -198.24628 0 163700 -198.24628 -198.24628 -0.050314211 -0.066663025 -0.0524834 -0.031796208 -198.24628 0 163800 -198.24628 -198.24628 -0.034599185 -0.063516011 -0.031293106 -0.0089884369 -198.24628 0 163900 -198.24628 -198.24628 -0.040752589 -0.12146434 -0.051299632 0.050506209 -198.24628 0 164000 -198.24628 -198.24628 -0.013027352 -0.014519274 -0.011758923 -0.012803859 -198.24628 0 164100 -198.24628 -198.24628 -0.046876946 -0.0424423 -0.056143048 -0.042045491 -198.24628 0 164200 -198.24628 -198.24628 -0.01047608 -0.0055937511 -0.0098160636 -0.016018424 -198.24628 0 164300 -198.24628 -198.24628 -0.002540511 -0.0029266655 -0.0054342878 0.00073942009 -198.24628 0 164400 -198.24628 -198.24628 -0.00077855327 0.00039314455 -0.00094499118 -0.0017838132 -198.24628 0 164500 -198.24628 -198.24628 -7.7035957e-06 -3.2140187e-05 -4.1470593e-05 5.0499994e-05 -198.24628 0 164600 -198.24628 -198.24628 -1.9743084e-09 -2.3184507e-09 -4.3946405e-09 7.90166e-10 -198.24628 0 164700 -198.24628 -198.24628 -6.2017835e-09 1.4011434e-08 -1.0559856e-08 -2.2056928e-08 -198.24628 0 164800 -198.24628 -198.24628 9.9975411e-09 1.3288569e-08 1.857562e-08 -1.871565e-09 -198.24628 0 164849 -198.24628 -198.24628 -4.1069089e-09 -2.3047981e-09 2.4571977e-10 -1.0261648e-08 -198.24628 0 Loop time of 47.8846 on 1 procs for 1497 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.245184534 -198.246284787 -198.246284787 Force two-norm initial, final = 0.382675 4.29016e-11 Force max component initial, final = 0.314401 4.18218e-11 Final line search alpha, max atom move = 1 4.18218e-11 Iterations, force evaluations = 1497 2994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.318 | 43.318 | 43.318 | 0.0 | 90.46 Neigh | 1.5611 | 1.5611 | 1.5611 | 0.0 | 3.26 Comm | 0.87518 | 0.87518 | 0.87518 | 0.0 | 1.83 Output | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.00 Modify | 0.044204 | 0.044204 | 0.044204 | 0.0 | 0.09 Other | | 2.086 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 186 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 : 164849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164849 -198.27639 -198.27639 -7.1480847 -27.884692 54.974522 -48.534083 -198.27639 0 164900 -198.27685 -198.27685 -0.53320409 -0.71740804 -3.8194078 2.9372036 -198.27685 0 165000 -198.27689 -198.27689 1.1535222 2.0508135 1.454222 -0.044469015 -198.27689 0 165100 -198.2769 -198.2769 -0.15096008 -0.04245629 -0.26614376 -0.1442802 -198.2769 0 165200 -198.2769 -198.2769 -0.066307267 -0.018075444 -0.050958436 -0.12988792 -198.2769 0 165300 -198.2769 -198.2769 0.18048705 0.077320979 0.10921691 0.35492327 -198.2769 0 165400 -198.2769 -198.2769 0.36859678 0.12827425 0.50618229 0.47133379 -198.2769 0 165500 -198.2769 -198.2769 -0.37528419 -0.20795931 0.12802772 -1.045921 -198.2769 0 165600 -198.2769 -198.2769 0.13532491 0.14323111 0.16284396 0.099899666 -198.2769 0 165700 -198.2769 -198.2769 0.16057633 0.28095993 0.26950052 -0.068731471 -198.2769 0 165800 -198.2769 -198.2769 0.14590471 0.26781097 0.27254335 -0.10264018 -198.2769 0 165900 -198.2769 -198.2769 0.10298575 0.21284241 0.20584545 -0.1097306 -198.2769 0 166000 -198.2769 -198.2769 -0.13367616 -0.26189979 -0.25913844 0.12000976 -198.2769 0 166100 -198.2769 -198.2769 -0.049524942 -0.099262766 -0.098204549 0.048892491 -198.2769 0 166200 -198.2769 -198.2769 -0.0695854 -0.13827509 -0.13682314 0.066342028 -198.2769 0 166300 -198.2769 -198.2769 0.0085434612 0.0043865724 0.011321904 0.0099219071 -198.2769 0 166400 -198.2769 -198.2769 0.0016428076 0.0051484645 0.00070944446 -0.00092948603 -198.2769 0 166500 -198.2769 -198.2769 0.010270768 0.012804441 0.018781945 -0.00077408191 -198.2769 0 166600 -198.2769 -198.2769 0.00016124882 -0.00038467061 -0.00075257584 0.0016209929 -198.2769 0 166613 -198.2769 -198.2769 -2.6926728e-06 6.0152107e-05 -4.1145706e-05 -2.708442e-05 -198.2769 0 Loop time of 56.5668 on 1 procs for 1764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.276389923 -198.276904508 -198.276904508 Force two-norm initial, final = 0.322593 4.07e-06 Force max component initial, final = 0.223976 9.88621e-07 Final line search alpha, max atom move = 0.5 4.9431e-07 Iterations, force evaluations = 1764 3528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.592 | 51.592 | 51.592 | 0.0 | 91.21 Neigh | 1.6566 | 1.6566 | 1.6566 | 0.0 | 2.93 Comm | 0.92067 | 0.92067 | 0.92067 | 0.0 | 1.63 Output | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.00 Modify | 0.024416 | 0.024416 | 0.024416 | 0.0 | 0.04 Other | | 2.372 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7095 ave 7095 max 7095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 194 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 : 166613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166613 -198.2918 -198.2918 -2.4506694 -42.830732 57.753742 -22.275018 -198.2918 0 166700 -198.29198 -198.29198 0.029771556 0.11332806 -0.12784951 0.10383613 -198.29198 0 166800 -198.29198 -198.29198 0.17073741 0.067103504 0.064880823 0.38022789 -198.29198 0 166900 -198.29198 -198.29198 -0.054450972 -0.033186833 0.0031147928 -0.13328088 -198.29198 0 167000 -198.29198 -198.29198 0.10133876 0.13050382 -0.034107229 0.20761969 -198.29198 0 167100 -198.29198 -198.29198 0.13984811 0.034575086 0.061024732 0.32394452 -198.29198 0 167200 -198.29198 -198.29198 -0.012996122 -0.010118938 -0.0092029606 -0.019666466 -198.29198 0 167300 -198.29198 -198.29198 -0.010270838 -0.0089738401 -0.013789603 -0.0080490703 -198.29198 0 167400 -198.29198 -198.29198 0.0015424767 0.003532165 0.0031375849 -0.0020423198 -198.29198 0 167500 -198.29198 -198.29198 -0.0010434154 -0.0024799101 -2.8121696e-05 -0.0006222145 -198.29198 0 167600 -198.29198 -198.29198 -0.00013264204 -0.0003001197 0.00027948141 -0.00037728782 -198.29198 0 167700 -198.29198 -198.29198 -2.6288572e-06 1.8225162e-06 -6.7851352e-06 -2.9239526e-06 -198.29198 0 167734 -198.29198 -198.29198 -1.8376743e-08 -2.4684401e-07 2.1278359e-07 -2.1069814e-08 -198.29198 0 Loop time of 35.2249 on 1 procs for 1121 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.291803293 -198.291983881 -198.291983881 Force two-norm initial, final = 0.307422 2.97097e-09 Force max component initial, final = 0.235262 1.00578e-09 Final line search alpha, max atom move = 0.5 5.02889e-10 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.626 | 32.626 | 32.626 | 0.0 | 92.62 Neigh | 0.5279 | 0.5279 | 0.5279 | 0.0 | 1.50 Comm | 0.47929 | 0.47929 | 0.47929 | 0.0 | 1.36 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.002537 | 0.002537 | 0.002537 | 0.0 | 0.01 Other | | 1.589 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 167734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167734 -198.29307 -198.29307 -1.8757158 -59.164431 58.23814 -4.7008557 -198.29307 0 167800 -198.29317 -198.29317 -0.22505392 -0.69361542 -0.039244024 0.057697678 -198.29317 0 167900 -198.29317 -198.29317 -0.003872477 -0.01707688 0.0057569538 -0.0002975047 -198.29317 0 168000 -198.29317 -198.29317 -0.0064200653 -0.01296028 0.00035960086 -0.0066595168 -198.29317 0 168100 -198.29317 -198.29317 -0.033902005 0.0069735609 -0.074707165 -0.033972409 -198.29317 0 168200 -198.29317 -198.29317 0.00010165804 0.00042453178 0.00045658035 -0.000576138 -198.29317 0 168300 -198.29317 -198.29317 2.5478174e-07 5.3878903e-07 3.0103928e-07 -7.5483099e-08 -198.29317 0 168400 -198.29317 -198.29317 9.1950707e-09 2.3081111e-08 2.8781433e-08 -2.4277332e-08 -198.29317 0 168500 -198.29317 -198.29317 2.4815533e-09 1.3021199e-08 1.8216036e-09 -7.3981422e-09 -198.29317 0 168600 -198.29317 -198.29317 1.1022851e-09 9.1633334e-10 1.0380491e-09 1.352473e-09 -198.29317 0 168635 -198.29317 -198.29317 3.2450903e-12 1.6403281e-10 4.5701696e-11 -1.9999923e-10 -198.29317 0 Loop time of 28.2256 on 1 procs for 901 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.293071124 -198.293166938 -198.293166938 Force two-norm initial, final = 0.338749 1.50988e-12 Force max component initial, final = 0.241002 8.14682e-13 Final line search alpha, max atom move = 1 8.14682e-13 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.336 | 26.336 | 26.336 | 0.0 | 93.31 Neigh | 0.1543 | 0.1543 | 0.1543 | 0.0 | 0.55 Comm | 0.42685 | 0.42685 | 0.42685 | 0.0 | 1.51 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.00 Modify | 0.022955 | 0.022955 | 0.022955 | 0.0 | 0.08 Other | | 1.285 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 168635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168635 -198.28229 -198.28229 0.36235588 -2.0530655 -10.814981 13.955114 -198.28229 0 168700 -198.28234 -198.28234 0.17744113 0.13711861 -0.20656753 0.60177233 -198.28234 0 168800 -198.28234 -198.28234 -0.058672274 -0.059563973 -0.066205902 -0.050246948 -198.28234 0 168900 -198.28234 -198.28234 -0.098461332 -0.15398782 -0.17048926 0.02909308 -198.28234 0 169000 -198.28234 -198.28234 0.029399962 0.0061232444 -0.001445061 0.083521704 -198.28234 0 169100 -198.28234 -198.28234 0.018333249 0.019127838 0.022236227 0.013635684 -198.28234 0 169200 -198.28234 -198.28234 0.024218565 0.033064697 0.031099663 0.0084913345 -198.28234 0 169300 -198.28234 -198.28234 0.020932276 0.0288568 0.028965089 0.004974939 -198.28234 0 169400 -198.28234 -198.28234 0.013903477 0.0053914864 0.012600041 0.023718903 -198.28234 0 169500 -198.28234 -198.28234 -0.0033766347 -0.0017315747 0.0029029741 -0.011301304 -198.28234 0 169513 -198.28234 -198.28234 -0.00036059244 0.0055026822 -0.0057316769 -0.00085278267 -198.28234 0 Loop time of 27.7528 on 1 procs for 878 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.282290454 -198.282344284 -198.282344284 Force two-norm initial, final = 0.0740263 3.5285e-05 Force max component initial, final = 0.0568435 2.33485e-05 Final line search alpha, max atom move = 1 2.33485e-05 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.456 | 25.456 | 25.456 | 0.0 | 91.72 Neigh | 0.27583 | 0.27583 | 0.27583 | 0.0 | 0.99 Comm | 0.49192 | 0.49192 | 0.49192 | 0.0 | 1.77 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.0027819 | 0.0027819 | 0.0027819 | 0.0 | 0.01 Other | | 1.526 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 37 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 169513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169513 -198.27007 -198.27007 3.112031 -65.370329 55.71522 18.991202 -198.27007 0 169600 -198.27024 -198.27024 0.26385222 0.41248684 0.10604036 0.27302945 -198.27024 0 169700 -198.27024 -198.27024 0.01202751 0.37822627 -0.40923247 0.06708873 -198.27024 0 169800 -198.27024 -198.27024 -0.36952479 -0.30316699 -0.17363394 -0.63177344 -198.27024 0 169900 -198.27024 -198.27024 0.035904849 0.030026509 0.074165808 0.0035222302 -198.27024 0 170000 -198.27024 -198.27024 -0.00083761383 0.012897848 -0.0005129955 -0.014897694 -198.27024 0 170030 -198.27024 -198.27024 0.0062917375 0.0069633745 0.0054282313 0.0064836069 -198.27024 0 Loop time of 16.5636 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.270067255 -198.27024254 -198.27024254 Force two-norm initial, final = 0.358777 5.77412e-05 Force max component initial, final = 0.266275 2.83768e-05 Final line search alpha, max atom move = 1 2.83768e-05 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.958 | 14.958 | 14.958 | 0.0 | 90.31 Neigh | 0.64171 | 0.64171 | 0.64171 | 0.0 | 3.87 Comm | 0.19934 | 0.19934 | 0.19934 | 0.0 | 1.20 Output | 0.041042 | 0.041042 | 0.041042 | 0.0 | 0.25 Modify | 0.021641 | 0.021641 | 0.021641 | 0.0 | 0.13 Other | | 0.7015 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170030 -198.25056 -198.25056 5.7319224 -68.545432 53.242304 32.498895 -198.25056 0 170100 -198.25083 -198.25083 -3.3263708 -3.1226506 -3.0628207 -3.793641 -198.25083 0 170200 -198.25084 -198.25084 -0.47895392 -0.051094275 -0.32981828 -1.0559492 -198.25084 0 170300 -198.25084 -198.25084 -0.37614029 -0.1132202 -0.10367024 -0.91153043 -198.25084 0 170400 -198.25084 -198.25084 0.057427488 0.87497853 -0.40638406 -0.29631201 -198.25084 0 170500 -198.25084 -198.25084 0.027903404 0.0034207213 0.0067754253 0.073514066 -198.25084 0 170600 -198.25084 -198.25084 -0.024604897 -0.081319137 -0.040879677 0.048384125 -198.25084 0 170700 -198.25084 -198.25084 -0.0002372274 0.00048052048 -0.0019921813 0.00079997858 -198.25084 0 170800 -198.25084 -198.25084 5.8694209e-07 2.8845287e-06 1.4927697e-05 -1.6051399e-05 -198.25084 0 170900 -198.25084 -198.25084 6.6829605e-10 -5.1616402e-09 -7.1182079e-09 1.4284736e-08 -198.25084 0 171000 -198.25084 -198.25084 2.8003328e-08 -2.3839475e-08 3.3058787e-08 7.4790672e-08 -198.25084 0 171100 -198.25084 -198.25084 -4.6200349e-10 -2.5385426e-09 -7.2802544e-10 1.8805575e-09 -198.25084 0 171200 -198.25084 -198.25084 -6.1600662e-10 -2.0960684e-10 -6.9899855e-10 -9.3941447e-10 -198.25084 0 171300 -198.25084 -198.25084 -4.4424776e-10 -2.2407651e-10 -7.489022e-10 -3.5976457e-10 -198.25084 0 171327 -198.25084 -198.25084 8.5254174e-11 1.9817421e-11 1.467071e-10 8.9238004e-11 -198.25084 0 Loop time of 41.4275 on 1 procs for 1297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.25055566 -198.250843334 -198.250843334 Force two-norm initial, final = 0.3786 1.31432e-12 Force max component initial, final = 0.279218 5.97436e-13 Final line search alpha, max atom move = 1 5.97436e-13 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.947 | 37.947 | 37.947 | 0.0 | 91.60 Neigh | 1.1531 | 1.1531 | 1.1531 | 0.0 | 2.78 Comm | 0.74203 | 0.74203 | 0.74203 | 0.0 | 1.79 Output | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.00 Modify | 0.023587 | 0.023587 | 0.023587 | 0.0 | 0.06 Other | | 1.561 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 124 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 : 171327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171327 -198.22738 -198.22738 7.4948295 -64.09714 47.340286 39.241343 -198.22738 0 171400 -198.22772 -198.22772 -1.9724271 -3.9333632 -1.9033388 -0.080579374 -198.22772 0 171500 -198.22773 -198.22773 0.099030711 0.27697534 -0.24776361 0.26788041 -198.22773 0 171600 -198.22773 -198.22773 -0.1253603 -0.17637096 -0.36879907 0.16908914 -198.22773 0 171700 -198.22773 -198.22773 0.066743221 0.052962306 0.05140582 0.095861535 -198.22773 0 171800 -198.22773 -198.22773 0.0069678378 0.017872281 -0.0054362561 0.008467489 -198.22773 0 171900 -198.22773 -198.22773 -0.0022649275 -0.010682484 -0.0051586725 0.0090463741 -198.22773 0 172000 -198.22773 -198.22773 -0.0047857606 -0.00093836542 -0.011976741 -0.0014421754 -198.22773 0 172100 -198.22773 -198.22773 -0.0061334016 -0.0014262371 -0.0055911749 -0.011382793 -198.22773 0 172200 -198.22773 -198.22773 -2.3485863e-05 -2.4199701e-05 -1.436243e-05 -3.1895457e-05 -198.22773 0 172300 -198.22773 -198.22773 -4.5192463e-09 5.2683229e-10 1.7432602e-08 -3.1517173e-08 -198.22773 0 172400 -198.22773 -198.22773 -4.1253813e-09 1.4492527e-08 -7.0109653e-09 -1.9857706e-08 -198.22773 0 172457 -198.22773 -198.22773 -1.4897959e-10 -2.5854055e-09 -2.5739091e-09 4.7123758e-09 -198.22773 0 Loop time of 36.2029 on 1 procs for 1130 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.227381673 -198.227730074 -198.227730074 Force two-norm initial, final = 0.363413 2.5447e-11 Force max component initial, final = 0.26111 1.91949e-11 Final line search alpha, max atom move = 1 1.91949e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.432 | 33.432 | 33.432 | 0.0 | 92.35 Neigh | 0.81947 | 0.81947 | 0.81947 | 0.0 | 2.26 Comm | 0.4832 | 0.4832 | 0.4832 | 0.0 | 1.33 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0025904 | 0.0025904 | 0.0025904 | 0.0 | 0.01 Other | | 1.465 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 172457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172457 -198.20395 -198.20395 8.6826464 -55.839064 39.405566 42.481438 -198.20395 0 172500 -198.20426 -198.20426 -1.1238617 -0.25807086 -0.53024801 -2.5832663 -198.20426 0 172600 -198.20428 -198.20428 -1.5432385 -1.7823402 -1.8855915 -0.96178373 -198.20428 0 172700 -198.20428 -198.20428 0.21449364 0.49278629 0.53255591 -0.38186129 -198.20428 0 172800 -198.20429 -198.20429 -0.16358484 -0.15956191 -0.16935717 -0.16183544 -198.20429 0 172900 -198.20429 -198.20429 0.0070944521 -0.0011832879 0.0049651041 0.01750154 -198.20429 0 173000 -198.20429 -198.20429 0.0065238114 0.010501429 -0.0056617511 0.014731757 -198.20429 0 173100 -198.20429 -198.20429 0.00057791179 -0.0091233104 -0.0014450251 0.012302071 -198.20429 0 173200 -198.20429 -198.20429 -1.3934686e-06 -0.00011727902 0.00020974699 -9.6648377e-05 -198.20429 0 173300 -198.20429 -198.20429 -5.7572025e-05 3.0824924e-05 -0.0001202072 -8.3333804e-05 -198.20429 0 173400 -198.20429 -198.20429 -4.8598671e-08 -2.0313693e-07 1.4233145e-07 -8.4990537e-08 -198.20429 0 173500 -198.20429 -198.20429 -1.0967503e-09 -5.8947015e-09 -1.147624e-09 3.7520745e-09 -198.20429 0 173523 -198.20429 -198.20429 -4.7036685e-10 -1.3654702e-10 -1.8281214e-11 -1.2562723e-09 -198.20429 0 Loop time of 34.6555 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.203945024 -198.204286114 -198.204286114 Force two-norm initial, final = 0.329628 7.4029e-12 Force max component initial, final = 0.227484 5.11748e-12 Final line search alpha, max atom move = 1 5.11748e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.499 | 31.499 | 31.499 | 0.0 | 90.89 Neigh | 1.2404 | 1.2404 | 1.2404 | 0.0 | 3.58 Comm | 0.65753 | 0.65753 | 0.65753 | 0.0 | 1.90 Output | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.00 Modify | 0.0029423 | 0.0029423 | 0.0029423 | 0.0 | 0.01 Other | | 1.255 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 159 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173523 -198.18318 -198.18318 6.5778791 -47.208247 30.356401 36.585483 -198.18318 0 173600 -198.18342 -198.18342 0.22103934 0.35630946 -0.57496011 0.88176866 -198.18342 0 173700 -198.18343 -198.18343 0.48790337 0.34706827 0.5926483 0.52399353 -198.18343 0 173800 -198.18343 -198.18343 0.61367973 0.54848783 0.44298684 0.84956451 -198.18343 0 173900 -198.18343 -198.18343 0.010240301 0.0065657677 0.0022136869 0.021941448 -198.18343 0 174000 -198.18343 -198.18343 -0.016519556 -0.01434564 -0.0144015 -0.020811529 -198.18343 0 174100 -198.18343 -198.18343 -0.001823139 -0.0029594651 -0.0011578674 -0.0013520845 -198.18343 0 174200 -198.18343 -198.18343 -1.3080049e-05 -2.7058619e-05 -4.6592366e-05 3.4410839e-05 -198.18343 0 174236 -198.18343 -198.18343 7.7915151e-06 7.7189245e-06 7.5984631e-06 8.0571578e-06 -198.18343 0 Loop time of 23.0366 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.18317743 -198.183432423 -198.183432423 Force two-norm initial, final = 0.274653 2.34018e-07 Force max component initial, final = 0.192337 5.11677e-08 Final line search alpha, max atom move = 0.5 2.55839e-08 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.987 | 20.987 | 20.987 | 0.0 | 91.10 Neigh | 0.80045 | 0.80045 | 0.80045 | 0.0 | 3.47 Comm | 0.40949 | 0.40949 | 0.40949 | 0.0 | 1.78 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0016654 | 0.0016654 | 0.0016654 | 0.0 | 0.01 Other | | 0.838 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 174236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174236 -198.16722 -198.16722 4.2511836 -35.344778 21.830968 26.26736 -198.16722 0 174300 -198.16736 -198.16736 -0.27448749 -0.088626207 -0.061546514 -0.67328976 -198.16736 0 174400 -198.16737 -198.16737 -0.27625509 -0.59762536 0.14319236 -0.37433226 -198.16737 0 174500 -198.16737 -198.16737 -0.04181605 -0.087921242 -0.064880401 0.027353495 -198.16737 0 174600 -198.16737 -198.16737 -0.011503808 -0.0060973572 -0.016257927 -0.012156141 -198.16737 0 174700 -198.16737 -198.16737 -0.0087613853 0.0013574214 0.0014501385 -0.029091716 -198.16737 0 174800 -198.16737 -198.16737 0.00082279307 -0.0017294361 -0.00099404786 0.0051918631 -198.16737 0 174900 -198.16737 -198.16737 1.9753975e-05 5.8121299e-05 2.1803475e-05 -2.066285e-05 -198.16737 0 174913 -198.16737 -198.16737 -0.00010964937 -1.5992556e-05 -6.3976886e-05 -0.00024897866 -198.16737 0 Loop time of 21.6027 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.167221435 -198.167367244 -198.167367244 Force two-norm initial, final = 0.201624 1.05848e-06 Force max component initial, final = 0.144011 1.01439e-06 Final line search alpha, max atom move = 1 1.01439e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.128 | 20.128 | 20.128 | 0.0 | 93.17 Neigh | 0.45008 | 0.45008 | 0.45008 | 0.0 | 2.08 Comm | 0.20382 | 0.20382 | 0.20382 | 0.0 | 0.94 Output | 0.020708 | 0.020708 | 0.020708 | 0.0 | 0.10 Modify | 0.022154 | 0.022154 | 0.022154 | 0.0 | 0.10 Other | | 0.7784 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 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 : 174913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174913 -198.15753 -198.15753 3.2257553 -20.614252 12.730908 17.56061 -198.15753 0 175000 -198.15759 -198.15759 -0.46962576 0.075314603 0.092400506 -1.5765924 -198.15759 0 175100 -198.15759 -198.15759 0.048910907 0.049678695 0.049037259 0.048016765 -198.15759 0 175200 -198.15759 -198.15759 -0.13957188 0.021460103 -0.15144555 -0.28873018 -198.15759 0 175300 -198.15759 -198.15759 0.011397314 0.065419478 -0.0046620747 -0.02656546 -198.15759 0 175400 -198.15759 -198.15759 0.010649791 0.020944597 0.0038065534 0.0071982216 -198.15759 0 175500 -198.15759 -198.15759 -0.00081721648 -0.0016708828 0.00083390021 -0.0016146669 -198.15759 0 175600 -198.15759 -198.15759 -1.0619055e-05 -8.0604984e-06 -1.8318848e-05 -5.4778195e-06 -198.15759 0 175700 -198.15759 -198.15759 5.3281038e-06 -3.4771393e-05 3.8669812e-05 1.2085892e-05 -198.15759 0 175800 -198.15759 -198.15759 3.9011659e-06 5.6749641e-06 5.0865736e-06 9.4195995e-07 -198.15759 0 175900 -198.15759 -198.15759 2.5714461e-06 3.6933685e-07 5.4087892e-06 1.9362122e-06 -198.15759 0 175982 -198.15759 -198.15759 9.3346328e-08 1.8042084e-07 -1.8805619e-08 1.1842376e-07 -198.15759 0 Loop time of 33.5015 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.157533286 -198.157590472 -198.157590472 Force two-norm initial, final = 0.122782 1.21665e-08 Force max component initial, final = 0.0839957 3.42107e-09 Final line search alpha, max atom move = 0.5 1.71054e-09 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.28 | 31.28 | 31.28 | 0.0 | 93.37 Neigh | 0.31461 | 0.31461 | 0.31461 | 0.0 | 0.94 Comm | 0.52855 | 0.52855 | 0.52855 | 0.0 | 1.58 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.0026174 | 0.0026174 | 0.0026174 | 0.0 | 0.01 Other | | 1.376 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 175982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175982 -198.15504 -198.15504 1.3451169 -4.1985146 3.1522444 5.0816208 -198.15504 0 176000 -198.15504 -198.15504 -1.6808059 -1.4589395 -2.3353785 -1.2480999 -198.15504 0 176100 -198.15504 -198.15504 -0.0068423497 -0.052349779 -0.015909164 0.047731894 -198.15504 0 176200 -198.15504 -198.15504 -0.013961367 -0.0017271588 -0.019365611 -0.020791331 -198.15504 0 176300 -198.15504 -198.15504 0.029150595 0.025774483 0.021377549 0.040299754 -198.15504 0 176400 -198.15504 -198.15504 0.0018878797 0.0016584993 0.0026370177 0.0013681222 -198.15504 0 176426 -198.15504 -198.15504 -0.0010433099 -0.0010127122 -0.0022152017 9.7984176e-05 -198.15504 0 Loop time of 13.886 on 1 procs for 444 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.155035139 -198.155041311 -198.155041311 Force two-norm initial, final = 0.0301406 1.29896e-05 Force max component initial, final = 0.0207065 9.02646e-06 Final line search alpha, max atom move = 1 9.02646e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.021 | 13.021 | 13.021 | 0.0 | 93.77 Neigh | 0.068465 | 0.068465 | 0.068465 | 0.0 | 0.49 Comm | 0.22907 | 0.22907 | 0.22907 | 0.0 | 1.65 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.00 Modify | 0.0010285 | 0.0010285 | 0.0010285 | 0.0 | 0.01 Other | | 0.566 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176426 -198.16009 -198.16009 -1.7556425 9.8841953 -6.7150613 -8.4360614 -198.16009 0 176500 -198.16011 -198.16011 -0.31083144 -0.29015133 -0.3592137 -0.28312929 -198.16011 0 176600 -198.16011 -198.16011 -0.30141033 -0.20052642 -0.47563915 -0.22806542 -198.16011 0 176700 -198.16011 -198.16011 0.038535687 0.035541704 0.0053702965 0.074695059 -198.16011 0 176779 -198.16011 -198.16011 -0.00086349669 0.0020130953 0.00170874 -0.0063123254 -198.16011 0 Loop time of 11.097 on 1 procs for 353 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.16009432 -198.160109792 -198.160109792 Force two-norm initial, final = 0.06008 3.15809e-05 Force max component initial, final = 0.0402765 2.57221e-05 Final line search alpha, max atom move = 1 2.57221e-05 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.279 | 10.279 | 10.279 | 0.0 | 92.63 Neigh | 0.12466 | 0.12466 | 0.12466 | 0.0 | 1.12 Comm | 0.19099 | 0.19099 | 0.19099 | 0.0 | 1.72 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00085688 | 0.00085688 | 0.00085688 | 0.0 | 0.01 Other | | 0.5014 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 176779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176779 -198.17218 -198.17218 -3.582585 23.671835 -15.85048 -18.56911 -198.17218 0 176800 -198.17225 -198.17225 -0.39071728 0.32667262 -0.72711945 -0.771705 -198.17225 0 176900 -198.17226 -198.17226 -0.06188777 0.023116438 -0.23076286 0.021983109 -198.17226 0 177000 -198.17226 -198.17226 -0.057433157 -0.060939529 -0.073637331 -0.037722611 -198.17226 0 177100 -198.17226 -198.17226 -0.0027815384 -0.0091429923 -0.0090395119 0.0098378888 -198.17226 0 177200 -198.17226 -198.17226 0.0031745881 -0.0040284124 0.0010671703 0.012485006 -198.17226 0 177300 -198.17226 -198.17226 0.00012166164 -0.0016497341 -0.0043777109 0.0063924299 -198.17226 0 177400 -198.17226 -198.17226 0.00055916164 -0.00040781127 -0.0011118425 0.0031971387 -198.17226 0 177500 -198.17226 -198.17226 -7.0818146e-06 3.3830397e-05 0.00010629865 -0.00016137449 -198.17226 0 177530 -198.17226 -198.17226 -0.00020385881 -0.00019122883 -0.00021653641 -0.00020381119 -198.17226 0 Loop time of 23.7223 on 1 procs for 751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.172181055 -198.172258661 -198.172258661 Force two-norm initial, final = 0.139605 2.16583e-06 Force max component initial, final = 0.0964575 8.8238e-07 Final line search alpha, max atom move = 1 8.8238e-07 Iterations, force evaluations = 751 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.102 | 22.102 | 22.102 | 0.0 | 93.17 Neigh | 0.21943 | 0.21943 | 0.21943 | 0.0 | 0.92 Comm | 0.51302 | 0.51302 | 0.51302 | 0.0 | 2.16 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.022446 | 0.022446 | 0.022446 | 0.0 | 0.09 Other | | 0.8653 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 177530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177530 -198.19022 -198.19022 -7.5557406 36.24938 -26.521121 -32.39548 -198.19022 0 177600 -198.19041 -198.19041 0.29918694 -1.2643702 -0.94970532 3.1116363 -198.19041 0 177700 -198.19041 -198.19041 -0.97846786 -0.53835886 -0.60127701 -1.7957677 -198.19041 0 177800 -198.19042 -198.19042 -0.005069385 -0.02147097 -0.046433766 0.052696581 -198.19042 0 177900 -198.19042 -198.19042 -0.0056589745 -0.01061669 0.018313891 -0.024674124 -198.19042 0 178000 -198.19042 -198.19042 0.013049322 0.021641014 0.017880192 -0.00037323882 -198.19042 0 178100 -198.19042 -198.19042 -0.0033972023 -0.0094649185 -0.010345256 0.0096185679 -198.19042 0 178200 -198.19042 -198.19042 0.00064510638 0.0051133183 0.0062662157 -0.0094442149 -198.19042 0 178300 -198.19042 -198.19042 -0.012743905 -0.034448234 -0.037778621 0.033995141 -198.19042 0 178400 -198.19042 -198.19042 -3.3342503e-05 -9.6926632e-05 0.00040403474 -0.00040713562 -198.19042 0 178500 -198.19042 -198.19042 -8.316249e-06 1.829775e-05 -4.1872848e-05 -1.3736484e-06 -198.19042 0 178573 -198.19042 -198.19042 8.4013312e-08 7.346377e-08 6.5803327e-08 1.1277284e-07 -198.19042 0 Loop time of 33.3587 on 1 procs for 1043 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190221521 -198.190415876 -198.190415876 Force two-norm initial, final = 0.227086 6.20844e-10 Force max component initial, final = 0.147702 4.59533e-10 Final line search alpha, max atom move = 1 4.59533e-10 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.548 | 30.548 | 30.548 | 0.0 | 91.57 Neigh | 0.87919 | 0.87919 | 0.87919 | 0.0 | 2.64 Comm | 0.6262 | 0.6262 | 0.6262 | 0.0 | 1.88 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0027862 | 0.0027862 | 0.0027862 | 0.0 | 0.01 Other | | 1.302 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 88 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178573 -198.21251 -198.21251 -7.8686608 48.82818 -34.257702 -38.17646 -198.21251 0 178600 -198.21276 -198.21276 1.4419694 -0.41508717 1.4870213 3.253974 -198.21276 0 178700 -198.21279 -198.21279 -0.29738661 -0.20504211 -0.46525268 -0.22186503 -198.21279 0 178800 -198.2128 -198.2128 -0.075887044 -0.34493874 -0.51925175 0.63652936 -198.2128 0 178900 -198.2128 -198.2128 -0.012498739 -0.041168555 -0.0023649592 0.006037296 -198.2128 0 179000 -198.2128 -198.2128 -0.0019190306 0.0039618748 0.0053521888 -0.015071156 -198.2128 0 179100 -198.2128 -198.2128 -0.0027933612 -0.0023254957 -0.0048717246 -0.0011828632 -198.2128 0 179200 -198.2128 -198.2128 0.012560511 0.0067041834 0.010214691 0.02076266 -198.2128 0 179300 -198.2128 -198.2128 0.00015527168 0.00038757371 0.00026731625 -0.00018907491 -198.2128 0 179400 -198.2128 -198.2128 0.0017052164 0.0033230602 -0.0049302249 0.0067228138 -198.2128 0 179410 -198.2128 -198.2128 0.0023459192 0.0022330772 0.0011840712 0.0036206091 -198.2128 0 Loop time of 26.7828 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.212508613 -198.212796698 -198.212796698 Force two-norm initial, final = 0.290236 1.85032e-05 Force max component initial, final = 0.19894 1.47526e-05 Final line search alpha, max atom move = 1 1.47526e-05 Iterations, force evaluations = 837 1673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.576 | 24.576 | 24.576 | 0.0 | 91.76 Neigh | 0.79585 | 0.79585 | 0.79585 | 0.0 | 2.97 Comm | 0.35156 | 0.35156 | 0.35156 | 0.0 | 1.31 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0019994 | 0.0019994 | 0.0019994 | 0.0 | 0.01 Other | | 1.057 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 179410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179410 -198.23661 -198.23661 -8.3853238 57.440311 -41.597658 -40.998624 -198.23661 0 179500 -198.23693 -198.23693 1.3798387 1.305966 2.4856488 0.34790129 -198.23693 0 179600 -198.23695 -198.23695 0.43564662 0.96407302 -1.5624176 1.9052844 -198.23695 0 179700 -198.23695 -198.23695 -0.0070641498 -0.0081674239 -0.0095978603 -0.0034271652 -198.23695 0 179800 -198.23695 -198.23695 0.020201632 0.017111646 0.02525157 0.018241682 -198.23695 0 179900 -198.23695 -198.23695 0.00024927425 -0.0027054022 -0.0013558216 0.0048090466 -198.23695 0 180000 -198.23695 -198.23695 3.704853e-06 -1.0549074e-05 -2.0410292e-06 2.3704662e-05 -198.23695 0 180100 -198.23695 -198.23695 1.9214012e-06 5.9756609e-06 -2.5691009e-06 2.3576437e-06 -198.23695 0 180184 -198.23695 -198.23695 -8.18598e-09 -9.3190525e-09 -6.9455158e-09 -8.2933716e-09 -198.23695 0 Loop time of 25.692 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.236605753 -198.236950266 -198.236950266 Force two-norm initial, final = 0.335438 1.54205e-10 Force max component initial, final = 0.234011 3.795e-11 Final line search alpha, max atom move = 0.5 1.8975e-11 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.94 | 22.94 | 22.94 | 0.0 | 89.29 Neigh | 1.4069 | 1.4069 | 1.4069 | 0.0 | 5.48 Comm | 0.28985 | 0.28985 | 0.28985 | 0.0 | 1.13 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0018044 | 0.0018044 | 0.0018044 | 0.0 | 0.01 Other | | 1.053 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 162 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180184 -198.25944 -198.25944 -7.1360675 64.911773 -47.263913 -39.056062 -198.25944 0 180200 -198.25972 -198.25972 0.44893536 -1.0071945 0.41020498 1.9437956 -198.25972 0 180300 -198.25977 -198.25977 -0.35806349 -0.40843864 -0.32996781 -0.33578403 -198.25977 0 180400 -198.25978 -198.25978 -0.031346099 0.072331352 0.26935063 -0.43572028 -198.25978 0 180500 -198.25978 -198.25978 0.022478321 0.022349248 0.040970879 0.0041148361 -198.25978 0 180600 -198.25978 -198.25978 0.0012417527 0.0024799147 0.0010752699 0.00017007336 -198.25978 0 180700 -198.25978 -198.25978 -0.00034584262 -0.0011255985 -3.1395611e-05 0.00011946621 -198.25978 0 180800 -198.25978 -198.25978 9.2159928e-06 2.3427153e-05 2.9139866e-05 -2.4919041e-05 -198.25978 0 180890 -198.25978 -198.25978 -6.1794717e-11 -1.7220726e-07 -3.5380153e-07 5.2582341e-07 -198.25978 0 Loop time of 23.1492 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.259443382 -198.259778742 -198.259778742 Force two-norm initial, final = 0.365137 1.58104e-08 Force max component initial, final = 0.26443 3.41433e-09 Final line search alpha, max atom move = 0.5 1.70716e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.856 | 20.856 | 20.856 | 0.0 | 90.09 Neigh | 0.93506 | 0.93506 | 0.93506 | 0.0 | 4.04 Comm | 0.32598 | 0.32598 | 0.32598 | 0.0 | 1.41 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0018148 | 0.0018148 | 0.0018148 | 0.0 | 0.01 Other | | 1.03 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 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 : 180890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180890 -198.27746 -198.27746 -5.2519806 65.924765 -52.457205 -29.223503 -198.27746 0 180900 -198.27765 -198.27765 1.6489754 -0.99712398 3.0705741 2.8734761 -198.27765 0 181000 -198.2777 -198.2777 -0.18904891 1.8336225 -2.5903227 0.18955345 -198.2777 0 181100 -198.2777 -198.2777 -0.042662487 0.038106161 -0.34710866 0.18101504 -198.2777 0 181200 -198.27771 -198.27771 0.64950473 0.49180198 0.89743723 0.55927498 -198.27771 0 181300 -198.27771 -198.27771 -0.14142155 -0.18998452 -0.16456124 -0.069718897 -198.27771 0 181400 -198.27771 -198.27771 -0.06630868 0.021098429 -0.0021406307 -0.21788384 -198.27771 0 181500 -198.27771 -198.27771 0.020622444 -0.012487352 -0.0023807733 0.076735459 -198.27771 0 181600 -198.27771 -198.27771 -0.0003212553 -0.00033182668 -0.00026890194 -0.00036303727 -198.27771 0 181700 -198.27771 -198.27771 -2.2047901e-05 -4.9856368e-05 -6.1963714e-05 4.5676378e-05 -198.27771 0 181800 -198.27771 -198.27771 -1.2413678e-07 -3.1411146e-07 -2.7703555e-07 2.1873667e-07 -198.27771 0 181822 -198.27771 -198.27771 -1.7044632e-08 -2.0090656e-08 9.2613053e-09 -4.0304546e-08 -198.27771 0 Loop time of 29.6511 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.277455856 -198.277705914 -198.277705914 Force two-norm initial, final = 0.364117 2.03438e-10 Force max component initial, final = 0.26854 1.6419e-10 Final line search alpha, max atom move = 1 1.6419e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.125 | 27.125 | 27.125 | 0.0 | 91.48 Neigh | 0.52027 | 0.52027 | 0.52027 | 0.0 | 1.75 Comm | 0.56932 | 0.56932 | 0.56932 | 0.0 | 1.92 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.043112 | 0.043112 | 0.043112 | 0.0 | 0.15 Other | | 1.393 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 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 : 181822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181822 -198.28683 -198.28683 -4.4445506 61.124617 -55.883094 -18.575175 -198.28683 0 181900 -198.28697 -198.28697 -0.018093115 0.72169549 0.10269032 -0.87866516 -198.28697 0 182000 -198.28697 -198.28697 0.3887875 0.57680437 0.58815395 0.0014041613 -198.28697 0 182100 -198.28697 -198.28697 0.2209104 0.36945584 0.34841352 -0.055138172 -198.28697 0 182200 -198.28697 -198.28697 0.014945496 -0.35168436 0.37155109 0.024969763 -198.28697 0 182300 -198.28697 -198.28697 0.0015631874 0.061147662 -0.042184193 -0.014273907 -198.28697 0 182400 -198.28697 -198.28697 -0.003543265 0.01557515 0.012221186 -0.038426131 -198.28697 0 182500 -198.28697 -198.28697 0.024861668 0.045875693 0.044104447 -0.015395137 -198.28697 0 182600 -198.28697 -198.28697 0.030038667 0.03544793 0.060473745 -0.0058056733 -198.28697 0 182700 -198.28697 -198.28697 0.012917179 0.017647516 0.018207729 0.0028962906 -198.28697 0 182800 -198.28697 -198.28697 5.3732134e-06 -0.00037660041 0.0001574806 0.00023523945 -198.28697 0 182818 -198.28697 -198.28697 0.00147281 0.00095935114 0.00098641259 0.0024726663 -198.28697 0 Loop time of 31.386 on 1 procs for 996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.286828827 -198.286969721 -198.286969721 Force two-norm initial, final = 0.346007 1.67715e-05 Force max component initial, final = 0.248976 1.00722e-05 Final line search alpha, max atom move = 1 1.00722e-05 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.408 | 29.408 | 29.408 | 0.0 | 93.70 Neigh | 0.48104 | 0.48104 | 0.48104 | 0.0 | 1.53 Comm | 0.40928 | 0.40928 | 0.40928 | 0.0 | 1.30 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.023046 | 0.023046 | 0.023046 | 0.0 | 0.07 Other | | 1.064 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 182818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182818 -198.28404 -198.28404 2.5434383 55.787437 -55.587866 7.4307434 -198.28404 0 182900 -198.28414 -198.28414 0.15929291 0.043207869 0.070861547 0.36380932 -198.28414 0 183000 -198.28414 -198.28414 0.17438047 0.097028193 0.090313018 0.33580019 -198.28414 0 183100 -198.28414 -198.28414 0.17094853 0.09419811 0.10102036 0.31762711 -198.28414 0 183200 -198.28414 -198.28414 0.022934966 -0.0064054111 0.035272511 0.039937799 -198.28414 0 183300 -198.28414 -198.28414 -0.03131639 -0.028370655 -0.031163053 -0.034415462 -198.28414 0 183400 -198.28414 -198.28414 1.0663176e-05 -0.0030676143 0.0035728972 -0.00047329334 -198.28414 0 183500 -198.28414 -198.28414 2.1900565e-09 7.7141618e-09 -1.7913647e-08 1.6769655e-08 -198.28414 0 183531 -198.28414 -198.28414 5.2908896e-09 6.0217287e-09 -4.3353846e-10 1.0284478e-08 -198.28414 0 Loop time of 22.3108 on 1 procs for 713 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 = -198.284044483 -198.284136209 -198.284136209 Force two-norm initial, final = 0.322271 1.86649e-09 Force max component initial, final = 0.227228 5.05216e-10 Final line search alpha, max atom move = 0.5 2.52608e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.032 | 21.032 | 21.032 | 0.0 | 94.27 Neigh | 0.055118 | 0.055118 | 0.055118 | 0.0 | 0.25 Comm | 0.36415 | 0.36415 | 0.36415 | 0.0 | 1.63 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 0.01 Other | | 0.8577 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 10 Dangerous builds = 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 : 183531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183531 -198.26649 -198.26649 5.014231 41.900189 -55.651955 28.79446 -198.26649 0 183600 -198.26671 -198.26671 -0.070106118 0.36986457 -0.8210555 0.24087258 -198.26671 0 183700 -198.26672 -198.26672 -0.11298116 -0.95968702 1.0473812 -0.42663763 -198.26672 0 183800 -198.26672 -198.26672 0.29353885 0.15664586 0.072017532 0.65195317 -198.26672 0 183900 -198.26672 -198.26672 0.020904809 0.015045451 0.033062502 0.014606473 -198.26672 0 184000 -198.26672 -198.26672 0.034078048 0.052365872 0.062351063 -0.012482791 -198.26672 0 184100 -198.26672 -198.26672 0.02907757 0.028104195 0.029187362 0.029941152 -198.26672 0 184200 -198.26672 -198.26672 -0.048740403 -0.029632819 -0.071737778 -0.044850612 -198.26672 0 184300 -198.26672 -198.26672 -0.0099110764 0.0010218443 -0.01588758 -0.014867494 -198.26672 0 184400 -198.26672 -198.26672 0.034751707 0.032212363 0.030958052 0.041084704 -198.26672 0 184458 -198.26672 -198.26672 0.013218184 0.010470874 0.010261018 0.018922659 -198.26672 0 Loop time of 29.3536 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.266493518 -198.266716493 -198.266716493 Force two-norm initial, final = 0.308109 9.91926e-05 Force max component initial, final = 0.226683 7.70728e-05 Final line search alpha, max atom move = 1 7.70728e-05 Iterations, force evaluations = 927 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.037 | 27.037 | 27.037 | 0.0 | 92.11 Neigh | 0.52916 | 0.52916 | 0.52916 | 0.0 | 1.80 Comm | 0.52812 | 0.52812 | 0.52812 | 0.0 | 1.80 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.0022132 | 0.0022132 | 0.0022132 | 0.0 | 0.01 Other | | 1.256 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184458 -198.23293 -198.23293 12.824749 27.911029 -51.691651 62.25487 -198.23293 0 184500 -198.23348 -198.23348 -1.8415227 1.8696699 -3.5750541 -3.819184 -198.23348 0 184600 -198.23355 -198.23355 -2.4639634 -3.3324891 -2.2307343 -1.8286669 -198.23355 0 184700 -198.23356 -198.23356 -0.99097259 -0.22278105 -0.79212904 -1.9580077 -198.23356 0 184800 -198.23357 -198.23357 0.25967026 0.42706699 0.38615713 -0.034213344 -198.23357 0 184900 -198.23357 -198.23357 0.20189815 0.15010026 0.085408096 0.37018611 -198.23357 0 185000 -198.23357 -198.23357 0.262468 0.16974413 0.11827701 0.49938287 -198.23357 0 185100 -198.23357 -198.23357 -0.0062007006 0.00060441287 -9.7382922e-05 -0.019109132 -198.23357 0 185200 -198.23357 -198.23357 -0.0045680272 -0.011237386 -0.00026263763 -0.0022040583 -198.23357 0 185300 -198.23357 -198.23357 0.0084237198 0.0069698826 0.0064409898 0.011860287 -198.23357 0 185400 -198.23357 -198.23357 1.2893459e-05 5.5359381e-05 7.4079124e-05 -9.0758128e-05 -198.23357 0 185500 -198.23357 -198.23357 5.7611447e-05 3.6871941e-05 5.3306392e-05 8.2656008e-05 -198.23357 0 185600 -198.23357 -198.23357 1.1066127e-07 2.5437659e-08 1.7634999e-07 1.3019616e-07 -198.23357 0 185700 -198.23357 -198.23357 8.3979071e-10 6.0703696e-10 8.9754699e-10 1.0147882e-09 -198.23357 0 185800 -198.23357 -198.23357 -2.5603669e-10 5.7714685e-10 2.4182372e-10 -1.5870806e-09 -198.23357 0 185876 -198.23357 -198.23357 4.8033111e-11 -2.2409413e-11 5.3666583e-11 1.1284216e-10 -198.23357 0 Loop time of 46.5105 on 1 procs for 1418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.232926837 -198.233566093 -198.233566093 Force two-norm initial, final = 0.352086 1.05112e-12 Force max component initial, final = 0.253609 4.59624e-13 Final line search alpha, max atom move = 1 4.59624e-13 Iterations, force evaluations = 1418 2835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.651 | 41.651 | 41.651 | 0.0 | 89.55 Neigh | 2.0415 | 2.0415 | 2.0415 | 0.0 | 4.39 Comm | 0.80774 | 0.80774 | 0.80774 | 0.0 | 1.74 Output | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 0.00 Modify | 0.0040121 | 0.0040121 | 0.0040121 | 0.0 | 0.01 Other | | 2.006 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 269 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185876 -198.18406 -198.18406 15.66405 9.4409028 -47.447144 84.99839 -198.18406 0 185900 -198.18509 -198.18509 2.4097277 1.9103051 -2.4148225 7.7337004 -198.18509 0 186000 -198.18525 -198.18525 0.89903506 1.4124385 0.88855195 0.39611473 -198.18525 0 186100 -198.18528 -198.18528 1.0927578 1.4853349 0.82852027 0.96441809 -198.18528 0 186200 -198.18528 -198.18528 -0.33217124 -0.6940861 -0.10094445 -0.20148317 -198.18528 0 186300 -198.18528 -198.18528 -0.078012271 -0.1138557 -0.11867205 -0.001509061 -198.18528 0 186400 -198.18528 -198.18528 -0.0012498299 0.0015973138 -0.0084232821 0.0030764787 -198.18528 0 186500 -198.18528 -198.18528 -0.014360472 0.010643745 0.014722625 -0.068447786 -198.18528 0 186600 -198.18528 -198.18528 0.0018547588 0.033819133 -0.015969762 -0.012285095 -198.18528 0 186700 -198.18528 -198.18528 -0.00039425899 -0.00014604451 -0.0023121477 0.0012754152 -198.18528 0 186800 -198.18528 -198.18528 -2.3370789e-07 -3.2508567e-06 -9.6367934e-07 3.5134124e-06 -198.18528 0 186900 -198.18528 -198.18528 9.4042674e-07 7.6097943e-07 1.0541077e-06 1.0061931e-06 -198.18528 0 186904 -198.18528 -198.18528 -1.1240994e-07 3.4805944e-07 -5.2770803e-07 -1.5758123e-07 -198.18528 0 Loop time of 33.548 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184056411 -198.185280775 -198.185280775 Force two-norm initial, final = 0.404758 3.98967e-09 Force max component initial, final = 0.346303 2.1508e-09 Final line search alpha, max atom move = 1 2.1508e-09 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.029 | 30.029 | 30.029 | 0.0 | 89.51 Neigh | 1.4123 | 1.4123 | 1.4123 | 0.0 | 4.21 Comm | 0.56877 | 0.56877 | 0.56877 | 0.0 | 1.70 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.00 Modify | 0.0029182 | 0.0029182 | 0.0029182 | 0.0 | 0.01 Other | | 1.535 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 174 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186904 -198.12204 -198.12204 22.018323 -6.4265172 -41.216577 113.69806 -198.12204 0 187000 -198.12398 -198.12398 -0.0058840495 -0.99179308 -0.3426117 1.3167526 -198.12398 0 187100 -198.12403 -198.12403 -0.013159213 0.16523645 -0.35557364 0.15085955 -198.12403 0 187200 -198.12403 -198.12403 0.081156012 -0.01555076 0.078557798 0.180461 -198.12403 0 187300 -198.12403 -198.12403 0.16513365 0.25562448 0.22779766 0.011978809 -198.12403 0 187400 -198.12403 -198.12403 -0.037075525 -0.047557186 -0.10907484 0.045405454 -198.12403 0 187500 -198.12403 -198.12403 0.23944909 0.10806349 0.1186073 0.49167648 -198.12403 0 187600 -198.12404 -198.12404 -0.0014801854 -0.0058014035 -0.005613422 0.0069742693 -198.12404 0 187624 -198.12404 -198.12404 0.00010015434 -0.0031560845 0.00087611876 0.0025804287 -198.12404 0 Loop time of 23.7906 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.122044044 -198.124035029 -198.124035029 Force two-norm initial, final = 0.501859 2.55227e-05 Force max component initial, final = 0.463295 1.28638e-05 Final line search alpha, max atom move = 1 1.28638e-05 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.919 | 20.919 | 20.919 | 0.0 | 87.93 Neigh | 1.4295 | 1.4295 | 1.4295 | 0.0 | 6.01 Comm | 0.44957 | 0.44957 | 0.44957 | 0.0 | 1.89 Output | 0.02067 | 0.02067 | 0.02067 | 0.0 | 0.09 Modify | 0.0019979 | 0.0019979 | 0.0019979 | 0.0 | 0.01 Other | | 0.9696 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187624 -198.0505 -198.0505 24.808628 -23.340073 -35.079631 132.84559 -198.0505 0 187700 -198.05306 -198.05306 -2.7887174 0.60999155 -2.7697523 -6.2063915 -198.05306 0 187800 -198.05314 -198.05314 1.2053315 -2.0052293 3.0575579 2.5636659 -198.05314 0 187900 -198.05315 -198.05315 -0.15745581 -0.17248657 0.14779901 -0.44767986 -198.05315 0 188000 -198.05316 -198.05316 0.98847195 1.2851569 0.10544778 1.5748111 -198.05316 0 188100 -198.05316 -198.05316 0.25087806 0.11055493 0.09655669 0.54552257 -198.05316 0 188200 -198.05316 -198.05316 0.19415928 0.10156255 0.10423479 0.37668051 -198.05316 0 188300 -198.05316 -198.05316 -0.082699379 -0.003731517 -7.9754585e-05 -0.24428686 -198.05316 0 188400 -198.05316 -198.05316 -0.056291183 -0.0081366024 -0.030576636 -0.13016031 -198.05316 0 188500 -198.05316 -198.05316 -0.029299996 -0.013748662 -0.01460904 -0.059542285 -198.05316 0 188600 -198.05316 -198.05316 -0.011287862 0.0032481505 0.0041789472 -0.041290685 -198.05316 0 188700 -198.05316 -198.05316 -0.051610485 -0.024445915 -0.022058839 -0.1083267 -198.05316 0 188800 -198.05316 -198.05316 -0.040884179 -0.08897558 -0.09094293 0.057265973 -198.05316 0 188900 -198.05316 -198.05316 0.037697705 0.058204309 0.062353386 -0.0074645783 -198.05316 0 189000 -198.05316 -198.05316 0.0013248727 0.0018722427 0.0017252498 0.00037712577 -198.05316 0 189100 -198.05316 -198.05316 0.0016142831 0.0050781102 0.0052108016 -0.0054460625 -198.05316 0 189200 -198.05316 -198.05316 -0.039788422 -0.052605303 -0.053121231 -0.013638731 -198.05316 0 189300 -198.05316 -198.05316 0.0033790043 0.0024186403 0.0023737291 0.0053446435 -198.05316 0 189400 -198.05316 -198.05316 0.0026308929 0.002974897 0.0027259472 0.0021918344 -198.05316 0 189500 -198.05316 -198.05316 -0.0086381135 -0.0099457667 -0.0087191694 -0.0072494044 -198.05316 0 189600 -198.05316 -198.05316 -0.0013757029 -0.0021756658 -0.0010777825 -0.00087366052 -198.05316 0 189640 -198.05316 -198.05316 2.4944425e-05 5.4126847e-06 7.5253495e-06 6.1895242e-05 -198.05316 0 Loop time of 64.3046 on 1 procs for 2016 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.050497845 -198.053157492 -198.053157492 Force two-norm initial, final = 0.577888 1.2843e-06 Force max component initial, final = 0.541422 2.88192e-07 Final line search alpha, max atom move = 0.5 1.44096e-07 Iterations, force evaluations = 2016 4031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.896 | 58.896 | 58.896 | 0.0 | 91.59 Neigh | 1.8506 | 1.8506 | 1.8506 | 0.0 | 2.88 Comm | 1.0486 | 1.0486 | 1.0486 | 0.0 | 1.63 Output | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.00 Modify | 0.0053477 | 0.0053477 | 0.0053477 | 0.0 | 0.01 Other | | 2.503 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 202 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189640 -197.97353 -197.97353 27.772209 -34.924581 -28.951632 147.19284 -197.97353 0 189700 -197.97638 -197.97638 -0.96991309 -12.105012 -2.5731761 11.768448 -197.97638 0 189800 -197.9766 -197.9766 -0.90009721 -0.47780173 -0.49426183 -1.7282281 -197.9766 0 189900 -197.97663 -197.97663 -0.20744312 1.7471247 -1.419088 -0.95036611 -197.97663 0 190000 -197.97664 -197.97664 -0.65470553 -0.88678586 -0.50110658 -0.57622414 -197.97664 0 190100 -197.97664 -197.97664 -0.24563084 -0.25003062 -0.12405305 -0.36280884 -197.97664 0 190200 -197.97664 -197.97664 0.10819936 0.03749091 0.018395961 0.26871122 -197.97664 0 190300 -197.97664 -197.97664 0.12111866 0.049349111 0.071789931 0.24221695 -197.97664 0 190400 -197.97664 -197.97664 -0.073173211 -0.085644663 -0.096089255 -0.037785717 -197.97664 0 190500 -197.97664 -197.97664 0.059679385 0.085689131 0.04248112 0.050867904 -197.97664 0 190600 -197.97664 -197.97664 0.047359785 -0.038418767 0.013527443 0.16697068 -197.97664 0 190700 -197.97664 -197.97664 0.001933745 0.0044186009 0.0055716675 -0.0041890333 -197.97664 0 190800 -197.97664 -197.97664 -0.00029341936 0.00091797083 0.00018764659 -0.0019858755 -197.97664 0 190900 -197.97664 -197.97664 -2.4562642e-06 -2.3710524e-06 -2.5039638e-06 -2.4937764e-06 -197.97664 0 191000 -197.97664 -197.97664 3.2498198e-10 1.4314257e-09 9.4367163e-10 -1.4001514e-09 -197.97664 0 191100 -197.97664 -197.97664 -7.0992141e-10 -4.6470092e-10 -5.8554069e-10 -1.0795226e-09 -197.97664 0 191115 -197.97664 -197.97664 2.058955e-09 9.297696e-10 -3.1872549e-09 8.4343503e-09 -197.97664 0 Loop time of 48.2743 on 1 procs for 1475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.973532972 -197.976637666 -197.976637666 Force two-norm initial, final = 0.638486 3.73243e-11 Force max component initial, final = 0.600011 3.43706e-11 Final line search alpha, max atom move = 1 3.43706e-11 Iterations, force evaluations = 1475 2948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.651 | 43.651 | 43.651 | 0.0 | 90.42 Neigh | 2.3324 | 2.3324 | 2.3324 | 0.0 | 4.83 Comm | 0.66788 | 0.66788 | 0.66788 | 0.0 | 1.38 Output | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.00 Modify | 0.0204 | 0.0204 | 0.0204 | 0.0 | 0.04 Other | | 1.602 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 252 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 191115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191115 -197.89515 -197.89515 27.84426 -47.063089 -22.572546 153.16841 -197.89515 0 191200 -197.89821 -197.89821 -2.0229494 -2.7236986 -4.8803017 1.5351521 -197.89821 0 191300 -197.89833 -197.89833 -5.7934625 -4.776414 -3.2347317 -9.3692417 -197.89833 0 191400 -197.89836 -197.89836 -1.2765851 -0.046996355 -1.1275581 -2.6552008 -197.89836 0 191500 -197.89838 -197.89838 1.6471006 3.2700393 2.4360037 -0.76474115 -197.89838 0 191600 -197.89838 -197.89838 0.0071020927 0.035395833 0.059295737 -0.073385292 -197.89838 0 191700 -197.89838 -197.89838 -0.030170647 -0.029809885 -0.029851091 -0.030850965 -197.89838 0 191800 -197.89838 -197.89838 -0.12103508 -0.099988734 -0.098728574 -0.16438794 -197.89838 0 191900 -197.89838 -197.89838 0.011097239 0.023214059 0.014488659 -0.0044110024 -197.89838 0 192000 -197.89838 -197.89838 -0.0028878008 -0.0027091433 -0.0031525247 -0.0028017345 -197.89838 0 192100 -197.89838 -197.89838 -0.0052668972 -0.0068528082 -0.0021637029 -0.0067841805 -197.89838 0 192200 -197.89838 -197.89838 -4.5294073e-05 -3.0318699e-05 -5.3284007e-05 -5.2279514e-05 -197.89838 0 192291 -197.89838 -197.89838 1.7946505e-08 5.4895001e-09 -7.0348001e-08 1.1869802e-07 -197.89838 0 Loop time of 39.9194 on 1 procs for 1176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.895148047 -197.898383948 -197.898383948 Force two-norm initial, final = 0.670427 5.67123e-10 Force max component initial, final = 0.624458 4.83801e-10 Final line search alpha, max atom move = 1 4.83801e-10 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.442 | 34.442 | 34.442 | 0.0 | 86.28 Neigh | 2.7539 | 2.7539 | 2.7539 | 0.0 | 6.90 Comm | 0.93257 | 0.93257 | 0.93257 | 0.0 | 2.34 Output | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.00 Modify | 0.0034349 | 0.0034349 | 0.0034349 | 0.0 | 0.01 Other | | 1.787 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 340 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 192291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192291 -197.81888 -197.81888 26.626162 -52.321395 -17.824015 150.0239 -197.81888 0 192300 -197.82105 -197.82105 8.6290193 72.56584 7.7529496 -54.431732 -197.82105 0 192400 -197.82189 -197.82189 2.1868011 0.80149532 -0.12118357 5.8800915 -197.82189 0 192500 -197.82194 -197.82194 -1.1891339 -1.8589439 -1.4617597 -0.24669802 -197.82194 0 192600 -197.82195 -197.82195 0.11191762 0.084834396 -0.086345784 0.33726424 -197.82195 0 192700 -197.82195 -197.82195 0.04751299 0.097165966 0.08215907 -0.036786067 -197.82195 0 192800 -197.82195 -197.82195 0.0074030662 -0.066553202 -0.049647611 0.13841001 -197.82195 0 192900 -197.82195 -197.82195 0.17059574 0.033409514 -0.1702494 0.64862712 -197.82195 0 193000 -197.82195 -197.82195 -0.00071072047 -0.0011189003 -0.001107506 9.4244875e-05 -197.82195 0 193046 -197.82195 -197.82195 -0.00054907095 -0.0006222954 0.00038773962 -0.0014126571 -197.82195 0 Loop time of 25.5168 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.818879379 -197.8219468 -197.8219468 Force two-norm initial, final = 0.662433 9.08354e-06 Force max component initial, final = 0.611806 5.75957e-06 Final line search alpha, max atom move = 1 5.75957e-06 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.449 | 22.449 | 22.449 | 0.0 | 87.98 Neigh | 1.3844 | 1.3844 | 1.3844 | 0.0 | 5.43 Comm | 0.56356 | 0.56356 | 0.56356 | 0.0 | 2.21 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0021396 | 0.0021396 | 0.0021396 | 0.0 | 0.01 Other | | 1.117 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 205 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193046 -197.74752 -197.74752 25.151683 -52.811099 -13.523165 141.78931 -197.74752 0 193100 -197.75001 -197.75001 2.8701451 2.0318581 0.83377339 5.7448037 -197.75001 0 193200 -197.75019 -197.75019 -0.25175469 -0.98739072 -0.42649167 0.65861833 -197.75019 0 193300 -197.75021 -197.75021 -1.3809861 -0.86693799 -1.5710566 -1.7049637 -197.75021 0 193400 -197.75021 -197.75021 -0.46969015 -1.062084 0.075050373 -0.42203682 -197.75021 0 193500 -197.75021 -197.75021 -0.26578022 -0.42877253 -0.53323982 0.16467169 -197.75021 0 193600 -197.75021 -197.75021 -0.13071345 -0.22075301 -0.22639278 0.055005436 -197.75021 0 193700 -197.75021 -197.75021 -0.15107846 -0.29188214 -0.26272303 0.10136979 -197.75021 0 193800 -197.75021 -197.75021 0.025207314 0.035748474 0.0089295176 0.030943951 -197.75021 0 193900 -197.75021 -197.75021 0.00037782893 0.0017424118 -0.0050931395 0.0044842144 -197.75021 0 193952 -197.75021 -197.75021 0.0052708355 0.0032482768 0.0083426359 0.0042215938 -197.75021 0 Loop time of 30.2915 on 1 procs for 906 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.747520958 -197.750214693 -197.750214693 Force two-norm initial, final = 0.629361 4.7234e-05 Force max component initial, final = 0.578381 3.40382e-05 Final line search alpha, max atom move = 1 3.40382e-05 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.939 | 26.939 | 26.939 | 0.0 | 88.93 Neigh | 1.7368 | 1.7368 | 1.7368 | 0.0 | 5.73 Comm | 0.42556 | 0.42556 | 0.42556 | 0.0 | 1.40 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.0025606 | 0.0025606 | 0.0025606 | 0.0 | 0.01 Other | | 1.187 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 214 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193952 -197.68337 -197.68337 22.282449 -51.188983 -10.796347 128.83268 -197.68337 0 194000 -197.68537 -197.68537 -0.12808373 -0.81084208 1.6878994 -1.2613085 -197.68537 0 194100 -197.68551 -197.68551 1.0459288 1.2702934 -0.72923642 2.5967296 -197.68551 0 194200 -197.68554 -197.68554 0.91717597 0.44388315 1.3058647 1.00178 -197.68554 0 194300 -197.68554 -197.68554 -0.18217948 -0.23588064 -0.43762516 0.12696735 -197.68554 0 194400 -197.68554 -197.68554 -0.031575412 -0.046694869 -0.051846788 0.0038154207 -197.68554 0 194500 -197.68554 -197.68554 -0.024812677 -0.022122874 -0.022244216 -0.030070942 -197.68554 0 194600 -197.68554 -197.68554 0.062474505 0.050842463 0.051782469 0.084798584 -197.68554 0 194700 -197.68554 -197.68554 0.010835859 0.016729439 0.015366274 0.0004118637 -197.68554 0 194800 -197.68554 -197.68554 0.0062645265 0.01270384 -0.0010902722 0.007180012 -197.68554 0 194900 -197.68554 -197.68554 0.0037936133 -0.0034173513 0.00067447721 0.014123714 -197.68554 0 195000 -197.68554 -197.68554 0.0004407607 -0.0014615044 0.0035217587 -0.0007379722 -197.68554 0 195100 -197.68554 -197.68554 3.8806724e-06 -1.225865e-06 8.7168488e-06 4.1510334e-06 -197.68554 0 195200 -197.68554 -197.68554 1.891797e-07 4.4827795e-07 -3.1439336e-07 4.3365452e-07 -197.68554 0 195300 -197.68554 -197.68554 -2.8442322e-08 -4.5481797e-08 9.3313015e-09 -4.9176472e-08 -197.68554 0 195400 -197.68554 -197.68554 2.5797528e-08 4.1435174e-08 1.5307969e-08 2.064944e-08 -197.68554 0 195500 -197.68554 -197.68554 7.0614387e-09 1.1078433e-08 2.2180451e-09 7.8878385e-09 -197.68554 0 195593 -197.68554 -197.68554 -6.1688564e-09 1.7815073e-09 -9.5872309e-09 -1.0700845e-08 -197.68554 0 Loop time of 53.3327 on 1 procs for 1641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.683372743 -197.685541483 -197.685541483 Force two-norm initial, final = 0.575967 6.08917e-11 Force max component initial, final = 0.525673 4.36551e-11 Final line search alpha, max atom move = 1 4.36551e-11 Iterations, force evaluations = 1641 3281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.923 | 47.923 | 47.923 | 0.0 | 89.86 Neigh | 2.0653 | 2.0653 | 2.0653 | 0.0 | 3.87 Comm | 0.99922 | 0.99922 | 0.99922 | 0.0 | 1.87 Output | 0.021128 | 0.021128 | 0.021128 | 0.0 | 0.04 Modify | 0.0037847 | 0.0037847 | 0.0037847 | 0.0 | 0.01 Other | | 2.32 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 251 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195593 -197.62807 -197.62807 20.279336 -44.290967 -7.8463875 112.97536 -197.62807 0 195600 -197.62915 -197.62915 -7.7547796 -14.545501 -3.3701707 -5.3486675 -197.62915 0 195700 -197.62963 -197.62963 -2.8167593 -5.4401238 1.6799582 -4.6901123 -197.62963 0 195800 -197.62966 -197.62966 0.88256034 1.4752517 1.5096058 -0.33717653 -197.62966 0 195900 -197.62969 -197.62969 -0.70008774 -1.5817936 -1.2238765 0.70540682 -197.62969 0 196000 -197.62969 -197.62969 0.2629972 0.30186453 0.18557202 0.30155507 -197.62969 0 196100 -197.62969 -197.62969 0.066752342 0.13236072 0.055278561 0.012617743 -197.62969 0 196200 -197.62969 -197.62969 0.00055590466 0.010928617 0.005429902 -0.014690805 -197.62969 0 196300 -197.62969 -197.62969 -4.843519e-06 0.0001328923 -0.0001500209 2.5980386e-06 -197.62969 0 196342 -197.62969 -197.62969 2.226155e-06 -2.1475894e-06 7.7646371e-06 1.0614172e-06 -197.62969 0 Loop time of 26.1643 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.628067461 -197.629688833 -197.629688833 Force two-norm initial, final = 0.503614 1.03683e-06 Force max component initial, final = 0.461082 2.08033e-07 Final line search alpha, max atom move = 0.5 1.04017e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.154 | 22.154 | 22.154 | 0.0 | 84.67 Neigh | 2.6422 | 2.6422 | 2.6422 | 0.0 | 10.10 Comm | 0.3751 | 0.3751 | 0.3751 | 0.0 | 1.43 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.0017307 | 0.0017307 | 0.0017307 | 0.0 | 0.01 Other | | 0.9914 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 300 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 196342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196342 -197.58301 -197.58301 16.15508 -37.583564 -6.2468772 92.295681 -197.58301 0 196400 -197.58403 -197.58403 1.6143385 4.1065686 0.68007435 0.056372706 -197.58403 0 196500 -197.58407 -197.58407 0.5800086 0.94273612 1.0820162 -0.28472656 -197.58407 0 196600 -197.58408 -197.58408 -0.026444401 -0.13279693 -0.14915503 0.20261875 -197.58408 0 196700 -197.58408 -197.58408 0.012208782 0.0061666176 0.0058254855 0.024634244 -197.58408 0 196800 -197.58408 -197.58408 -0.16186318 -0.12085601 -0.13981793 -0.2249156 -197.58408 0 196900 -197.58408 -197.58408 0.041309016 0.047781577 0.034017458 0.042128013 -197.58408 0 197000 -197.58408 -197.58408 0.060684823 0.067746622 0.044642058 0.069665789 -197.58408 0 197100 -197.58408 -197.58408 0.0015081116 0.0051252927 -0.00034745184 -0.00025350618 -197.58408 0 197200 -197.58408 -197.58408 0.0012695995 0.0091018536 -0.0036191772 -0.0016738778 -197.58408 0 197300 -197.58408 -197.58408 0.00023658671 0.00019663448 0.00012662656 0.00038649907 -197.58408 0 197399 -197.58408 -197.58408 -6.8613808e-10 1.2322027e-07 -6.012234e-08 -6.5156341e-08 -197.58408 0 Loop time of 34.8199 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.583010738 -197.584084874 -197.584084874 Force two-norm initial, final = 0.413516 5.44986e-09 Force max component initial, final = 0.376766 1.46608e-09 Final line search alpha, max atom move = 0.5 7.3304e-10 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.087 | 31.087 | 31.087 | 0.0 | 89.28 Neigh | 1.8702 | 1.8702 | 1.8702 | 0.0 | 5.37 Comm | 0.47904 | 0.47904 | 0.47904 | 0.0 | 1.38 Output | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.00 Modify | 0.023035 | 0.023035 | 0.023035 | 0.0 | 0.07 Other | | 1.36 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 208 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197399 -197.54917 -197.54917 12.341751 -29.109392 -3.5173188 69.651964 -197.54917 0 197400 -197.54922 -197.54922 -7.1609692 -9.7129006 -3.0329489 -8.7370582 -197.54922 0 197500 -197.54976 -197.54976 1.8557903 0.73234686 1.3807567 3.4542674 -197.54976 0 197600 -197.54977 -197.54977 -0.069806134 -0.29097522 -0.23764148 0.31919831 -197.54977 0 197700 -197.54978 -197.54978 -0.06669995 -0.16644924 -0.1395038 0.10585318 -197.54978 0 197800 -197.54978 -197.54978 0.19165963 0.25531707 0.10922581 0.21043602 -197.54978 0 197900 -197.54978 -197.54978 0.010761242 0.0046272389 0.011763269 0.015893219 -197.54978 0 198000 -197.54978 -197.54978 -0.0027699401 -0.013146843 -0.0031418484 0.0079788707 -197.54978 0 198100 -197.54978 -197.54978 -0.00024442523 -0.00052722703 -0.0003529 0.00014685135 -197.54978 0 198200 -197.54978 -197.54978 0.00016748723 0.0011885487 0.0010579067 -0.0017439937 -197.54978 0 198300 -197.54978 -197.54978 2.2275571e-06 4.9700007e-06 2.4439228e-05 -2.2726558e-05 -197.54978 0 198400 -197.54978 -197.54978 1.4005133e-06 2.8114178e-06 1.5942987e-06 -2.0417664e-07 -197.54978 0 198500 -197.54978 -197.54978 1.5392106e-09 1.9486894e-08 5.1377991e-09 -2.0007062e-08 -197.54978 0 198600 -197.54978 -197.54978 -4.4473056e-08 -2.8900072e-08 -7.9138233e-08 -2.5380864e-08 -197.54978 0 198603 -197.54978 -197.54978 7.0381957e-09 -5.1405155e-09 1.3179344e-08 1.3075759e-08 -197.54978 0 Loop time of 39.211 on 1 procs for 1204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.549167036 -197.549776207 -197.549776207 Force two-norm initial, final = 0.312969 8.48762e-11 Force max component initial, final = 0.284383 5.38152e-11 Final line search alpha, max atom move = 1 5.38152e-11 Iterations, force evaluations = 1204 2407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.169 | 35.169 | 35.169 | 0.0 | 89.69 Neigh | 1.6825 | 1.6825 | 1.6825 | 0.0 | 4.29 Comm | 0.7002 | 0.7002 | 0.7002 | 0.0 | 1.79 Output | 0.00059175 | 0.00059175 | 0.00059175 | 0.0 | 0.00 Modify | 0.039608 | 0.039608 | 0.039608 | 0.0 | 0.10 Other | | 1.619 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 190 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198603 -197.52719 -197.52719 8.7516299 -18.261657 -1.4499544 45.966501 -197.52719 0 198700 -197.52745 -197.52745 0.91027307 1.1794186 1.5638653 -0.012464688 -197.52745 0 198800 -197.52745 -197.52745 0.1040054 0.037933091 0.062158857 0.21192426 -197.52745 0 198900 -197.52745 -197.52745 0.096974899 0.0082140332 0.053074775 0.22963589 -197.52745 0 199000 -197.52745 -197.52745 0.02137618 0.023328899 0.023983372 0.016816269 -197.52745 0 199100 -197.52745 -197.52745 0.0078013481 0.00040016448 0.0065838959 0.016419984 -197.52745 0 199200 -197.52745 -197.52745 -0.020803483 -0.034629711 -0.034683521 0.0069027831 -197.52745 0 199300 -197.52745 -197.52745 0.00036049613 4.8061174e-05 0.00028132214 0.00075210507 -197.52745 0 199366 -197.52745 -197.52745 2.0438664e-06 4.7792213e-06 1.2818164e-06 7.056146e-08 -197.52745 0 Loop time of 24.544 on 1 procs for 763 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.527189144 -197.527454196 -197.527454196 Force two-norm initial, final = 0.204961 2.49422e-07 Force max component initial, final = 0.187703 6.62273e-08 Final line search alpha, max atom move = 0.5 3.31137e-08 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.955 | 21.955 | 21.955 | 0.0 | 89.45 Neigh | 1.0032 | 1.0032 | 1.0032 | 0.0 | 4.09 Comm | 0.29019 | 0.29019 | 0.29019 | 0.0 | 1.18 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0019078 | 0.0019078 | 0.0019078 | 0.0 | 0.01 Other | | 1.293 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 199366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199366 -197.51734 -197.51734 2.835104 -9.835136 -0.9078942 19.248342 -197.51734 0 199400 -197.5174 -197.5174 0.15177325 0.11967645 -0.18210638 0.51774968 -197.5174 0 199500 -197.5174 -197.5174 0.054960092 0.027731031 0.026182797 0.11096645 -197.5174 0 199600 -197.5174 -197.5174 0.019460603 -0.13303376 -0.13890968 0.33032525 -197.5174 0 199700 -197.5174 -197.5174 -0.036825279 -0.049522337 -0.033650528 -0.027302972 -197.5174 0 199800 -197.5174 -197.5174 0.00046516069 -0.0031034771 -0.017693876 0.022192835 -197.5174 0 199900 -197.5174 -197.5174 0.014828122 0.011979173 0.021847927 0.010657267 -197.5174 0 200000 -197.5174 -197.5174 0.0080116536 0.0084300392 0.0039323196 0.011672602 -197.5174 0 200100 -197.5174 -197.5174 0.020370058 0.030820964 0.014451528 0.015837682 -197.5174 0 200200 -197.5174 -197.5174 0.00070432831 0.0055405982 0.004416475 -0.0078440882 -197.5174 0 200300 -197.5174 -197.5174 0.0039645534 0.0038385132 0.0046639577 0.0033911893 -197.5174 0 200400 -197.5174 -197.5174 3.5614454e-05 -0.0012032011 -0.00072190065 0.0020319451 -197.5174 0 200404 -197.5174 -197.5174 0.00023278376 0.0013747391 0.0019711626 -0.0026475504 -197.5174 0 Loop time of 32.7427 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.517342483 -197.517399915 -197.517399915 Force two-norm initial, final = 0.0897769 1.85708e-05 Force max component initial, final = 0.078608 1.08121e-05 Final line search alpha, max atom move = 1 1.08121e-05 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.728 | 30.728 | 30.728 | 0.0 | 93.85 Neigh | 0.24124 | 0.24124 | 0.24124 | 0.0 | 0.74 Comm | 0.52294 | 0.52294 | 0.52294 | 0.0 | 1.60 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.00 Modify | 0.0030694 | 0.0030694 | 0.0030694 | 0.0 | 0.01 Other | | 1.247 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 200404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200404 -197.51983 -197.51983 -1.1363774 1.7099897 -0.65371712 -4.4654046 -197.51983 0 200500 -197.51984 -197.51984 0.15911015 0.28402085 0.1958084 -0.0024988178 -197.51984 0 200600 -197.51984 -197.51984 -0.072042906 0.01981734 0.01868093 -0.25462699 -197.51984 0 200700 -197.51984 -197.51984 -0.12669646 -0.046593389 -0.052038621 -0.28145738 -197.51984 0 200800 -197.51984 -197.51984 0.02278609 0.047761058 0.021686146 -0.001088933 -197.51984 0 200900 -197.51984 -197.51984 0.00080029201 -0.00030522516 0.01348559 -0.010779488 -197.51984 0 201000 -197.51984 -197.51984 0.016100732 0.00086933818 0.013234681 0.034198178 -197.51984 0 201100 -197.51984 -197.51984 0.0040903056 -0.00057587468 0.00050583847 0.012340953 -197.51984 0 201200 -197.51984 -197.51984 -0.00029062465 -0.0010109267 -0.00024990464 0.00038895742 -197.51984 0 201300 -197.51984 -197.51984 -0.0019994027 -0.0037528872 0.0018542951 -0.004099616 -197.51984 0 201400 -197.51984 -197.51984 -0.00043583503 -0.0006858726 -0.00020384412 -0.00041778838 -197.51984 0 201500 -197.51984 -197.51984 -1.358372e-07 -2.5859886e-05 2.2865664e-05 2.5867101e-06 -197.51984 0 201504 -197.51984 -197.51984 -4.820748e-08 4.3544074e-05 -5.1164952e-05 7.4762549e-06 -197.51984 0 Loop time of 34.4255 on 1 procs for 1100 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.519833692 -197.519843066 -197.519843066 Force two-norm initial, final = 0.0207174 3.28923e-07 Force max component initial, final = 0.0182369 2.08959e-07 Final line search alpha, max atom move = 1 2.08959e-07 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.263 | 32.263 | 32.263 | 0.0 | 93.72 Neigh | 0.097091 | 0.097091 | 0.097091 | 0.0 | 0.28 Comm | 0.4845 | 0.4845 | 0.4845 | 0.0 | 1.41 Output | 0.016809 | 0.016809 | 0.016809 | 0.0 | 0.05 Modify | 0.060144 | 0.060144 | 0.060144 | 0.0 | 0.17 Other | | 1.504 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 201504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201504 -197.53458 -197.53458 -6.2683828 12.098233 0.37448673 -31.277868 -197.53458 0 201600 -197.5347 -197.5347 -0.42609328 -0.95214413 -0.49763734 0.17150164 -197.5347 0 201700 -197.5347 -197.5347 0.049990193 0.060385854 0.015235854 0.074348871 -197.5347 0 201800 -197.5347 -197.5347 -0.11281382 -0.24981656 -0.25312235 0.16449746 -197.5347 0 201900 -197.5347 -197.5347 -0.010300146 -0.020733353 -0.0057164192 -0.0044506654 -197.5347 0 202000 -197.5347 -197.5347 0.0050595053 0.0054692768 -0.0044108952 0.014120134 -197.5347 0 202100 -197.5347 -197.5347 -3.2901558e-05 -4.8141167e-06 -4.6231098e-05 -4.765946e-05 -197.5347 0 202200 -197.5347 -197.5347 -2.568479e-06 3.0809489e-06 -8.656292e-06 -2.1300938e-06 -197.5347 0 202300 -197.5347 -197.5347 3.5750386e-09 -3.7895424e-08 -1.6968217e-08 6.5588757e-08 -197.5347 0 202400 -197.5347 -197.5347 -7.6342604e-09 -3.1616971e-09 -2.7079118e-08 7.3380343e-09 -197.5347 0 202463 -197.5347 -197.5347 5.5706327e-10 4.1463292e-10 7.6032989e-10 4.96227e-10 -197.5347 0 Loop time of 30.436 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.534577963 -197.534698815 -197.534698815 Force two-norm initial, final = 0.138841 6.64891e-12 Force max component initial, final = 0.127738 3.10503e-12 Final line search alpha, max atom move = 1 3.10503e-12 Iterations, force evaluations = 959 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.194 | 28.194 | 28.194 | 0.0 | 92.63 Neigh | 0.41292 | 0.41292 | 0.41292 | 0.0 | 1.36 Comm | 0.42539 | 0.42539 | 0.42539 | 0.0 | 1.40 Output | 0.00042129 | 0.00042129 | 0.00042129 | 0.0 | 0.00 Modify | 0.0027575 | 0.0027575 | 0.0027575 | 0.0 | 0.01 Other | | 1.4 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 202463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202463 -197.56131 -197.56131 -8.4266434 23.580902 3.4557553 -52.316588 -197.56131 0 202500 -197.56164 -197.56164 0.24575134 1.4593993 0.39969247 -1.1218377 -197.56164 0 202600 -197.56167 -197.56167 -1.1431808 -1.6057978 -2.1699379 0.34619335 -197.56167 0 202700 -197.56167 -197.56167 0.64613034 1.0079844 0.66202823 0.26837838 -197.56167 0 202800 -197.56167 -197.56167 -0.26948144 -0.22253733 -0.2241346 -0.36177238 -197.56167 0 202900 -197.56167 -197.56167 0.10621093 0.057480091 0.16148404 0.099668662 -197.56167 0 203000 -197.56167 -197.56167 0.0035368947 0.0046543544 0.0077186725 -0.0017623427 -197.56167 0 203100 -197.56167 -197.56167 0.0025807629 0.0025853055 0.0037349345 0.0014220488 -197.56167 0 203200 -197.56167 -197.56167 3.1557173e-05 0.00015330508 0.00017804797 -0.00023668152 -197.56167 0 203300 -197.56167 -197.56167 0.00043894289 0.00042262379 0.00050264386 0.00039156102 -197.56167 0 203400 -197.56167 -197.56167 3.2456721e-06 2.3540833e-06 3.5666576e-06 3.8162753e-06 -197.56167 0 203500 -197.56167 -197.56167 3.6968243e-09 2.591365e-08 -1.0570459e-08 -4.2527178e-09 -197.56167 0 203600 -197.56167 -197.56167 1.8026109e-10 8.3038197e-11 -1.6142028e-10 6.1916534e-10 -197.56167 0 203700 -197.56167 -197.56167 2.1764976e-10 2.2400264e-10 4.436455e-10 -1.4698856e-11 -197.56167 0 203702 -197.56167 -197.56167 1.8267613e-09 8.847547e-10 5.4102097e-10 4.0545081e-09 -197.56167 0 Loop time of 39.974 on 1 procs for 1239 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.561307147 -197.561674264 -197.561674264 Force two-norm initial, final = 0.238166 1.75323e-11 Force max component initial, final = 0.213645 1.65584e-11 Final line search alpha, max atom move = 1 1.65584e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.264 | 36.264 | 36.264 | 0.0 | 90.72 Neigh | 1.4165 | 1.4165 | 1.4165 | 0.0 | 3.54 Comm | 0.67585 | 0.67585 | 0.67585 | 0.0 | 1.69 Output | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.00 Modify | 0.0035932 | 0.0035932 | 0.0035932 | 0.0 | 0.01 Other | | 1.614 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 203702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203702 -197.59954 -197.59954 -14.390684 29.323727 3.8484793 -76.344258 -197.59954 0 203800 -197.60027 -197.60027 0.26682083 3.8485883 -0.91223432 -2.1358915 -197.60027 0 203900 -197.60029 -197.60029 3.8854266 5.3987212 3.9044029 2.3531557 -197.60029 0 204000 -197.6003 -197.6003 -0.042344679 0.035568124 0.05316298 -0.21576514 -197.6003 0 204100 -197.6003 -197.6003 -0.089100524 -0.087036563 -0.092295606 -0.087969402 -197.6003 0 204200 -197.6003 -197.6003 -0.0065503602 -0.001582259 0.0077693511 -0.025838173 -197.6003 0 204300 -197.6003 -197.6003 8.8742333e-05 -0.0052042156 -0.0095790907 0.015049533 -197.6003 0 204400 -197.6003 -197.6003 0.0082895802 0.0063948677 0.0097058409 0.008768032 -197.6003 0 204500 -197.6003 -197.6003 2.8096179e-06 2.2670635e-05 1.0064466e-05 -2.4306247e-05 -197.6003 0 204600 -197.6003 -197.6003 1.0829005e-06 4.6255862e-06 4.1654886e-06 -5.5423735e-06 -197.6003 0 204677 -197.6003 -197.6003 3.7429936e-09 5.7875017e-09 8.2566274e-09 -2.8151483e-09 -197.6003 0 Loop time of 32.8358 on 1 procs for 975 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.599543546 -197.600303324 -197.600303324 Force two-norm initial, final = 0.339142 1.15248e-10 Force max component initial, final = 0.311735 3.37102e-11 Final line search alpha, max atom move = 1 3.37102e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.975 | 28.975 | 28.975 | 0.0 | 88.24 Neigh | 2.0198 | 2.0198 | 2.0198 | 0.0 | 6.15 Comm | 0.53669 | 0.53669 | 0.53669 | 0.0 | 1.63 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.01919 | 0.01919 | 0.01919 | 0.0 | 0.06 Other | | 1.285 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 248 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204677 -197.64861 -197.64861 -16.731295 38.190752 7.7043015 -96.088939 -197.64861 0 204700 -197.64965 -197.64965 -3.4286164 -5.4777012 -3.0263866 -1.7817616 -197.64965 0 204800 -197.64981 -197.64981 1.0663135 1.0096007 1.4461675 0.74317236 -197.64981 0 204900 -197.64983 -197.64983 -1.5974612 -2.7070101 -2.6026572 0.51728368 -197.64983 0 205000 -197.64984 -197.64984 0.12494216 0.0097479771 0.0082727938 0.3568057 -197.64984 0 205100 -197.64984 -197.64984 0.05081125 0.023417957 0.015467592 0.1135482 -197.64984 0 205200 -197.64984 -197.64984 -0.015677668 -0.093493193 -0.015513093 0.06197328 -197.64984 0 205300 -197.64984 -197.64984 -0.0026197804 0.0013610872 -0.0018200002 -0.0074004282 -197.64984 0 205400 -197.64984 -197.64984 -4.2263434e-05 0.00171567 -0.0014037714 -0.00043868894 -197.64984 0 205500 -197.64984 -197.64984 -4.6106837e-08 1.923288e-08 4.1740364e-08 -1.9929376e-07 -197.64984 0 205600 -197.64984 -197.64984 -1.426552e-08 -3.8429281e-08 -2.978404e-08 2.5416762e-08 -197.64984 0 205693 -197.64984 -197.64984 -6.0874506e-10 -4.8955562e-10 -1.2951282e-09 -4.1551397e-11 -197.64984 0 Loop time of 34.3785 on 1 procs for 1016 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.648610575 -197.649841435 -197.649841435 Force two-norm initial, final = 0.429442 5.78473e-12 Force max component initial, final = 0.392294 5.28674e-12 Final line search alpha, max atom move = 1 5.28674e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.096 | 30.096 | 30.096 | 0.0 | 87.54 Neigh | 2.4204 | 2.4204 | 2.4204 | 0.0 | 7.04 Comm | 0.62387 | 0.62387 | 0.62387 | 0.0 | 1.81 Output | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.00 Modify | 0.0029747 | 0.0029747 | 0.0029747 | 0.0 | 0.01 Other | | 1.235 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 274 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205693 -197.70742 -197.70742 -19.615589 45.045708 9.6098261 -113.5023 -197.70742 0 205700 -197.70859 -197.70859 7.2634883 14.425158 5.4529779 1.912329 -197.70859 0 205800 -197.70909 -197.70909 2.0717406 0.88306009 1.9677176 3.3644442 -197.70909 0 205900 -197.70914 -197.70914 1.7531797 3.4312236 2.6475004 -0.81918489 -197.70914 0 206000 -197.70918 -197.70918 -0.86529555 -1.6725777 0.14441504 -1.067724 -197.70918 0 206100 -197.70918 -197.70918 0.90297238 0.85804718 0.1919896 1.6588804 -197.70918 0 206200 -197.70918 -197.70918 -0.088249001 -0.16779533 -0.13900907 0.042057394 -197.70918 0 206300 -197.70918 -197.70918 -0.13535209 -0.2643301 -0.29056973 0.14884358 -197.70918 0 206400 -197.70918 -197.70918 0.026746447 0.018812264 0.0345776 0.026849477 -197.70918 0 206500 -197.70918 -197.70918 0.02313722 -0.05877694 -0.02288962 0.15107822 -197.70918 0 206600 -197.70918 -197.70918 0.00084806233 0.0018901174 -7.063795e-05 0.00072470759 -197.70918 0 206700 -197.70918 -197.70918 0.00021582056 0.00018158073 0.00030704133 0.00015883961 -197.70918 0 206750 -197.70918 -197.70918 -1.4607271e-07 -4.3210137e-06 -1.1746943e-05 1.5629739e-05 -197.70918 0 Loop time of 36.3479 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.707422077 -197.709182582 -197.709182582 Force two-norm initial, final = 0.507305 4.25058e-07 Force max component initial, final = 0.463295 1.05239e-07 Final line search alpha, max atom move = 0.5 5.26194e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.299 | 31.299 | 31.299 | 0.0 | 86.11 Neigh | 2.8911 | 2.8911 | 2.8911 | 0.0 | 7.95 Comm | 0.77274 | 0.77274 | 0.77274 | 0.0 | 2.13 Output | 0.02097 | 0.02097 | 0.02097 | 0.0 | 0.06 Modify | 0.0028963 | 0.0028963 | 0.0028963 | 0.0 | 0.01 Other | | 1.361 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 360 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 206750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206750 -197.77451 -197.77451 -22.405719 47.910845 12.355221 -127.48322 -197.77451 0 206800 -197.77665 -197.77665 -10.563923 -21.677956 -12.131309 2.1174954 -197.77665 0 206900 -197.77677 -197.77677 1.1526786 1.9476624 2.4286471 -0.91827375 -197.77677 0 207000 -197.77678 -197.77678 0.26690582 0.30883383 0.34275661 0.14912703 -197.77678 0 207100 -197.77678 -197.77678 0.32525025 0.10373502 0.096460556 0.77555517 -197.77678 0 207200 -197.77679 -197.77679 0.012974022 0.22231005 0.25228952 -0.43567751 -197.77679 0 207300 -197.77679 -197.77679 0.17216826 0.3601906 0.3675938 -0.21127962 -197.77679 0 207400 -197.77679 -197.77679 0.081592155 0.19872318 0.19571659 -0.14966331 -197.77679 0 207500 -197.77679 -197.77679 -0.038680989 -0.032637436 -0.069756157 -0.013649374 -197.77679 0 207600 -197.77679 -197.77679 0.0053663011 -0.068560778 0.037693792 0.046965889 -197.77679 0 207700 -197.77679 -197.77679 0.020019058 0.014602417 0.020807967 0.02464679 -197.77679 0 207800 -197.77679 -197.77679 0.0012925952 0.00027935476 0.0012817371 0.0023166936 -197.77679 0 207900 -197.77679 -197.77679 -0.0002257359 -0.00023083943 -0.00024663257 -0.0001997357 -197.77679 0 208000 -197.77679 -197.77679 -3.0222934e-08 1.1985495e-07 -1.9391998e-07 -1.6603766e-08 -197.77679 0 208100 -197.77679 -197.77679 -2.842755e-09 -7.7546355e-09 -9.8102003e-09 9.0365709e-09 -197.77679 0 208200 -197.77679 -197.77679 -1.4280549e-10 -9.2930905e-10 1.7217879e-10 3.2871379e-10 -197.77679 0 208300 -197.77679 -197.77679 4.9177988e-10 -2.6702974e-10 1.0248335e-09 7.1753592e-10 -197.77679 0 208400 -197.77679 -197.77679 -5.0580767e-10 -7.3646379e-10 -4.8115588e-10 -2.9980334e-10 -197.77679 0 208478 -197.77679 -197.77679 1.5174318e-10 3.589776e-10 7.4081972e-11 2.2169958e-11 -197.77679 0 Loop time of 55.5773 on 1 procs for 1728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.77451033 -197.776786431 -197.776786431 Force two-norm initial, final = 0.566436 1.61232e-12 Force max component initial, final = 0.520243 1.46423e-12 Final line search alpha, max atom move = 1 1.46423e-12 Iterations, force evaluations = 1728 3456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.989 | 49.989 | 49.989 | 0.0 | 89.95 Neigh | 1.7548 | 1.7548 | 1.7548 | 0.0 | 3.16 Comm | 0.97963 | 0.97963 | 0.97963 | 0.0 | 1.76 Output | 0.041457 | 0.041457 | 0.041457 | 0.0 | 0.07 Modify | 0.044932 | 0.044932 | 0.044932 | 0.0 | 0.08 Other | | 2.767 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 194 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208478 -197.84787 -197.84787 -24.685628 48.606375 14.708285 -137.37154 -197.84787 0 208500 -197.8501 -197.8501 32.521821 32.801118 32.35058 32.413765 -197.8501 0 208600 -197.85049 -197.85049 3.1589266 1.4775816 -0.44812915 8.4473272 -197.85049 0 208700 -197.85056 -197.85056 0.25434421 1.0438639 3.7809614 -4.0617927 -197.85056 0 208800 -197.85058 -197.85058 -0.12190633 0.79400482 -0.28741125 -0.87231255 -197.85058 0 208900 -197.85058 -197.85058 -0.12439229 -0.088411422 -0.19315961 -0.09160583 -197.85058 0 209000 -197.85058 -197.85058 -0.087514644 -0.055924612 -0.021907418 -0.1847119 -197.85058 0 209100 -197.85058 -197.85058 -0.2331692 -0.144136 -0.1512411 -0.40413049 -197.85058 0 209200 -197.85058 -197.85058 -0.043740152 -0.050421015 -0.049143534 -0.031655906 -197.85058 0 209300 -197.85058 -197.85058 -0.1568045 -0.10781858 -0.1095703 -0.25302463 -197.85058 0 209400 -197.85058 -197.85058 -0.093342639 -0.062695152 -0.064584328 -0.15274844 -197.85058 0 209500 -197.85058 -197.85058 -0.011208473 -0.0036284722 -0.0034557816 -0.026541164 -197.85058 0 209600 -197.85058 -197.85058 -0.0077437318 -0.00031060885 -0.0079245629 -0.014996024 -197.85058 0 209700 -197.85058 -197.85058 -0.0013087908 -0.0015523187 -0.0019865172 -0.00038753657 -197.85058 0 209800 -197.85058 -197.85058 -0.0015436088 -0.00025584689 -0.00086973252 -0.003505247 -197.85058 0 209900 -197.85058 -197.85058 0.0022200584 0.0026284778 0.00069802141 0.0033336759 -197.85058 0 210000 -197.85058 -197.85058 0.00058977289 0.0005279235 0.00065271449 0.00058868068 -197.85058 0 210100 -197.85058 -197.85058 0.00044269284 0.00034316713 0.00031465552 0.00067025587 -197.85058 0 210200 -197.85058 -197.85058 0.00011492235 5.0215705e-05 4.495698e-05 0.00024959435 -197.85058 0 210300 -197.85058 -197.85058 8.882665e-08 -2.2279201e-06 6.5235585e-08 2.4291644e-06 -197.85058 0 210345 -197.85058 -197.85058 -2.6616907e-09 -4.7459517e-09 -1.4464588e-09 -1.7926618e-09 -197.85058 0 Loop time of 61.2989 on 1 procs for 1867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.847866536 -197.850582553 -197.850582553 Force two-norm initial, final = 0.606736 2.61599e-10 Force max component initial, final = 0.560454 6.13531e-11 Final line search alpha, max atom move = 0.5 3.06765e-11 Iterations, force evaluations = 1867 3734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.88 | 54.88 | 54.88 | 0.0 | 89.53 Neigh | 2.9571 | 2.9571 | 2.9571 | 0.0 | 4.82 Comm | 0.89345 | 0.89345 | 0.89345 | 0.0 | 1.46 Output | 0.00092149 | 0.00092149 | 0.00092149 | 0.0 | 0.00 Modify | 0.041214 | 0.041214 | 0.041214 | 0.0 | 0.07 Other | | 2.526 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 362 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210345 -197.92495 -197.92495 -25.054098 46.675534 18.615573 -140.4534 -197.92495 0 210400 -197.92763 -197.92763 12.646368 25.485201 -1.6989643 14.152867 -197.92763 0 210500 -197.9279 -197.9279 -4.0072772 -8.3549561 -4.6895428 1.0226674 -197.9279 0 210600 -197.92793 -197.92793 0.095817195 -0.69422263 0.18772341 0.79395081 -197.92793 0 210700 -197.92794 -197.92794 0.24388913 0.08186446 0.46211173 0.1876912 -197.92794 0 210800 -197.92794 -197.92794 -0.11952969 -0.11216477 -0.17956917 -0.066855125 -197.92794 0 210900 -197.92794 -197.92794 -0.096991309 -0.19239079 -0.15459383 0.056010694 -197.92794 0 211000 -197.92794 -197.92794 -0.085215922 -0.15583246 -0.16389342 0.064078112 -197.92794 0 211100 -197.92794 -197.92794 0.086721744 0.11294229 0.11762312 0.029599821 -197.92794 0 211200 -197.92794 -197.92794 -0.016450273 0.027674627 0.049268422 -0.12629387 -197.92794 0 211300 -197.92794 -197.92794 0.002309587 0.0013527706 -0.00067477897 0.0062507693 -197.92794 0 211400 -197.92794 -197.92794 0.0011030048 0.029131557 0.01183359 -0.037656133 -197.92794 0 211500 -197.92794 -197.92794 0.00099033286 0.0012340143 0.0016994852 3.7498986e-05 -197.92794 0 211600 -197.92794 -197.92794 0.0034224306 0.003587683 0.0032637058 0.003415903 -197.92794 0 211700 -197.92794 -197.92794 0.00023065221 -7.3338813e-05 -0.00023450662 0.00099980206 -197.92794 0 211785 -197.92794 -197.92794 0.0040847148 0.0052210075 0.0048216441 0.0022114927 -197.92794 0 Loop time of 46.6082 on 1 procs for 1440 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.924950697 -197.927939927 -197.927939927 Force two-norm initial, final = 0.61826 3.09979e-05 Force max component initial, final = 0.572877 2.12836e-05 Final line search alpha, max atom move = 1 2.12836e-05 Iterations, force evaluations = 1440 2880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.671 | 42.671 | 42.671 | 0.0 | 91.55 Neigh | 1.5949 | 1.5949 | 1.5949 | 0.0 | 3.42 Comm | 0.6909 | 0.6909 | 0.6909 | 0.0 | 1.48 Output | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.00 Modify | 0.0035982 | 0.0035982 | 0.0035982 | 0.0 | 0.01 Other | | 1.647 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 208 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 : 211785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211785 -198.00268 -198.00268 -25.952876 40.324719 23.487059 -141.67041 -198.00268 0 211800 -198.00501 -198.00501 -0.094254611 8.3892573 -6.7175555 -1.9544656 -198.00501 0 211900 -198.00563 -198.00563 -1.2162819 -4.8179667 1.2762855 -0.10716436 -198.00563 0 212000 -198.00571 -198.00571 -0.84281403 1.5786076 -5.7069688 1.5999192 -198.00571 0 212100 -198.00573 -198.00573 -0.36493868 -0.24293007 -0.037855644 -0.81403032 -198.00573 0 212200 -198.00574 -198.00574 -0.13401428 -0.2000652 -0.19054702 -0.011430627 -198.00574 0 212300 -198.00574 -198.00574 -0.13465156 -0.22172487 -0.23985118 0.057621371 -198.00574 0 212400 -198.00574 -198.00574 0.13154081 0.2576874 0.2005708 -0.063635765 -198.00574 0 212500 -198.00574 -198.00574 0.05453784 0.089937563 0.084587199 -0.010911243 -198.00574 0 212600 -198.00574 -198.00574 -0.043077479 0.021052658 -0.30014791 0.14986282 -198.00574 0 212700 -198.00574 -198.00574 0.0029292244 0.0045564989 0.0027413952 0.0014897791 -198.00574 0 212800 -198.00574 -198.00574 -0.0077100882 -0.016625689 0.00048643799 -0.0069910137 -198.00574 0 212900 -198.00574 -198.00574 0.034201084 0.039108917 0.039127474 0.02436686 -198.00574 0 213000 -198.00574 -198.00574 0.018079259 0.018812558 0.018869911 0.016555308 -198.00574 0 213100 -198.00574 -198.00574 -0.00074678961 0.00018075557 -0.0016065373 -0.00081458713 -198.00574 0 213200 -198.00574 -198.00574 2.7662878e-05 0.00058984528 -0.00059948734 9.2630692e-05 -198.00574 0 213285 -198.00574 -198.00574 7.6685219e-06 -4.7104074e-05 8.4868962e-05 -1.4759322e-05 -198.00574 0 Loop time of 49.0612 on 1 procs for 1500 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.002679015 -198.005735991 -198.005735991 Force two-norm initial, final = 0.618064 4.27607e-07 Force max component initial, final = 0.57768 3.45972e-07 Final line search alpha, max atom move = 1 3.45972e-07 Iterations, force evaluations = 1500 2996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.643 | 43.643 | 43.643 | 0.0 | 88.96 Neigh | 2.5137 | 2.5137 | 2.5137 | 0.0 | 5.12 Comm | 0.75087 | 0.75087 | 0.75087 | 0.0 | 1.53 Output | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.00 Modify | 0.060548 | 0.060548 | 0.060548 | 0.0 | 0.12 Other | | 2.092 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 274 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213285 -198.07745 -198.07745 -22.678091 31.087261 30.060527 -129.18206 -198.07745 0 213300 -198.07969 -198.07969 44.988288 62.122394 23.8485 48.99397 -198.07969 0 213400 -198.08021 -198.08021 3.3745905 1.5208832 4.915273 3.6876155 -198.08021 0 213500 -198.08025 -198.08025 0.45898367 0.75974322 -0.051292907 0.6685007 -198.08025 0 213600 -198.08026 -198.08026 -0.028607796 0.14225176 -0.05924227 -0.16883288 -198.08026 0 213700 -198.08026 -198.08026 -0.028258283 0.017681537 0.010667478 -0.11312387 -198.08026 0 213800 -198.08026 -198.08026 -0.11823624 -0.1122402 -0.10550264 -0.13696588 -198.08026 0 213900 -198.08026 -198.08026 0.083985609 0.048584632 -0.0085912226 0.21196342 -198.08026 0 214000 -198.08026 -198.08026 0.033701353 0.097052356 -0.10077214 0.10482384 -198.08026 0 214100 -198.08026 -198.08026 0.28342626 -0.041815439 0.41329572 0.47879851 -198.08026 0 214200 -198.08026 -198.08026 0.12650011 0.14250713 0.10477382 0.13221937 -198.08026 0 214300 -198.08026 -198.08026 -0.092732941 0.010704149 -0.14161656 -0.14728641 -198.08026 0 214400 -198.08026 -198.08026 0.013168069 0.026285605 0.023846419 -0.010627816 -198.08026 0 214500 -198.08026 -198.08026 -0.006864519 -0.020643701 -0.011027805 0.011077948 -198.08026 0 214600 -198.08026 -198.08026 -0.00084331255 -0.0045856844 0.0020180719 3.7674889e-05 -198.08026 0 214700 -198.08026 -198.08026 0.0073633879 0.0012899757 0.0096333231 0.011166865 -198.08026 0 214800 -198.08026 -198.08026 -7.2749714e-05 -0.00042713606 -0.00017365976 0.00038254668 -198.08026 0 214900 -198.08026 -198.08026 -2.3081029e-06 -2.1877915e-06 -2.4133703e-06 -2.323147e-06 -198.08026 0 215000 -198.08026 -198.08026 -1.6369938e-07 -2.2157839e-08 3.5238124e-08 -5.0417843e-07 -198.08026 0 215100 -198.08026 -198.08026 1.6936516e-07 2.5504273e-07 1.3412493e-07 1.1892783e-07 -198.08026 0 215129 -198.08026 -198.08026 -5.9061888e-09 -5.0668578e-10 -1.0294053e-08 -6.9178277e-09 -198.08026 0 Loop time of 58.355 on 1 procs for 1844 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.077448143 -198.080257082 -198.080257082 Force two-norm initial, final = 0.565112 5.5287e-11 Force max component initial, final = 0.526621 4.19574e-11 Final line search alpha, max atom move = 1 4.19574e-11 Iterations, force evaluations = 1844 3687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.916 | 53.916 | 53.916 | 0.0 | 92.39 Neigh | 1.2253 | 1.2253 | 1.2253 | 0.0 | 2.10 Comm | 0.96796 | 0.96796 | 0.96796 | 0.0 | 1.66 Output | 0.00086284 | 0.00086284 | 0.00086284 | 0.0 | 0.00 Modify | 0.004545 | 0.004545 | 0.004545 | 0.0 | 0.01 Other | | 2.241 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215129 -198.14529 -198.14529 -20.266093 18.119527 36.089714 -115.00752 -198.14529 0 215200 -198.14744 -198.14744 -3.5011417 -5.5087826 -3.6373305 -1.3573122 -198.14744 0 215300 -198.14752 -198.14752 0.14936594 -0.17778947 1.0200215 -0.39413418 -198.14752 0 215400 -198.14754 -198.14754 -0.43425533 -2.2445765 -1.5396662 2.4814768 -198.14754 0 215500 -198.14754 -198.14754 0.15038951 -0.015017278 0.10336976 0.36281606 -198.14754 0 215600 -198.14754 -198.14754 -0.12773338 -0.25321138 -0.11239192 -0.017596852 -198.14754 0 215700 -198.14754 -198.14754 0.37004594 0.34931839 0.32564019 0.43517924 -198.14754 0 215800 -198.14754 -198.14754 0.01333623 0.11980037 -0.226665 0.14687332 -198.14754 0 215900 -198.14754 -198.14754 0.0077940412 0.0070502728 0.0076899183 0.0086419324 -198.14754 0 216000 -198.14754 -198.14754 -0.019370276 -0.030662258 -0.026087073 -0.0013614962 -198.14754 0 216100 -198.14754 -198.14754 -0.0082497765 -0.012693944 -0.0088410349 -0.0032143505 -198.14754 0 216200 -198.14754 -198.14754 -0.0093321799 -0.016870431 -0.00085449815 -0.01027161 -198.14754 0 216300 -198.14754 -198.14754 -0.00088156683 -0.0015538217 -0.00028569466 -0.00080518413 -198.14754 0 216400 -198.14754 -198.14754 0.0002442962 0.00019034401 0.00023683519 0.00030570939 -198.14754 0 216500 -198.14754 -198.14754 -0.00012695694 -2.8668205e-05 -0.00018848114 -0.00016372147 -198.14754 0 216557 -198.14754 -198.14754 -2.0878927e-07 2.0717093e-07 1.6956314e-07 -1.0031019e-06 -198.14754 0 Loop time of 46.2773 on 1 procs for 1428 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 = -198.145288959 -198.147540324 -198.147540324 Force two-norm initial, final = 0.505726 1.1362e-08 Force max component initial, final = 0.468783 4.08986e-09 Final line search alpha, max atom move = 0.5 2.04493e-09 Iterations, force evaluations = 1428 2855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.426 | 41.426 | 41.426 | 0.0 | 89.52 Neigh | 2.2162 | 2.2162 | 2.2162 | 0.0 | 4.79 Comm | 0.802 | 0.802 | 0.802 | 0.0 | 1.73 Output | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.00 Modify | 0.019706 | 0.019706 | 0.019706 | 0.0 | 0.04 Other | | 1.813 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 230 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216557 -198.20219 -198.20219 -16.914859 2.5066592 42.204123 -95.45536 -198.20219 0 216600 -198.20366 -198.20366 -8.8526185 -8.2263038 -5.5144327 -12.817119 -198.20366 0 216700 -198.20376 -198.20376 -1.8124256 -6.2689155 -4.7076879 5.5393267 -198.20376 0 216800 -198.20378 -198.20378 -1.2307174 -0.96402471 -0.23251075 -2.4956167 -198.20378 0 216900 -198.20378 -198.20378 0.16422224 0.078375666 0.13749971 0.27679135 -198.20378 0 217000 -198.20378 -198.20378 0.2047269 0.15108059 0.10747558 0.35562452 -198.20378 0 217100 -198.20378 -198.20378 -0.059178807 -0.05924982 0.023834519 -0.14212112 -198.20378 0 217200 -198.20378 -198.20378 -0.027694538 -0.043382699 -0.038768309 -0.00093260532 -198.20378 0 217288 -198.20378 -198.20378 8.1482937e-05 1.3534297e-05 -0.00011156126 0.00034247577 -198.20378 0 Loop time of 24.7035 on 1 procs for 731 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.202187414 -198.203780412 -198.203780412 Force two-norm initial, final = 0.432744 3.25524e-06 Force max component initial, final = 0.389012 1.39603e-06 Final line search alpha, max atom move = 0.5 6.98014e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.494 | 21.494 | 21.494 | 0.0 | 87.01 Neigh | 1.88 | 1.88 | 1.88 | 0.0 | 7.61 Comm | 0.41902 | 0.41902 | 0.41902 | 0.0 | 1.70 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0017636 | 0.0017636 | 0.0017636 | 0.0 | 0.01 Other | | 0.9083 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 228 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217288 -198.24509 -198.24509 -12.418065 -14.258597 47.588597 -70.584195 -198.24509 0 217300 -198.24575 -198.24575 -1.6344402 -4.9833274 -5.1965571 5.2765641 -198.24575 0 217400 -198.24598 -198.24598 -0.61711999 -0.36647479 0.061676564 -1.5465618 -198.24598 0 217500 -198.24601 -198.24601 -0.11851896 -0.1814834 -0.12903878 -0.045034693 -198.24601 0 217600 -198.24602 -198.24602 0.27084716 0.46327186 0.71250749 -0.36323787 -198.24602 0 217700 -198.24602 -198.24602 0.22743623 -0.050123735 0.083116827 0.64931558 -198.24602 0 217800 -198.24602 -198.24602 0.26046207 0.20049002 0.14049529 0.44040091 -198.24602 0 217900 -198.24602 -198.24602 0.11569855 0.19533634 0.044141341 0.10761795 -198.24602 0 218000 -198.24602 -198.24602 0.020252216 0.028991478 0.014387238 0.017377931 -198.24602 0 218081 -198.24602 -198.24602 0.0014903787 0.0052113456 0.0045182481 -0.0052584576 -198.24602 0 Loop time of 26.5328 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.245086734 -198.246019346 -198.246019346 Force two-norm initial, final = 0.356733 6.43977e-05 Force max component initial, final = 0.287609 2.14306e-05 Final line search alpha, max atom move = 1 2.14306e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.034 | 23.034 | 23.034 | 0.0 | 86.81 Neigh | 2.0163 | 2.0163 | 2.0163 | 0.0 | 7.60 Comm | 0.60668 | 0.60668 | 0.60668 | 0.0 | 2.29 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0018489 | 0.0018489 | 0.0018489 | 0.0 | 0.01 Other | | 0.8739 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 216 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218081 -198.27229 -198.27229 -8.2167405 -30.021157 51.370102 -45.999167 -198.27229 0 218100 -198.27263 -198.27263 3.5031261 -3.2801732 -1.9153071 15.704859 -198.27263 0 218200 -198.2727 -198.2727 -0.45899936 1.182325 -1.1344033 -1.4249198 -198.2727 0 218300 -198.2727 -198.2727 0.16391208 -1.0723403 0.83886192 0.72521464 -198.2727 0 218400 -198.27271 -198.27271 0.30719118 0.11645737 0.071713703 0.73340246 -198.27271 0 218500 -198.27271 -198.27271 -0.10021832 0.0033506513 0.038186058 -0.34219168 -198.27271 0 218600 -198.27271 -198.27271 -0.17609948 -0.049338434 -0.0650782 -0.41388182 -198.27271 0 218700 -198.27271 -198.27271 -0.15495714 -0.065705579 -0.061603059 -0.33756279 -198.27271 0 218800 -198.27271 -198.27271 0.10482682 0.049311451 0.044698985 0.22047002 -198.27271 0 218900 -198.27271 -198.27271 0.21691321 0.084422311 0.10719484 0.45912248 -198.27271 0 219000 -198.27271 -198.27271 0.16360745 0.094138103 0.082830792 0.31385345 -198.27271 0 219100 -198.27271 -198.27271 0.16367367 0.093051846 0.10652108 0.29144807 -198.27271 0 219200 -198.27271 -198.27271 0.0077544578 0.011764023 0.011050229 0.00044912129 -198.27271 0 219300 -198.27271 -198.27271 -0.054386348 -0.10298886 -0.1001357 0.039965523 -198.27271 0 219400 -198.27271 -198.27271 -0.061784578 -0.12339469 -0.11545974 0.05350069 -198.27271 0 219500 -198.27271 -198.27271 0.0019579252 0.0024533983 0.0028438111 0.00057656614 -198.27271 0 219600 -198.27271 -198.27271 -0.0031055525 0.0020178643 -0.0050644305 -0.0062700913 -198.27271 0 219672 -198.27271 -198.27271 8.8627891e-07 3.0628663e-06 4.2267004e-06 -4.63073e-06 -198.27271 0 Loop time of 50.6479 on 1 procs for 1591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.272288245 -198.272708812 -198.272708812 Force two-norm initial, final = 0.308788 7.76699e-07 Force max component initial, final = 0.209292 1.81682e-07 Final line search alpha, max atom move = 0.5 9.08412e-08 Iterations, force evaluations = 1591 3182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.119 | 47.119 | 47.119 | 0.0 | 93.03 Neigh | 1.0774 | 1.0774 | 1.0774 | 0.0 | 2.13 Comm | 0.86585 | 0.86585 | 0.86585 | 0.0 | 1.71 Output | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.00 Modify | 0.019928 | 0.019928 | 0.019928 | 0.0 | 0.04 Other | | 1.565 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 142 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 : 219672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219672 -198.28387 -198.28387 -2.8093997 -45.256353 55.177495 -18.349341 -198.28387 0 219700 -198.28399 -198.28399 -0.88090936 1.1206294 -1.5532315 -2.210126 -198.28399 0 219800 -198.284 -198.284 -0.30143883 -0.46916789 -0.41695798 -0.018190603 -198.284 0 219900 -198.284 -198.284 -0.37130991 -0.63593406 -0.65756348 0.1795678 -198.284 0 220000 -198.284 -198.284 -0.20225534 -0.36803328 -0.341885 0.10315227 -198.284 0 220100 -198.284 -198.284 -0.026102048 0.0036173717 0.013757508 -0.095681024 -198.284 0 220200 -198.284 -198.284 0.0030495984 0.013889438 -0.024292364 0.019551721 -198.284 0 220300 -198.284 -198.284 0.0053038332 -0.030208587 0.025592424 0.020527663 -198.284 0 220400 -198.284 -198.284 -0.0021405729 -0.0027047662 -0.0029190086 -0.00079794396 -198.284 0 220463 -198.284 -198.284 0.0027657265 0.002509293 -0.0015370988 0.0073249852 -198.284 0 Loop time of 25.0594 on 1 procs for 791 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.283869685 -198.284003692 -198.284003692 Force two-norm initial, final = 0.300631 3.33255e-05 Force max component initial, final = 0.224765 2.984e-05 Final line search alpha, max atom move = 1 2.984e-05 Iterations, force evaluations = 791 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.119 | 23.119 | 23.119 | 0.0 | 92.26 Neigh | 0.48902 | 0.48902 | 0.48902 | 0.0 | 1.95 Comm | 0.41182 | 0.41182 | 0.41182 | 0.0 | 1.64 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.01801 | 0.01801 | 0.01801 | 0.0 | 0.07 Other | | 1.021 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 220463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220463 -198.28163 -198.28163 -0.26085076 -60.044381 55.689861 3.5719676 -198.28163 0 220500 -198.28172 -198.28172 -0.15330865 0.029541153 0.027439407 -0.5169065 -198.28172 0 220600 -198.28172 -198.28172 -0.072127 -0.064174809 -0.070725663 -0.081480528 -198.28172 0 220700 -198.28172 -198.28172 -0.018383928 -0.022140515 -0.0088365531 -0.024174715 -198.28172 0 220800 -198.28172 -198.28172 -0.017201945 -0.016251302 -0.01387026 -0.021484274 -198.28172 0 220900 -198.28172 -198.28172 -0.0066460282 -0.0096695609 -0.0077012906 -0.002567233 -198.28172 0 221000 -198.28172 -198.28172 -0.014071559 -0.020501066 -0.021122337 -0.00059127522 -198.28172 0 221100 -198.28172 -198.28172 -0.011738592 -0.019025804 -0.017639612 0.0014496405 -198.28172 0 221143 -198.28172 -198.28172 0.0080078295 -0.000328787 0.0015495155 0.02280276 -198.28172 0 Loop time of 21.1432 on 1 procs for 680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.281625589 -198.281719016 -198.281719016 Force two-norm initial, final = 0.333955 9.32932e-05 Force max component initial, final = 0.244584 9.28828e-05 Final line search alpha, max atom move = 1 9.28828e-05 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.875 | 19.875 | 19.875 | 0.0 | 94.00 Neigh | 0.12841 | 0.12841 | 0.12841 | 0.0 | 0.61 Comm | 0.23483 | 0.23483 | 0.23483 | 0.0 | 1.11 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.021906 | 0.021906 | 0.021906 | 0.0 | 0.10 Other | | 0.8829 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 221143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221143 -198.26651 -198.26651 3.31573 -2.8663781 -11.566888 24.380457 -198.26651 0 221200 -198.26661 -198.26661 0.76660715 1.1364278 0.10418521 1.0592084 -198.26661 0 221300 -198.26662 -198.26662 0.36416239 0.025095647 0.027156088 1.0402354 -198.26662 0 221400 -198.26662 -198.26662 0.36392046 0.13868902 0.16221974 0.79085261 -198.26662 0 221500 -198.26662 -198.26662 -0.021344535 -0.043816876 -0.040467787 0.020251057 -198.26662 0 221600 -198.26662 -198.26662 0.023058349 0.027326287 0.029565757 0.012283003 -198.26662 0 221700 -198.26662 -198.26662 -0.038157937 -0.020153037 -0.03348253 -0.060838244 -198.26662 0 221800 -198.26662 -198.26662 0.022423412 0.010690686 0.014865089 0.041714462 -198.26662 0 221900 -198.26662 -198.26662 -0.0053273392 0.0015001225 -0.0059316695 -0.011550471 -198.26662 0 221991 -198.26662 -198.26662 -0.0026382089 -0.00090944712 -0.0015821187 -0.0054230609 -198.26662 0 Loop time of 26.7844 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.26650651 -198.266621557 -198.266621557 Force two-norm initial, final = 0.112668 2.41986e-05 Force max component initial, final = 0.0993106 2.20884e-05 Final line search alpha, max atom move = 1 2.20884e-05 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.858 | 24.858 | 24.858 | 0.0 | 92.81 Neigh | 0.51682 | 0.51682 | 0.51682 | 0.0 | 1.93 Comm | 0.35032 | 0.35032 | 0.35032 | 0.0 | 1.31 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.03855 | 0.03855 | 0.03855 | 0.0 | 0.14 Other | | 1.02 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 64 Dangerous builds = 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 : 221991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221991 -198.25069 -198.25069 5.0604343 -64.583832 53.226916 26.538218 -198.25069 0 222000 -198.25086 -198.25086 -0.17835606 0.25169493 1.3578029 -2.144566 -198.25086 0 222100 -198.2509 -198.2509 -0.11943675 1.3478555 -0.13539678 -1.570769 -198.2509 0 222200 -198.25091 -198.25091 -0.20726525 -0.23874697 -0.2610324 -0.12201638 -198.25091 0 222300 -198.25091 -198.25091 0.18161393 0.36015566 -0.21827147 0.4029576 -198.25091 0 222400 -198.25091 -198.25091 0.0024820671 0.016443414 0.0061078715 -0.015105084 -198.25091 0 222500 -198.25091 -198.25091 -0.0058156053 -0.015034893 -0.040257156 0.037845233 -198.25091 0 222600 -198.25091 -198.25091 0.0081493734 -0.0046975933 0.021615987 0.0075297261 -198.25091 0 222700 -198.25091 -198.25091 -6.5061659e-05 -0.0051398863 0.0050819682 -0.00013726684 -198.25091 0 222800 -198.25091 -198.25091 -6.5706112e-07 -1.8324844e-05 -2.3914195e-05 4.0267855e-05 -198.25091 0 222900 -198.25091 -198.25091 -3.0505701e-08 -2.6117346e-08 -3.1914812e-08 -3.3484944e-08 -198.25091 0 223000 -198.25091 -198.25091 6.7183825e-09 7.5383352e-09 5.698819e-09 6.9179932e-09 -198.25091 0 223007 -198.25091 -198.25091 -9.4987685e-09 -7.5538428e-09 -6.6100176e-09 -1.4332445e-08 -198.25091 0 Loop time of 32.0115 on 1 procs for 1016 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.250686946 -198.250909495 -198.250909495 Force two-norm initial, final = 0.358407 7.27113e-11 Force max component initial, final = 0.263081 5.83793e-11 Final line search alpha, max atom move = 1 5.83793e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.977 | 29.977 | 29.977 | 0.0 | 93.65 Neigh | 0.27294 | 0.27294 | 0.27294 | 0.0 | 0.85 Comm | 0.43127 | 0.43127 | 0.43127 | 0.0 | 1.35 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.0022857 | 0.0022857 | 0.0022857 | 0.0 | 0.01 Other | | 1.327 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 52 Dangerous builds = 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 : 223007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223007 -198.22825 -198.22825 7.0058409 -68.297847 49.540074 39.775296 -198.22825 0 223100 -198.22859 -198.22859 -1.9107681 -5.3274163 -2.4238717 2.0189837 -198.22859 0 223200 -198.2286 -198.2286 -0.10761201 -0.2995804 -0.18602758 0.16277195 -198.2286 0 223300 -198.2286 -198.2286 0.45447741 0.43619598 0.39882863 0.52840761 -198.2286 0 223400 -198.2286 -198.2286 -0.091957415 -0.12607822 -0.041751038 -0.10804299 -198.2286 0 223500 -198.2286 -198.2286 -0.0021112785 -0.10547131 0.069751622 0.02938585 -198.2286 0 223600 -198.2286 -198.2286 0.0032983949 0.016349142 -0.010590403 0.0041364449 -198.2286 0 223700 -198.2286 -198.2286 -0.0040790534 0.0004095705 -0.0028374505 -0.0098092803 -198.2286 0 223800 -198.2286 -198.2286 1.8457464e-05 3.3855796e-05 1.7262382e-06 1.9790359e-05 -198.2286 0 223900 -198.2286 -198.2286 3.2550833e-06 -1.4568365e-05 2.4547078e-05 -2.1346318e-07 -198.2286 0 224000 -198.2286 -198.2286 4.5945898e-07 6.0616036e-07 4.6959846e-07 3.026181e-07 -198.2286 0 224038 -198.2286 -198.2286 8.139797e-09 -2.3649102e-08 4.2124786e-08 5.9437069e-09 -198.2286 0 Loop time of 33.1047 on 1 procs for 1031 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.228246252 -198.228597439 -198.228597439 Force two-norm initial, final = 0.381389 2.2543e-10 Force max component initial, final = 0.278221 1.71559e-10 Final line search alpha, max atom move = 1 1.71559e-10 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.935 | 29.935 | 29.935 | 0.0 | 90.43 Neigh | 1.1716 | 1.1716 | 1.1716 | 0.0 | 3.54 Comm | 0.57282 | 0.57282 | 0.57282 | 0.0 | 1.73 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0022237 | 0.0022237 | 0.0022237 | 0.0 | 0.01 Other | | 1.423 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 118 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 : 224038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224038 -198.203 -198.203 9.0018137 -62.820635 44.058027 45.768049 -198.203 0 224100 -198.20338 -198.20338 -1.7683604 -1.527597 -1.9670045 -1.8104797 -198.20338 0 224200 -198.2034 -198.2034 -0.33809134 -1.4408749 -1.4167241 1.843325 -198.2034 0 224300 -198.2034 -198.2034 0.68958552 0.99359295 0.87965893 0.19550468 -198.2034 0 224400 -198.2034 -198.2034 0.06817629 0.10899968 -0.058344835 0.15387403 -198.2034 0 224500 -198.2034 -198.2034 0.014118227 0.0093617168 0.0086519524 0.024341013 -198.2034 0 224600 -198.2034 -198.2034 0.0023661952 -0.0039209723 0.0013055046 0.0097140533 -198.2034 0 224700 -198.2034 -198.2034 0.0052429768 0.0048480954 0.0044956338 0.0063852013 -198.2034 0 224741 -198.2034 -198.2034 -0.0047486418 -0.0032674575 -0.0027484799 -0.0082299881 -198.2034 0 Loop time of 23.2428 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 = -198.202997297 -198.203400795 -198.203400795 Force two-norm initial, final = 0.365856 4.18384e-05 Force max component initial, final = 0.255925 3.35248e-05 Final line search alpha, max atom move = 1 3.35248e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.458 | 20.458 | 20.458 | 0.0 | 88.02 Neigh | 1.5154 | 1.5154 | 1.5154 | 0.0 | 6.52 Comm | 0.30398 | 0.30398 | 0.30398 | 0.0 | 1.31 Output | 0.00027585 | 0.00027585 | 0.00027585 | 0.0 | 0.00 Modify | 0.0015919 | 0.0015919 | 0.0015919 | 0.0 | 0.01 Other | | 0.9633 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 161 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 : 224741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224741 -198.17826 -198.17826 8.6445733 -54.645014 37.622713 42.956021 -198.17826 0 224800 -198.1786 -198.1786 -0.80112294 1.5607443 1.2053754 -5.1694885 -198.1786 0 224900 -198.17862 -198.17862 1.5454959 1.9856052 2.6651268 -0.014244248 -198.17862 0 225000 -198.17862 -198.17862 -0.39327391 -0.055981656 -0.21875221 -0.90508785 -198.17862 0 225100 -198.17862 -198.17862 0.18528338 0.028071552 0.17205977 0.35571883 -198.17862 0 225200 -198.17862 -198.17862 0.0097826706 0.0086804939 0.0089515246 0.011715993 -198.17862 0 225300 -198.17862 -198.17862 0.0004707352 0.0012429966 -0.00062423897 0.000793448 -198.17862 0 225366 -198.17862 -198.17862 0.00042866045 0.0015739499 4.8027651e-05 -0.00033599615 -198.17862 0 Loop time of 20.8077 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.178256371 -198.17862049 -198.17862049 Force two-norm initial, final = 0.324058 6.57662e-06 Force max component initial, final = 0.222636 6.41507e-06 Final line search alpha, max atom move = 1 6.41507e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.593 | 18.593 | 18.593 | 0.0 | 89.36 Neigh | 1.3086 | 1.3086 | 1.3086 | 0.0 | 6.29 Comm | 0.32163 | 0.32163 | 0.32163 | 0.0 | 1.55 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0013802 | 0.0013802 | 0.0013802 | 0.0 | 0.01 Other | | 0.5827 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 144 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 : 225366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225366 -198.15677 -198.15677 7.1042032 -45.38234 28.178889 38.516061 -198.15677 0 225400 -198.15702 -198.15702 1.1670328 -2.5553673 -0.39021995 6.4466858 -198.15702 0 225500 -198.15704 -198.15704 1.0622305 0.7168592 0.67203186 1.7978005 -198.15704 0 225600 -198.15704 -198.15704 -0.47481219 -0.14311095 -0.073713383 -1.2076122 -198.15704 0 225700 -198.15704 -198.15704 0.081110964 0.13094091 0.10356897 0.008823012 -198.15704 0 225800 -198.15704 -198.15704 -0.022646261 -0.0013062243 -0.027188711 -0.039443847 -198.15704 0 225900 -198.15704 -198.15704 -0.0031004682 -0.0060931238 -0.0038219152 0.00061363436 -198.15704 0 226000 -198.15704 -198.15704 -0.00028687179 -0.00051193818 0.00018560741 -0.00053428461 -198.15704 0 226089 -198.15704 -198.15704 -2.6362087e-08 8.9835961e-10 -7.4729807e-08 -5.2548135e-09 -198.15704 0 Loop time of 23.7438 on 1 procs for 723 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.156770097 -198.157042393 -198.157042393 Force two-norm initial, final = 0.270186 1.31045e-08 Force max component initial, final = 0.184911 3.23404e-09 Final line search alpha, max atom move = 0.5 1.61702e-09 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.286 | 21.286 | 21.286 | 0.0 | 89.65 Neigh | 1.1735 | 1.1735 | 1.1735 | 0.0 | 4.94 Comm | 0.393 | 0.393 | 0.393 | 0.0 | 1.66 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.001615 | 0.001615 | 0.001615 | 0.0 | 0.01 Other | | 0.8895 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 134 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226089 -198.14061 -198.14061 4.5986469 -33.891731 19.338622 28.34905 -198.14061 0 226100 -198.14072 -198.14072 2.5283952 7.3776837 -3.3416578 3.5491597 -198.14072 0 226200 -198.14076 -198.14076 -1.4741285 -1.9583485 -1.6239889 -0.84004807 -198.14076 0 226300 -198.14076 -198.14076 0.29520129 0.17102253 0.20183241 0.51274893 -198.14076 0 226400 -198.14076 -198.14076 0.1083287 0.041306469 0.14401712 0.13966252 -198.14076 0 226500 -198.14076 -198.14076 0.051019127 0.069335681 0.021836479 0.06188522 -198.14076 0 226600 -198.14076 -198.14076 0.0033910614 -0.0047283102 0.010781781 0.0041197132 -198.14076 0 226700 -198.14076 -198.14076 0.0089862532 -0.041023153 0.053700547 0.014281366 -198.14076 0 226800 -198.14076 -198.14076 -0.00048772972 0.00065401405 -0.0014472106 -0.00066999257 -198.14076 0 226900 -198.14076 -198.14076 -0.00029775235 -0.00021025213 -0.00035189317 -0.00033111175 -198.14076 0 227000 -198.14076 -198.14076 1.9077685e-05 -1.0148509e-05 3.2384146e-05 3.4997418e-05 -198.14076 0 227100 -198.14076 -198.14076 -1.5561066e-06 -7.4983668e-06 1.8426511e-06 9.8739593e-07 -198.14076 0 227200 -198.14076 -198.14076 9.6523386e-08 -1.0174014e-07 -1.8551918e-07 5.7682948e-07 -198.14076 0 227212 -198.14076 -198.14076 1.4307052e-07 -3.8029226e-07 7.569559e-07 5.2547914e-08 -198.14076 0 Loop time of 35.3519 on 1 procs for 1123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.140613589 -198.140762385 -198.140762385 Force two-norm initial, final = 0.197971 3.4745e-09 Force max component initial, final = 0.138102 3.08423e-09 Final line search alpha, max atom move = 1 3.08423e-09 Iterations, force evaluations = 1123 2245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.561 | 32.561 | 32.561 | 0.0 | 92.11 Neigh | 0.60034 | 0.60034 | 0.60034 | 0.0 | 1.70 Comm | 0.53892 | 0.53892 | 0.53892 | 0.0 | 1.52 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.0025418 | 0.0025418 | 0.0025418 | 0.0 | 0.01 Other | | 1.648 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 227212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227212 -198.13113 -198.13113 2.1569038 -19.28819 10.974157 14.784745 -198.13113 0 227300 -198.13117 -198.13117 -0.085505303 -0.18045093 0.023978511 -0.10004349 -198.13117 0 227400 -198.13118 -198.13118 -0.6074757 -0.51133446 -0.44741018 -0.86368246 -198.13118 0 227500 -198.13118 -198.13118 0.0045351593 0.030974268 -0.016798614 -0.00057017642 -198.13118 0 227600 -198.13118 -198.13118 0.00071451368 -0.007556189 -0.0026236274 0.012323357 -198.13118 0 227700 -198.13118 -198.13118 5.0956254e-05 -0.00038775285 -0.0001894973 0.00073011891 -198.13118 0 227800 -198.13118 -198.13118 6.1467972e-05 0.00016099284 -5.5095187e-05 7.8506262e-05 -198.13118 0 227900 -198.13118 -198.13118 1.126204e-06 -1.8517594e-06 -3.3971166e-06 8.6274881e-06 -198.13118 0 228000 -198.13118 -198.13118 4.1586406e-07 3.3349312e-07 4.0569904e-07 5.0840003e-07 -198.13118 0 228100 -198.13118 -198.13118 5.5802858e-09 1.8978891e-08 -5.0068877e-09 2.768854e-09 -198.13118 0 228200 -198.13118 -198.13118 -1.2933359e-09 -2.7416829e-09 -9.2302404e-09 8.0919156e-09 -198.13118 0 228300 -198.13118 -198.13118 5.3252227e-10 5.8752719e-10 3.4217745e-10 6.6786218e-10 -198.13118 0 228400 -198.13118 -198.13118 1.7367366e-10 5.5055893e-10 -6.7133175e-10 6.4179379e-10 -198.13118 0 228431 -198.13118 -198.13118 -7.5133373e-11 9.1977789e-11 -7.9489185e-11 -2.3788872e-10 -198.13118 0 Loop time of 38.1443 on 1 procs for 1219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.131127025 -198.131176357 -198.131176357 Force two-norm initial, final = 0.109573 1.30961e-12 Force max component initial, final = 0.0785987 9.69354e-13 Final line search alpha, max atom move = 1 9.69354e-13 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.811 | 35.811 | 35.811 | 0.0 | 93.88 Neigh | 0.22017 | 0.22017 | 0.22017 | 0.0 | 0.58 Comm | 0.56638 | 0.56638 | 0.56638 | 0.0 | 1.48 Output | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.00 Modify | 0.023091 | 0.023091 | 0.023091 | 0.0 | 0.06 Other | | 1.523 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 228431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228431 -198.12918 -198.12918 0.63725228 -3.8869118 1.9828638 3.8158048 -198.12918 0 228500 -198.12919 -198.12919 0.088671131 0.067211036 0.08061477 0.11818759 -198.12919 0 228600 -198.12919 -198.12919 -0.010456247 0.10401082 0.031185242 -0.1665648 -198.12919 0 228700 -198.12919 -198.12919 0.042448752 0.036247871 0.072443488 0.018654897 -198.12919 0 228800 -198.12919 -198.12919 0.0042817285 0.0020468907 0.0022479267 0.0085503682 -198.12919 0 228900 -198.12919 -198.12919 -0.005722566 -0.0071496404 -2.6129752e-05 -0.0099919279 -198.12919 0 229000 -198.12919 -198.12919 1.3176302e-05 6.778743e-06 1.2388548e-05 2.0361616e-05 -198.12919 0 229012 -198.12919 -198.12919 3.4161432e-06 -6.9042468e-05 3.5058756e-05 4.4232142e-05 -198.12919 0 Loop time of 18.0825 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 = -198.129183823 -198.129188603 -198.129188603 Force two-norm initial, final = 0.0240186 3.64438e-07 Force max component initial, final = 0.0158394 2.81359e-07 Final line search alpha, max atom move = 1 2.81359e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.923 | 16.923 | 16.923 | 0.0 | 93.59 Neigh | 0.13544 | 0.13544 | 0.13544 | 0.0 | 0.75 Comm | 0.33329 | 0.33329 | 0.33329 | 0.0 | 1.84 Output | 0.016557 | 0.016557 | 0.016557 | 0.0 | 0.09 Modify | 0.001291 | 0.001291 | 0.001291 | 0.0 | 0.01 Other | | 0.6734 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 229012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229012 -198.13508 -198.13508 -0.52854684 12.099707 -6.5738711 -7.111476 -198.13508 0 229100 -198.1351 -198.1351 0.036681091 -0.09628095 0.066494098 0.13983012 -198.1351 0 229200 -198.1351 -198.1351 -0.039398367 -0.01228819 0.052353621 -0.15826053 -198.1351 0 229300 -198.1351 -198.1351 -0.059480821 -0.044839101 -0.1099244 -0.023678959 -198.1351 0 229400 -198.1351 -198.1351 0.00064621926 0.0028277672 0.00070919185 -0.0015983012 -198.1351 0 229500 -198.1351 -198.1351 3.2568888e-05 -0.00018737706 0.00024025892 4.48248e-05 -198.1351 0 229554 -198.1351 -198.1351 5.4779871e-06 -0.00011654813 4.6111994e-05 8.6870093e-05 -198.1351 0 Loop time of 16.8862 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.135078724 -198.135095486 -198.135095486 Force two-norm initial, final = 0.0637181 6.23439e-07 Force max component initial, final = 0.0493072 4.7491e-07 Final line search alpha, max atom move = 1 4.7491e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.953 | 15.953 | 15.953 | 0.0 | 94.47 Neigh | 0.1026 | 0.1026 | 0.1026 | 0.0 | 0.61 Comm | 0.1805 | 0.1805 | 0.1805 | 0.0 | 1.07 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.00 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.01 Other | | 0.6489 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 18 Dangerous builds = 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 : 229554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229554 -198.14822 -198.14822 -4.9683018 24.193797 -15.926009 -23.172694 -198.14822 0 229600 -198.14831 -198.14831 0.72851882 -1.5226809 0.80686624 2.9013711 -198.14831 0 229700 -198.14831 -198.14831 -0.65122782 -0.4286405 -0.71020023 -0.81484273 -198.14831 0 229800 -198.14832 -198.14832 0.14103247 0.11281251 0.13979848 0.17048642 -198.14832 0 229900 -198.14832 -198.14832 0.010710407 0.034994537 0.014354763 -0.017218078 -198.14832 0 230000 -198.14832 -198.14832 0.0081166652 0.016212254 0.0036395698 0.0044981724 -198.14832 0 230100 -198.14832 -198.14832 0.00014856575 0.00010189066 8.66895e-05 0.00025711709 -198.14832 0 230200 -198.14832 -198.14832 4.4981146e-06 -8.9003751e-06 -7.1247879e-06 2.9519507e-05 -198.14832 0 230300 -198.14832 -198.14832 -5.6955647e-08 -5.3826189e-08 -6.226531e-08 -5.4775442e-08 -198.14832 0 230400 -198.14832 -198.14832 -8.4186985e-09 -7.7437276e-09 1.5028048e-08 -3.2540416e-08 -198.14832 0 230499 -198.14832 -198.14832 1.6626642e-10 3.8571388e-10 1.8586085e-10 -7.2775466e-11 -198.14832 0 Loop time of 29.962 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.148223169 -198.148317557 -198.148317557 Force two-norm initial, final = 0.152309 2.199e-12 Force max component initial, final = 0.0985909 1.57153e-12 Final line search alpha, max atom move = 1 1.57153e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.377 | 27.377 | 27.377 | 0.0 | 91.37 Neigh | 0.71957 | 0.71957 | 0.71957 | 0.0 | 2.40 Comm | 0.48859 | 0.48859 | 0.48859 | 0.0 | 1.63 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.002136 | 0.002136 | 0.002136 | 0.0 | 0.01 Other | | 1.374 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 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 : 230499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230499 -198.1675 -198.1675 -7.2006014 36.831252 -24.690606 -33.742449 -198.1675 0 230500 -198.16753 -198.16753 7.5013562 7.7599313 0.81620058 13.927937 -198.16753 0 230600 -198.1677 -198.1677 0.92310502 1.9814028 -0.070934675 0.85884697 -198.1677 0 230700 -198.16771 -198.16771 -0.019855413 -0.019767073 0.14600277 -0.18580194 -198.16771 0 230800 -198.16771 -198.16771 0.054059838 0.14645606 0.12849986 -0.11277641 -198.16771 0 230900 -198.16771 -198.16771 -0.016884059 0.049444288 0.061474537 -0.161571 -198.16771 0 231000 -198.16771 -198.16771 -0.015946325 -0.023931095 -0.018178248 -0.0057296319 -198.16771 0 231100 -198.16771 -198.16771 8.2769108e-05 0.0015195873 0.0013421617 -0.0026134417 -198.16771 0 231200 -198.16771 -198.16771 2.5841178e-05 -3.9897606e-05 3.2458371e-07 0.00011709656 -198.16771 0 231222 -198.16771 -198.16771 -1.5014181e-05 -2.2886273e-06 -6.7266496e-06 -3.6027267e-05 -198.16771 0 Loop time of 23.5621 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.16750095 -198.167709429 -198.167709429 Force two-norm initial, final = 0.228699 3.51347e-07 Force max component initial, final = 0.150082 1.46816e-07 Final line search alpha, max atom move = 0.5 7.34079e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.334 | 21.334 | 21.334 | 0.0 | 90.54 Neigh | 0.9294 | 0.9294 | 0.9294 | 0.0 | 3.94 Comm | 0.4565 | 0.4565 | 0.4565 | 0.0 | 1.94 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0016217 | 0.0016217 | 0.0016217 | 0.0 | 0.01 Other | | 0.8401 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 231222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231222 -198.1912 -198.1912 -8.0816625 48.306973 -32.473933 -40.078028 -198.1912 0 231300 -198.1915 -198.1915 2.271286 5.0283232 -0.53828668 2.3238214 -198.1915 0 231400 -198.19151 -198.19151 1.0498158 1.203658 0.43920608 1.5065834 -198.19151 0 231500 -198.19151 -198.19151 0.084517228 0.10928538 0.046682529 0.09758377 -198.19151 0 231600 -198.19151 -198.19151 -0.012177056 -0.021928712 -0.059407396 0.044804939 -198.19151 0 231700 -198.19151 -198.19151 -0.0042056549 -0.0065169431 -0.0023815377 -0.0037184839 -198.19151 0 231800 -198.19151 -198.19151 -0.0048231763 -0.011777976 -0.00084312299 -0.00184843 -198.19151 0 231900 -198.19151 -198.19151 -0.012033622 -0.017486808 0.0042886502 -0.022902707 -198.19151 0 232000 -198.19151 -198.19151 0.02020594 0.013301063 0.014931623 0.032385133 -198.19151 0 232100 -198.19151 -198.19151 0.012318222 0.015594992 0.015235363 0.0061243114 -198.19151 0 232200 -198.19151 -198.19151 0.0086184171 0.0034869668 0.0084610034 0.013907281 -198.19151 0 232300 -198.19151 -198.19151 -0.00012060114 -0.00012623301 -0.00012394739 -0.00011162303 -198.19151 0 232330 -198.19151 -198.19151 3.9213436e-06 -8.750627e-06 2.2862897e-05 -2.3482391e-06 -198.19151 0 Loop time of 35.329 on 1 procs for 1108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.191201628 -198.191513166 -198.191513166 Force two-norm initial, final = 0.289884 4.25098e-07 Force max component initial, final = 0.196831 1.18715e-07 Final line search alpha, max atom move = 0.5 5.93573e-08 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.258 | 32.258 | 32.258 | 0.0 | 91.31 Neigh | 0.91842 | 0.91842 | 0.91842 | 0.0 | 2.60 Comm | 0.69955 | 0.69955 | 0.69955 | 0.0 | 1.98 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.00 Modify | 0.022747 | 0.022747 | 0.022747 | 0.0 | 0.06 Other | | 1.429 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 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 : 232330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232330 -198.2169 -198.2169 -8.4027745 58.496205 -39.187028 -44.5175 -198.2169 0 232400 -198.21727 -198.21727 0.72019235 -0.047544949 0.23301881 1.9751032 -198.21727 0 232500 -198.21729 -198.21729 -0.22066062 -0.4169203 -0.23138507 -0.013676488 -198.21729 0 232600 -198.21729 -198.21729 0.042123152 0.063931365 0.047651202 0.014786889 -198.21729 0 232700 -198.21729 -198.21729 -0.097654257 -0.21077305 -0.081514961 -0.0006747601 -198.21729 0 232800 -198.21729 -198.21729 -0.010134052 0.018690054 -0.064921178 0.015828968 -198.21729 0 232900 -198.21729 -198.21729 0.013987981 0.013280736 0.040125293 -0.011442086 -198.21729 0 233000 -198.21729 -198.21729 -0.0063966329 -0.017122829 -0.0091514201 0.0070843502 -198.21729 0 233100 -198.21729 -198.21729 0.00021089265 -0.00034918455 0.00083429085 0.00014757164 -198.21729 0 233200 -198.21729 -198.21729 7.4787321e-08 6.8185137e-08 8.2046638e-08 7.4130189e-08 -198.21729 0 233300 -198.21729 -198.21729 1.9045632e-09 2.044318e-09 -2.4551881e-09 6.1245598e-09 -198.21729 0 233400 -198.21729 -198.21729 5.0699339e-12 6.4805096e-11 4.3427022e-10 -4.8386551e-10 -198.21729 0 233489 -198.21729 -198.21729 -1.9545958e-10 -7.0174384e-10 -5.7981587e-10 6.9518097e-10 -198.21729 0 Loop time of 37.0451 on 1 procs for 1159 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.216900324 -198.217286774 -198.217286774 Force two-norm initial, final = 0.341311 5.45826e-12 Force max component initial, final = 0.238331 2.8579e-12 Final line search alpha, max atom move = 1 2.8579e-12 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.195 | 34.195 | 34.195 | 0.0 | 92.31 Neigh | 0.99675 | 0.99675 | 0.99675 | 0.0 | 2.69 Comm | 0.57366 | 0.57366 | 0.57366 | 0.0 | 1.55 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.0025318 | 0.0025318 | 0.0025318 | 0.0 | 0.01 Other | | 1.277 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 233489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233489 -198.24155 -198.24155 -8.2157708 63.951376 -45.125694 -43.472995 -198.24155 0 233500 -198.24184 -198.24184 5.6913109 -6.6470589 27.221753 -3.5007619 -198.24184 0 233600 -198.24192 -198.24192 -3.9070841 -3.8170709 -3.7536734 -4.1505079 -198.24192 0 233700 -198.24193 -198.24193 0.31331145 0.49545051 0.49868167 -0.054197839 -198.24193 0 233800 -198.24193 -198.24193 -0.089470644 -0.11887997 -0.15116267 0.001630711 -198.24193 0 233900 -198.24193 -198.24193 0.012105625 0.0097598344 0.011886389 0.014670651 -198.24193 0 234000 -198.24193 -198.24193 0.00086652925 0.00016854503 0.0029655491 -0.00053450638 -198.24193 0 234100 -198.24193 -198.24193 0.0010055931 0.00043281217 0.0013162425 0.0012677245 -198.24193 0 234133 -198.24193 -198.24193 6.2788959e-05 7.6481253e-05 5.6390519e-05 5.5495105e-05 -198.24193 0 Loop time of 20.8563 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 = -198.241547099 -198.241928284 -198.241928284 Force two-norm initial, final = 0.366391 4.78989e-07 Force max component initial, final = 0.260536 3.11438e-07 Final line search alpha, max atom move = 1 3.11438e-07 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.992 | 18.992 | 18.992 | 0.0 | 91.06 Neigh | 0.97637 | 0.97637 | 0.97637 | 0.0 | 4.68 Comm | 0.26395 | 0.26395 | 0.26395 | 0.0 | 1.27 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0014341 | 0.0014341 | 0.0014341 | 0.0 | 0.01 Other | | 0.6227 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 234133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234133 -198.26157 -198.26157 -6.3831846 64.552848 -50.423118 -33.279285 -198.26157 0 234200 -198.26184 -198.26184 0.79933099 1.1631949 2.2824669 -1.0476688 -198.26184 0 234300 -198.26185 -198.26185 0.20767563 0.52276101 0.46277073 -0.36250484 -198.26185 0 234400 -198.26185 -198.26185 -0.034429529 -0.097731474 -0.077582682 0.072025567 -198.26185 0 234500 -198.26186 -198.26186 -0.080173976 -0.11295634 -0.073459422 -0.054106169 -198.26186 0 234600 -198.26186 -198.26186 -0.0097231611 -0.03916152 0.013928927 -0.0039368904 -198.26186 0 234700 -198.26186 -198.26186 0.029896101 0.015078255 0.04155279 0.033057258 -198.26186 0 234800 -198.26186 -198.26186 0.026250602 0.06703147 0.1044631 -0.092742765 -198.26186 0 234900 -198.26186 -198.26186 -0.0037232314 -0.0014316893 -0.0060284381 -0.0037095667 -198.26186 0 234974 -198.26186 -198.26186 2.6554521e-07 5.9361745e-07 -2.4490836e-06 2.6521018e-06 -198.26186 0 Loop time of 27.4626 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.261569448 -198.261855909 -198.261855909 Force two-norm initial, final = 0.361272 4.76503e-08 Force max component initial, final = 0.262966 1.08046e-08 Final line search alpha, max atom move = 0.5 5.40231e-09 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.832 | 24.832 | 24.832 | 0.0 | 90.42 Neigh | 1.0904 | 1.0904 | 1.0904 | 0.0 | 3.97 Comm | 0.40664 | 0.40664 | 0.40664 | 0.0 | 1.48 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.01 Other | | 1.131 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 138 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 : 234974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234974 -198.27318 -198.27318 -5.1613303 59.934629 -52.871393 -22.547227 -198.27318 0 235000 -198.27333 -198.27333 -3.1417426 -6.2269849 -5.8812432 2.6830003 -198.27333 0 235100 -198.27334 -198.27334 -0.66388706 -1.0566716 -0.60340769 -0.33158189 -198.27334 0 235200 -198.27334 -198.27334 -0.22576363 -0.052437934 -0.039249137 -0.58560382 -198.27334 0 235300 -198.27334 -198.27334 -0.3726357 -0.86169064 -0.50663559 0.25041913 -198.27334 0 235400 -198.27334 -198.27334 -0.055745471 -0.050965987 -0.0089044128 -0.10736601 -198.27334 0 235500 -198.27334 -198.27334 0.013470288 0.017364915 0.0019814167 0.021064533 -198.27334 0 235600 -198.27334 -198.27334 -0.0095747873 0.0052941678 0.018542252 -0.052560782 -198.27334 0 235700 -198.27334 -198.27334 -0.0095421301 -0.0069147666 -0.004549543 -0.017162081 -198.27334 0 235800 -198.27334 -198.27334 0.002716241 0.005174462 0.0039895193 -0.0010152584 -198.27334 0 235900 -198.27334 -198.27334 0.0014137869 0.0031017917 0.002261249 -0.00112168 -198.27334 0 236000 -198.27334 -198.27334 0.0021366517 0.0027341062 0.0028774107 0.00079843805 -198.27334 0 236090 -198.27334 -198.27334 1.0379933e-06 6.8183969e-07 -1.8470613e-09 2.4339874e-06 -198.27334 0 Loop time of 35.0725 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.27317859 -198.273338574 -198.273338574 Force two-norm initial, final = 0.33869 8.20354e-07 Force max component initial, final = 0.24414 2.1173e-07 Final line search alpha, max atom move = 0.5 1.05865e-07 Iterations, force evaluations = 1116 2231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.65 | 32.65 | 32.65 | 0.0 | 93.09 Neigh | 0.36357 | 0.36357 | 0.36357 | 0.0 | 1.04 Comm | 0.53819 | 0.53819 | 0.53819 | 0.0 | 1.53 Output | 0.00049043 | 0.00049043 | 0.00049043 | 0.0 | 0.00 Modify | 0.0025094 | 0.0025094 | 0.0025094 | 0.0 | 0.01 Other | | 1.517 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 32 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 236090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236090 -198.27272 -198.27272 0.55835758 53.955139 -53.076678 0.79661135 -198.27272 0 236100 -198.27279 -198.27279 1.1893853 -0.90400469 3.0249874 1.4471732 -198.27279 0 236200 -198.2728 -198.2728 -0.12100904 -0.0799742 -0.039903444 -0.24314946 -198.2728 0 236300 -198.2728 -198.2728 -0.13455604 -0.059939782 -0.084715992 -0.25901233 -198.2728 0 236400 -198.2728 -198.2728 -0.12523168 -0.079970511 -0.077253866 -0.21847065 -198.2728 0 236500 -198.2728 -198.2728 0.015903216 -0.0029395507 -0.0019423144 0.052591514 -198.2728 0 236600 -198.2728 -198.2728 -0.072145364 -0.038908764 -0.035397462 -0.14212987 -198.2728 0 236700 -198.2728 -198.2728 -0.012784969 -0.012645782 -0.084590786 0.058881662 -198.2728 0 236800 -198.2728 -198.2728 -0.05047473 -0.086445421 -0.033315047 -0.031663724 -198.2728 0 236900 -198.2728 -198.2728 -0.0064437883 -0.016438402 -0.010286353 0.0073933902 -198.2728 0 237000 -198.2728 -198.2728 0.0028611906 0.0045193774 0.0019904952 0.0020736991 -198.2728 0 237050 -198.2728 -198.2728 0.00024146355 -0.0010994046 0.00042714399 0.0013966513 -198.2728 0 Loop time of 29.7238 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.27271615 -198.272796414 -198.272796414 Force two-norm initial, final = 0.308349 7.76502e-06 Force max component initial, final = 0.219774 5.68893e-06 Final line search alpha, max atom move = 1 5.68893e-06 Iterations, force evaluations = 960 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.979 | 27.979 | 27.979 | 0.0 | 94.13 Neigh | 0.086243 | 0.086243 | 0.086243 | 0.0 | 0.29 Comm | 0.41457 | 0.41457 | 0.41457 | 0.0 | 1.39 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.042844 | 0.042844 | 0.042844 | 0.0 | 0.14 Other | | 1.201 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 6 Dangerous builds = 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 : 237050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237050 -198.2576 -198.2576 3.473192 40.530489 -52.159033 22.04812 -198.2576 0 237100 -198.25777 -198.25777 -4.0680686 -2.1293365 -5.3967519 -4.6781173 -198.25777 0 237200 -198.25778 -198.25778 0.49253898 0.19586219 0.096670642 1.1850841 -198.25778 0 237300 -198.25778 -198.25778 0.48329225 0.15155156 0.21304207 1.0852831 -198.25778 0 237400 -198.25778 -198.25778 0.22586541 0.128448 0.11225927 0.43688895 -198.25778 0 237500 -198.25778 -198.25778 -0.17226773 -0.089803858 -0.087639417 -0.33935992 -198.25778 0 237600 -198.25778 -198.25778 0.070425448 -0.0038388804 0.014001958 0.20111327 -198.25778 0 237686 -198.25778 -198.25778 -0.0047948588 0.00014688512 -0.013712283 -0.00081917912 -198.25778 0 Loop time of 20.3715 on 1 procs for 636 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.257603165 -198.257779896 -198.257779896 Force two-norm initial, final = 0.284526 6.23668e-05 Force max component initial, final = 0.212462 5.58805e-05 Final line search alpha, max atom move = 1 5.58805e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.473 | 18.473 | 18.473 | 0.0 | 90.68 Neigh | 0.58962 | 0.58962 | 0.58962 | 0.0 | 2.89 Comm | 0.38807 | 0.38807 | 0.38807 | 0.0 | 1.90 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0014133 | 0.0014133 | 0.0014133 | 0.0 | 0.01 Other | | 0.9189 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 237686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237686 -198.22648 -198.22648 11.76068 27.417811 -48.65381 56.518038 -198.22648 0 237700 -198.2269 -198.2269 1.1752701 -0.89378569 1.4526685 2.9669274 -198.2269 0 237800 -198.22702 -198.22702 0.41520597 0.46745056 -0.87961012 1.6577775 -198.22702 0 237900 -198.22702 -198.22702 -0.36994502 -0.59702607 -0.39490367 -0.11790531 -198.22702 0 238000 -198.22702 -198.22702 -0.17630411 -0.32970535 -0.40411817 0.2049112 -198.22702 0 238100 -198.22702 -198.22702 0.093817137 0.10130495 0.097682196 0.082464267 -198.22702 0 238200 -198.22702 -198.22702 -0.012666511 -0.016041392 -0.0021959229 -0.019762217 -198.22702 0 238300 -198.22702 -198.22702 0.019387535 0.0050149751 0.018579101 0.03456853 -198.22702 0 238400 -198.22702 -198.22702 -0.00083506251 0.00067392254 0.0017201172 -0.0048992272 -198.22702 0 238500 -198.22702 -198.22702 -0.00034510095 0.00033373547 -0.00010400513 -0.0012650332 -198.22702 0 238553 -198.22702 -198.22702 1.3649253e-06 -1.0856243e-05 1.3923657e-05 1.027362e-06 -198.22702 0 Loop time of 27.7347 on 1 procs for 867 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.226476484 -198.227024491 -198.227024491 Force two-norm initial, final = 0.326832 3.2315e-07 Force max component initial, final = 0.230244 6.32674e-08 Final line search alpha, max atom move = 1 6.32674e-08 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.269 | 25.269 | 25.269 | 0.0 | 91.11 Neigh | 0.73542 | 0.73542 | 0.73542 | 0.0 | 2.65 Comm | 0.51413 | 0.51413 | 0.51413 | 0.0 | 1.85 Output | 0.020818 | 0.020818 | 0.020818 | 0.0 | 0.08 Modify | 0.018139 | 0.018139 | 0.018139 | 0.0 | 0.07 Other | | 1.178 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 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 : 238553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238553 -198.17994 -198.17994 15.401494 7.3998705 -43.862 82.666611 -198.17994 0 238600 -198.18095 -198.18095 5.1495945 12.518161 2.2477825 0.68284039 -198.18095 0 238700 -198.18105 -198.18105 -0.64345211 -0.019476751 0.24063811 -2.1515177 -198.18105 0 238800 -198.18106 -198.18106 0.081998302 0.73117152 0.54856516 -1.0337418 -198.18106 0 238900 -198.18106 -198.18106 0.15379417 -0.01722349 0.13008115 0.34852484 -198.18106 0 239000 -198.18106 -198.18106 0.17475116 0.15097006 0.14992677 0.22335663 -198.18106 0 239100 -198.18106 -198.18106 0.047207429 0.15006188 -0.23646906 0.22802947 -198.18106 0 239200 -198.18106 -198.18106 0.0023181559 0.017474558 -0.0095275768 -0.00099251344 -198.18106 0 239300 -198.18106 -198.18106 -7.2318148e-06 0.00034354043 -0.00037205052 6.8146458e-06 -198.18106 0 239317 -198.18106 -198.18106 2.1477502e-07 -4.5819327e-06 5.124013e-06 1.0224479e-07 -198.18106 0 Loop time of 25.3419 on 1 procs for 764 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.179937291 -198.181058853 -198.181058853 Force two-norm initial, final = 0.388412 2.05348e-07 Force max component initial, final = 0.336808 5.5139e-08 Final line search alpha, max atom move = 0.5 2.75695e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.293 | 22.293 | 22.293 | 0.0 | 87.97 Neigh | 1.4429 | 1.4429 | 1.4429 | 0.0 | 5.69 Comm | 0.45701 | 0.45701 | 0.45701 | 0.0 | 1.80 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0016654 | 0.0016654 | 0.0016654 | 0.0 | 0.01 Other | | 1.147 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 180 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 : 239317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239317 -198.1202 -198.1202 20.229465 -8.1554802 -38.198349 107.04222 -198.1202 0 239400 -198.12195 -198.12195 -4.5016619 -0.44023564 -7.7843005 -5.2804495 -198.12195 0 239500 -198.12202 -198.12202 -0.21221087 -0.57035943 -0.38286168 0.3165885 -198.12202 0 239600 -198.12202 -198.12202 -0.10395987 -0.21924088 -0.21689349 0.12425477 -198.12202 0 239700 -198.12203 -198.12203 -0.1828865 -0.12346501 -0.10619408 -0.31900041 -198.12203 0 239800 -198.12203 -198.12203 -0.14818886 -0.10950113 -0.11590315 -0.2191623 -198.12203 0 239900 -198.12203 -198.12203 0.087424344 0.1066309 0.10831304 0.047329091 -198.12203 0 240000 -198.12203 -198.12203 -0.010666248 0.041105507 0.02762469 -0.10072894 -198.12203 0 240100 -198.12203 -198.12203 -0.01070885 0.0027401417 -0.0053142729 -0.029552419 -198.12203 0 240200 -198.12203 -198.12203 0.027302106 0.01995023 0.023694493 0.038261597 -198.12203 0 240300 -198.12203 -198.12203 0.023220511 0.013211167 0.0097451648 0.046705201 -198.12203 0 240400 -198.12203 -198.12203 -0.00025197904 0.00086867706 0.0016284783 -0.0032530925 -198.12203 0 240500 -198.12203 -198.12203 0.001679741 0.0015336104 0.0012220948 0.0022835179 -198.12203 0 240600 -198.12203 -198.12203 -0.00090722218 -0.0021523068 -0.0016646605 0.0010953008 -198.12203 0 240700 -198.12203 -198.12203 -0.0015308098 0.001507521 -0.00035968243 -0.0057402679 -198.12203 0 240800 -198.12203 -198.12203 0.0005617515 0.0014513259 -0.00046870669 0.00070263531 -198.12203 0 240900 -198.12203 -198.12203 0.0024230008 -0.00042410738 0.0047091833 0.0029839263 -198.12203 0 241000 -198.12203 -198.12203 9.9259477e-06 -0.0011590252 0.0012066812 -1.7878204e-05 -198.12203 0 241100 -198.12203 -198.12203 -0.0028856385 -0.0011206787 -0.0047292597 -0.0028069771 -198.12203 0 241200 -198.12203 -198.12203 -4.5162441e-06 -4.9513394e-06 -1.4175524e-05 5.5781307e-06 -198.12203 0 241300 -198.12203 -198.12203 9.7426396e-07 2.8738158e-07 1.5703914e-06 1.0650189e-06 -198.12203 0 241400 -198.12203 -198.12203 -7.8953619e-07 -9.234028e-07 -1.3008389e-07 -1.3151219e-06 -198.12203 0 241500 -198.12203 -198.12203 -6.2793255e-09 5.6396959e-09 -9.217493e-09 -1.5260179e-08 -198.12203 0 241555 -198.12203 -198.12203 2.1731482e-09 6.7560463e-09 6.0397438e-10 -8.4057614e-10 -198.12203 0 Loop time of 69.9639 on 1 procs for 2238 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.1202019 -198.122025879 -198.122025879 Force two-norm initial, final = 0.472535 2.92e-11 Force max component initial, final = 0.436183 2.75372e-11 Final line search alpha, max atom move = 1 2.75372e-11 Iterations, force evaluations = 2238 4475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.245 | 64.245 | 64.245 | 0.0 | 91.83 Neigh | 1.383 | 1.383 | 1.383 | 0.0 | 1.98 Comm | 1.2217 | 1.2217 | 1.2217 | 0.0 | 1.75 Output | 0.00089622 | 0.00089622 | 0.00089622 | 0.0 | 0.00 Modify | 0.0048397 | 0.0048397 | 0.0048397 | 0.0 | 0.01 Other | | 3.108 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 241555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241555 -198.05071 -198.05071 24.072235 -24.486447 -32.221201 128.92435 -198.05071 0 241600 -198.05289 -198.05289 1.310752 8.6229985 7.7268686 -12.417611 -198.05289 0 241700 -198.05314 -198.05314 4.2988812 1.1508158 4.9997546 6.7460731 -198.05314 0 241800 -198.0532 -198.0532 0.13248936 0.12219517 -0.70796646 0.98323938 -198.0532 0 241900 -198.05322 -198.05322 0.22396242 0.41523254 -0.29331042 0.54996516 -198.05322 0 242000 -198.05322 -198.05322 0.2187855 0.10953181 0.09066196 0.45616271 -198.05322 0 242100 -198.05322 -198.05322 0.20106167 0.10986285 0.12668712 0.36663505 -198.05322 0 242200 -198.05322 -198.05322 0.1563289 0.01533144 0.13238594 0.32126932 -198.05322 0 242300 -198.05322 -198.05322 0.066163742 -0.041626831 0.15948451 0.080633546 -198.05322 0 242400 -198.05322 -198.05322 -0.040025916 -0.074382073 -0.096391366 0.050695691 -198.05322 0 242500 -198.05322 -198.05322 0.011482776 0.046868653 -0.009975514 -0.0024448097 -198.05322 0 242600 -198.05322 -198.05322 -0.0065806107 -0.003783548 0.0024355214 -0.018393805 -198.05322 0 242700 -198.05322 -198.05322 0.046457599 0.013161069 0.039688189 0.086523538 -198.05322 0 242800 -198.05322 -198.05322 0.22701414 0.15356763 0.28372416 0.24375063 -198.05322 0 242900 -198.05322 -198.05322 -0.053716246 -0.0051698774 -0.12852831 -0.027450552 -198.05322 0 243000 -198.05322 -198.05322 0.011304257 0.029605751 0.0061277387 -0.001820719 -198.05322 0 243100 -198.05322 -198.05322 -0.02969549 0.0059928871 -0.033691338 -0.061388019 -198.05322 0 243200 -198.05322 -198.05322 -0.0036680127 -0.00057166396 -0.0047412902 -0.0056910839 -198.05322 0 243300 -198.05322 -198.05322 0.019305337 0.0094970575 0.013185059 0.035233893 -198.05322 0 243400 -198.05322 -198.05322 0.0011948847 0.00024311626 0.00012942316 0.0032121147 -198.05322 0 243500 -198.05322 -198.05322 -0.0002981889 -0.00031111072 -0.00031393049 -0.00026952549 -198.05322 0 243600 -198.05322 -198.05322 -8.1045353e-05 -9.2258461e-05 -9.5933857e-05 -5.4943743e-05 -198.05322 0 243602 -198.05322 -198.05322 1.778128e-05 2.3870306e-05 2.2903424e-05 6.5701092e-06 -198.05322 0 Loop time of 66.3008 on 1 procs for 2047 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.050706226 -198.05321987 -198.05321987 Force two-norm initial, final = 0.560322 3.14375e-07 Force max component initial, final = 0.525444 9.73244e-08 Final line search alpha, max atom move = 0.5 4.86622e-08 Iterations, force evaluations = 2047 4092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.679 | 59.679 | 59.679 | 0.0 | 90.01 Neigh | 2.5919 | 2.5919 | 2.5919 | 0.0 | 3.91 Comm | 1.1769 | 1.1769 | 1.1769 | 0.0 | 1.78 Output | 0.021334 | 0.021334 | 0.021334 | 0.0 | 0.03 Modify | 0.020888 | 0.020888 | 0.020888 | 0.0 | 0.03 Other | | 2.811 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 314 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243602 -197.97562 -197.97562 27.099612 -35.816048 -26.356496 143.47138 -197.97562 0 243700 -197.97839 -197.97839 3.3284133 -1.5697029 7.0078492 4.5470936 -197.97839 0 243800 -197.97855 -197.97855 -1.8325881 -4.6518053 -2.1952324 1.3492734 -197.97855 0 243900 -197.97858 -197.97858 0.34101673 1.0843102 0.66935545 -0.73061542 -197.97858 0 244000 -197.97858 -197.97858 -0.30075572 -0.27197863 -0.1262199 -0.50406864 -197.97858 0 244100 -197.97858 -197.97858 0.20327277 0.035278934 0.017355853 0.55718351 -197.97858 0 244200 -197.97858 -197.97858 0.21564308 0.05288829 0.052458134 0.54158281 -197.97858 0 244300 -197.97858 -197.97858 0.1375873 0.046930574 0.044578272 0.32125305 -197.97858 0 244400 -197.97859 -197.97859 0.056934758 0.14008875 0.14196849 -0.11125297 -197.97859 0 244500 -197.97859 -197.97859 -0.15430784 -0.088088465 -0.086765889 -0.28806915 -197.97859 0 244600 -197.97859 -197.97859 -0.045219358 -0.040960793 -0.040902212 -0.05379507 -197.97859 0 244700 -197.97859 -197.97859 -0.0075206327 -0.0069008184 -0.013380607 -0.0022804728 -197.97859 0 244800 -197.97859 -197.97859 -0.015220272 -0.014652152 -0.012841938 -0.018166724 -197.97859 0 244900 -197.97859 -197.97859 0.0013816909 0.00058555317 -0.0027559802 0.0063154997 -197.97859 0 245000 -197.97859 -197.97859 -0.0070662457 -0.0069113914 -0.0072679436 -0.007019402 -197.97859 0 245100 -197.97859 -197.97859 2.6083186e-06 -1.9167536e-05 -1.7740841e-05 4.4733332e-05 -197.97859 0 245200 -197.97859 -197.97859 9.8002241e-08 7.5552497e-07 -6.2050575e-07 1.5898751e-07 -197.97859 0 245300 -197.97859 -197.97859 6.6194935e-10 -3.6472513e-08 1.2725303e-08 2.5733058e-08 -197.97859 0 245400 -197.97859 -197.97859 5.3734281e-10 -4.9046893e-10 1.8251839e-10 1.919979e-09 -197.97859 0 245500 -197.97859 -197.97859 3.4561735e-10 1.2290671e-09 2.2625108e-10 -4.1846616e-10 -197.97859 0 245600 -197.97859 -197.97859 -4.0230725e-10 -6.4402956e-10 -3.8165925e-10 -1.8123294e-10 -197.97859 0 245680 -197.97859 -197.97859 5.7312793e-10 1.060897e-09 4.4741825e-10 2.1106856e-10 -197.97859 0 Loop time of 67.0084 on 1 procs for 2078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.975621884 -197.978585467 -197.978585467 Force two-norm initial, final = 0.62266 4.80962e-12 Force max component initial, final = 0.584863 4.32649e-12 Final line search alpha, max atom move = 1 4.32649e-12 Iterations, force evaluations = 2078 4151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.968 | 60.968 | 60.968 | 0.0 | 90.98 Neigh | 2.4341 | 2.4341 | 2.4341 | 0.0 | 3.63 Comm | 1.0891 | 1.0891 | 1.0891 | 0.0 | 1.63 Output | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.00 Modify | 0.0046592 | 0.0046592 | 0.0046592 | 0.0 | 0.01 Other | | 2.512 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 301 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245680 -197.89899 -197.89899 26.951036 -47.738589 -20.958076 149.54977 -197.89899 0 245700 -197.90161 -197.90161 -7.875746 -8.0504726 1.0510914 -16.627857 -197.90161 0 245800 -197.90204 -197.90204 -3.2293341 -9.6835368 -1.4139245 1.409459 -197.90204 0 245900 -197.90209 -197.90209 -1.8243961 -1.6317441 -1.3859634 -2.4554806 -197.90209 0 246000 -197.90209 -197.90209 -0.26177607 -0.30843086 -0.1596124 -0.31728494 -197.90209 0 246100 -197.90209 -197.90209 -0.11310323 -0.14059342 -0.22112875 0.022412481 -197.90209 0 246200 -197.90209 -197.90209 -0.35368134 -0.2138816 -0.12641736 -0.72074506 -197.90209 0 246300 -197.90209 -197.90209 -0.17547506 -0.091256393 -0.095707891 -0.3394609 -197.90209 0 246400 -197.90209 -197.90209 0.29699225 0.2434301 0.21311162 0.43443504 -197.90209 0 246500 -197.90209 -197.90209 -0.0025303472 -0.011917799 -0.012558086 0.016884842 -197.90209 0 246600 -197.90209 -197.90209 -0.034176526 -0.039552069 -0.036444058 -0.02653345 -197.90209 0 246700 -197.90209 -197.90209 -0.0075530685 -0.0026095495 -0.0037301271 -0.016319529 -197.90209 0 246800 -197.90209 -197.90209 -0.00084598701 -0.0044331186 -0.0025297486 0.0044249062 -197.90209 0 246808 -197.90209 -197.90209 2.6271007e-05 -4.8098288e-05 0.00022449102 -9.7579708e-05 -197.90209 0 Loop time of 36.9067 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.898986844 -197.902090832 -197.902090832 Force two-norm initial, final = 0.656121 1.74178e-06 Force max component initial, final = 0.609702 9.15462e-07 Final line search alpha, max atom move = 1 9.15462e-07 Iterations, force evaluations = 1128 2255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.621 | 32.621 | 32.621 | 0.0 | 88.39 Neigh | 1.8062 | 1.8062 | 1.8062 | 0.0 | 4.89 Comm | 0.93913 | 0.93913 | 0.93913 | 0.0 | 2.54 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.00 Modify | 0.022877 | 0.022877 | 0.022877 | 0.0 | 0.06 Other | | 1.517 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 206 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246808 -197.82434 -197.82434 26.527816 -51.683074 -16.095302 147.36183 -197.82434 0 246900 -197.82718 -197.82718 -2.4715084 -1.6931914 0.63618693 -6.3575208 -197.82718 0 247000 -197.82726 -197.82726 -0.91183177 -1.910056 -0.024213568 -0.80122573 -197.82726 0 247100 -197.82728 -197.82728 -0.91301946 -0.69489827 -0.20099337 -1.8431667 -197.82728 0 247200 -197.82728 -197.82728 -0.040726536 -0.032557967 -0.029291525 -0.060330115 -197.82728 0 247300 -197.82728 -197.82728 -0.16554748 -0.11365306 -0.10830426 -0.27468512 -197.82728 0 247400 -197.82728 -197.82728 -0.19807305 -0.12573452 -0.12516641 -0.34331821 -197.82728 0 247500 -197.82728 -197.82728 -0.10741881 -0.070194776 -0.074759587 -0.17730208 -197.82728 0 247600 -197.82728 -197.82728 -0.0080088304 0.0012043913 -0.0016058847 -0.023624998 -197.82728 0 247700 -197.82728 -197.82728 -0.0071547369 -0.064879806 0.022721067 0.020694528 -197.82728 0 247800 -197.82728 -197.82728 -0.001568425 0.0032104451 -0.0032097303 -0.0047059899 -197.82728 0 247900 -197.82728 -197.82728 -0.0054527914 -0.0045762669 -0.0054102759 -0.0063718312 -197.82728 0 248000 -197.82728 -197.82728 -2.4306846e-06 -2.7614129e-06 -2.6225438e-06 -1.908097e-06 -197.82728 0 248030 -197.82728 -197.82728 2.3205572e-07 -4.778869e-07 4.5753832e-07 7.1651576e-07 -197.82728 0 Loop time of 39.8424 on 1 procs for 1222 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.82433792 -197.827282393 -197.827282393 Force two-norm initial, final = 0.650376 9.37682e-09 Force max component initial, final = 0.600946 2.9213e-09 Final line search alpha, max atom move = 0.5 1.46065e-09 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.809 | 35.809 | 35.809 | 0.0 | 89.88 Neigh | 1.7142 | 1.7142 | 1.7142 | 0.0 | 4.30 Comm | 0.89662 | 0.89662 | 0.89662 | 0.0 | 2.25 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.0027492 | 0.0027492 | 0.0027492 | 0.0 | 0.01 Other | | 1.419 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 202 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 248030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248030 -197.75446 -197.75446 24.33231 -53.361607 -12.179208 138.53774 -197.75446 0 248100 -197.75686 -197.75686 3.8267181 3.7632586 2.4035358 5.31336 -197.75686 0 248200 -197.757 -197.757 -3.6264354 -8.446677 -1.3964568 -1.0361724 -197.757 0 248300 -197.75703 -197.75703 0.52142975 0.36666543 0.39577326 0.80185056 -197.75703 0 248400 -197.75703 -197.75703 -0.51742251 -0.41887558 -0.4221387 -0.71125326 -197.75703 0 248500 -197.75704 -197.75704 -0.39173407 -0.49789206 -0.52519867 -0.15211147 -197.75704 0 248600 -197.75704 -197.75704 0.029966303 -0.42616355 0.094028707 0.42203375 -197.75704 0 248700 -197.75704 -197.75704 -0.0052382531 0.0042293271 0.0048414313 -0.024785518 -197.75704 0 248800 -197.75704 -197.75704 -0.0030288843 -0.027100502 -0.0017886747 0.019802524 -197.75704 0 248900 -197.75704 -197.75704 0.0083324367 0.027203389 0.016407428 -0.018613506 -197.75704 0 249000 -197.75704 -197.75704 0.0010178979 -0.011843877 -0.0075693112 0.022466882 -197.75704 0 249100 -197.75704 -197.75704 -0.0002921705 -0.002775549 -0.001765804 0.0036648415 -197.75704 0 249200 -197.75704 -197.75704 -0.0069652381 -0.0015080348 -0.0018684261 -0.017519253 -197.75704 0 249300 -197.75704 -197.75704 0.0028824991 0.0041636583 0.0015673989 0.0029164403 -197.75704 0 249400 -197.75704 -197.75704 -0.0061022409 -0.0034248484 -0.009896809 -0.0049850653 -197.75704 0 249500 -197.75704 -197.75704 1.2499277e-06 -1.1815408e-05 1.3974283e-05 1.5909078e-06 -197.75704 0 249600 -197.75704 -197.75704 1.2329186e-09 -4.1134027e-09 2.6825573e-08 -1.9013415e-08 -197.75704 0 249618 -197.75704 -197.75704 -2.0111703e-09 -1.6341963e-09 -2.5212352e-09 -1.8780794e-09 -197.75704 0 Loop time of 53.1339 on 1 procs for 1588 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 = -197.754463416 -197.757035606 -197.757035606 Force two-norm initial, final = 0.617076 2.10147e-11 Force max component initial, final = 0.565108 1.02863e-11 Final line search alpha, max atom move = 1 1.02863e-11 Iterations, force evaluations = 1588 3176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.444 | 47.444 | 47.444 | 0.0 | 89.29 Neigh | 2.4614 | 2.4614 | 2.4614 | 0.0 | 4.63 Comm | 0.89362 | 0.89362 | 0.89362 | 0.0 | 1.68 Output | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.00 Modify | 0.0035989 | 0.0035989 | 0.0035989 | 0.0 | 0.01 Other | | 2.331 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 332 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 249618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249618 -197.69165 -197.69165 22.524862 -50.379903 -8.6585374 126.61303 -197.69165 0 249700 -197.69367 -197.69367 0.52183731 -0.23111357 -0.63451839 2.4311439 -197.69367 0 249800 -197.69373 -197.69373 -1.4401157 -2.8474191 -2.6739429 1.2010148 -197.69373 0 249900 -197.69374 -197.69374 0.026055324 0.14657737 0.038682554 -0.10709395 -197.69374 0 250000 -197.69374 -197.69374 0.02500601 0.0068932034 0.033866077 0.034258749 -197.69374 0 250100 -197.69374 -197.69374 0.030873288 0.006006243 0.0057060022 0.08090762 -197.69374 0 250200 -197.69374 -197.69374 -0.0016928521 0.0054157499 0.0023724686 -0.012866775 -197.69374 0 250300 -197.69374 -197.69374 0.057268516 -0.008313842 0.054163462 0.12595593 -197.69374 0 250400 -197.69374 -197.69374 -0.0025104643 -0.0014014773 0.011478444 -0.017608359 -197.69374 0 250500 -197.69374 -197.69374 0.0015363557 0.0015749434 0.0006198101 0.0024143136 -197.69374 0 250544 -197.69374 -197.69374 0.0020431815 0.003124866 0.0026484616 0.00035621694 -197.69374 0 Loop time of 31.4149 on 1 procs for 926 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 = -197.691648779 -197.693736735 -197.693736735 Force two-norm initial, final = 0.565517 1.73832e-05 Force max component initial, final = 0.5166 1.27559e-05 Final line search alpha, max atom move = 1 1.27559e-05 Iterations, force evaluations = 926 1851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.594 | 27.594 | 27.594 | 0.0 | 87.84 Neigh | 2.1588 | 2.1588 | 2.1588 | 0.0 | 6.87 Comm | 0.49462 | 0.49462 | 0.49462 | 0.0 | 1.57 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0019627 | 0.0019627 | 0.0019627 | 0.0 | 0.01 Other | | 1.166 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 217 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250544 -197.63766 -197.63766 18.758224 -45.583893 -7.7917808 109.65035 -197.63766 0 250600 -197.63911 -197.63911 3.3076714 4.2590806 1.6640482 3.9998855 -197.63911 0 250700 -197.63916 -197.63916 -0.16979153 -0.79251765 -0.99892004 1.2820631 -197.63916 0 250800 -197.63919 -197.63919 0.97682511 0.60803427 0.62685009 1.695591 -197.63919 0 250900 -197.6392 -197.6392 -0.12978066 0.23765934 0.15203747 -0.77903878 -197.6392 0 251000 -197.6392 -197.6392 0.050211106 0.14156849 0.12015974 -0.11109491 -197.6392 0 251100 -197.6392 -197.6392 -0.16088165 -0.074976967 -0.21018632 -0.19748166 -197.6392 0 251200 -197.6392 -197.6392 -0.077270117 -0.067077237 -0.092175783 -0.072557332 -197.6392 0 251300 -197.6392 -197.6392 -0.012270979 -0.011028523 0.035288183 -0.061072596 -197.6392 0 251400 -197.6392 -197.6392 0.0076702745 0.0019869971 0.004895687 0.016128139 -197.6392 0 251500 -197.6392 -197.6392 -0.0020490958 -0.0019694844 0.00077925179 -0.0049570549 -197.6392 0 251600 -197.6392 -197.6392 -3.1842977e-05 -5.1608363e-05 -4.9244503e-05 5.3239345e-06 -197.6392 0 251700 -197.6392 -197.6392 -0.00012263691 -0.00023116205 -5.2304099e-05 -8.4444591e-05 -197.6392 0 251800 -197.6392 -197.6392 -1.3921312e-05 1.3304444e-07 -3.9131016e-05 -2.765964e-06 -197.6392 0 251900 -197.6392 -197.6392 -2.7306147e-06 -8.2047954e-06 3.8440948e-06 -3.8311434e-06 -197.6392 0 252000 -197.6392 -197.6392 2.8201221e-08 -6.6318979e-08 -6.0187572e-08 2.1111022e-07 -197.6392 0 252100 -197.6392 -197.6392 9.1023609e-09 -1.1371809e-08 1.4332706e-08 2.4346186e-08 -197.6392 0 252152 -197.6392 -197.6392 -1.3968793e-09 -3.1450943e-09 -1.4823576e-09 4.3681391e-10 -197.6392 0 Loop time of 52.8867 on 1 procs for 1608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.637659736 -197.639198908 -197.639198908 Force two-norm initial, final = 0.492772 1.52059e-11 Force max component initial, final = 0.447497 1.28407e-11 Final line search alpha, max atom move = 1 1.28407e-11 Iterations, force evaluations = 1608 3215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.598 | 47.598 | 47.598 | 0.0 | 90.00 Neigh | 2.5665 | 2.5665 | 2.5665 | 0.0 | 4.85 Comm | 0.71175 | 0.71175 | 0.71175 | 0.0 | 1.35 Output | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.00 Modify | 0.0035126 | 0.0035126 | 0.0035126 | 0.0 | 0.01 Other | | 2.006 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 307 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252152 -197.59384 -197.59384 16.174636 -37.001825 -4.1389006 89.664632 -197.59384 0 252200 -197.59472 -197.59472 2.8824466 1.1107039 0.85253026 6.6841057 -197.59472 0 252300 -197.59481 -197.59481 -3.471392 -3.4986152 -4.1325532 -2.7830074 -197.59481 0 252400 -197.59485 -197.59485 -0.34400517 -0.0052666202 0.80662825 -1.8333772 -197.59485 0 252500 -197.59486 -197.59486 0.045112803 0.2583812 0.10244586 -0.22548866 -197.59486 0 252600 -197.59486 -197.59486 0.2399374 0.15563876 0.16832185 0.39585159 -197.59486 0 252700 -197.59486 -197.59486 0.034112109 -0.044132723 -0.024934766 0.17140382 -197.59486 0 252800 -197.59486 -197.59486 -0.00015489122 -0.047115842 -0.043683776 0.090334944 -197.59486 0 252900 -197.59486 -197.59486 0.007936025 0.011538416 0.0042919254 0.0079777338 -197.59486 0 253000 -197.59486 -197.59486 -0.043518615 -0.065071097 -0.056378857 -0.0091058913 -197.59486 0 253100 -197.59486 -197.59486 -1.6015305e-07 0.0025912216 0.0029418979 -0.0055336 -197.59486 0 253200 -197.59486 -197.59486 0.00035499233 0.00036501735 3.0214117e-05 0.00066974553 -197.59486 0 253265 -197.59486 -197.59486 0.00020766005 0.00023206176 0.00030768386 8.3234514e-05 -197.59486 0 Loop time of 37.3952 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.593835852 -197.594855856 -197.594855856 Force two-norm initial, final = 0.40206 2.52501e-06 Force max component initial, final = 0.366009 1.25612e-06 Final line search alpha, max atom move = 1 1.25612e-06 Iterations, force evaluations = 1113 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.8 | 32.8 | 32.8 | 0.0 | 87.71 Neigh | 2.4778 | 2.4778 | 2.4778 | 0.0 | 6.63 Comm | 0.83334 | 0.83334 | 0.83334 | 0.0 | 2.23 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0024443 | 0.0024443 | 0.0024443 | 0.0 | 0.01 Other | | 1.281 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 304 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253265 -197.56118 -197.56118 11.881192 -28.736305 -2.0045685 66.38445 -197.56118 0 253300 -197.56168 -197.56168 -0.10206729 -1.2021614 -0.99284265 1.8888022 -197.56168 0 253400 -197.56173 -197.56173 -0.87413635 -0.94013061 -3.3415018 1.6592234 -197.56173 0 253500 -197.56174 -197.56174 -0.66769017 -0.15880825 0.35340154 -2.1976638 -197.56174 0 253600 -197.56175 -197.56175 0.25663474 0.12834241 0.26549957 0.37606223 -197.56175 0 253700 -197.56175 -197.56175 0.13684771 0.0096593325 0.055175371 0.34570844 -197.56175 0 253800 -197.56175 -197.56175 0.0026335122 -0.0044453879 0.0071331274 0.0052127973 -197.56175 0 253900 -197.56175 -197.56175 0.010847042 0.0042244404 -0.014741125 0.043057812 -197.56175 0 254000 -197.56175 -197.56175 0.006238193 -0.011230359 0.01065863 0.019286308 -197.56175 0 254089 -197.56175 -197.56175 -6.8933149e-05 0.00010385697 0.0015889399 -0.0018995963 -197.56175 0 Loop time of 28.6543 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 = -197.561180958 -197.561747433 -197.561747433 Force two-norm initial, final = 0.299733 1.76744e-05 Force max component initial, final = 0.271029 7.75501e-06 Final line search alpha, max atom move = 1 7.75501e-06 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.306 | 24.306 | 24.306 | 0.0 | 84.83 Neigh | 2.7978 | 2.7978 | 2.7978 | 0.0 | 9.76 Comm | 0.44273 | 0.44273 | 0.44273 | 0.0 | 1.55 Output | 0.020803 | 0.020803 | 0.020803 | 0.0 | 0.07 Modify | 0.0018544 | 0.0018544 | 0.0018544 | 0.0 | 0.01 Other | | 1.085 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 321 Dangerous builds = 259 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 254089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254089 -197.54033 -197.54033 8.3162647 -17.312997 -1.5837494 43.84554 -197.54033 0 254100 -197.54052 -197.54052 -8.5244412 -15.981167 -4.163461 -5.4286959 -197.54052 0 254200 -197.54057 -197.54057 0.030350591 -0.33864988 -0.0046370966 0.43433875 -197.54057 0 254300 -197.54057 -197.54057 0.15720689 -0.020275291 0.039150967 0.452745 -197.54057 0 254400 -197.54057 -197.54057 -0.0038431815 -0.098025441 -0.083742241 0.17023814 -197.54057 0 254500 -197.54057 -197.54057 0.00015237968 -0.0045232336 -0.0036942764 0.008674649 -197.54057 0 254600 -197.54057 -197.54057 0.056950874 0.12661065 0.014455129 0.029786847 -197.54057 0 254700 -197.54057 -197.54057 0.0084868447 0.015537039 0.004446496 0.005476999 -197.54057 0 254800 -197.54057 -197.54057 -0.0020717545 -0.02643937 -0.0091732788 0.029397386 -197.54057 0 254900 -197.54057 -197.54057 -0.0017795168 -0.0026222419 0.0038058166 -0.0065221251 -197.54057 0 255000 -197.54057 -197.54057 -0.001087411 -0.0015742888 -0.0033394803 0.0016515361 -197.54057 0 255031 -197.54057 -197.54057 -0.00034022307 0.0004725239 0.00116401 -0.0026572031 -197.54057 0 Loop time of 30.1134 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.540333498 -197.540573194 -197.540573194 Force two-norm initial, final = 0.195345 2.49383e-05 Force max component initial, final = 0.179034 1.08497e-05 Final line search alpha, max atom move = 1 1.08497e-05 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.761 | 27.761 | 27.761 | 0.0 | 92.19 Neigh | 0.5316 | 0.5316 | 0.5316 | 0.0 | 1.77 Comm | 0.33078 | 0.33078 | 0.33078 | 0.0 | 1.10 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.002089 | 0.002089 | 0.002089 | 0.0 | 0.01 Other | | 1.487 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 255031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255031 -197.53158 -197.53158 1.9093834 -9.2270369 -2.0865427 17.04173 -197.53158 0 255100 -197.53162 -197.53162 -0.247442 0.048721784 -0.93443676 0.14338898 -197.53162 0 255200 -197.53162 -197.53162 -0.64333214 -0.58832506 -0.42415114 -0.91752022 -197.53162 0 255300 -197.53162 -197.53162 -0.064203024 -0.054014235 -0.042102785 -0.096492053 -197.53162 0 255400 -197.53162 -197.53162 -0.0039195621 -0.0046643379 -0.0033809295 -0.0037134189 -197.53162 0 255500 -197.53162 -197.53162 -0.0018188016 -0.00082791642 -0.0013702983 -0.0032581901 -197.53162 0 255530 -197.53162 -197.53162 -0.0003774425 0.0012116263 0.00096873765 -0.0033126914 -197.53162 0 Loop time of 15.7672 on 1 procs for 499 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.531576209 -197.531623109 -197.531623109 Force two-norm initial, final = 0.0808954 2.04997e-05 Force max component initial, final = 0.0695927 1.35276e-05 Final line search alpha, max atom move = 1 1.35276e-05 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.07 | 14.07 | 14.07 | 0.0 | 89.23 Neigh | 0.31094 | 0.31094 | 0.31094 | 0.0 | 1.97 Comm | 0.36973 | 0.36973 | 0.36973 | 0.0 | 2.34 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.01 Other | | 1.015 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 255530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255530 -197.53509 -197.53509 -1.775513 2.4288421 -0.14620952 -7.6091716 -197.53509 0 255600 -197.5351 -197.5351 0.52385389 0.58076853 0.54190228 0.44889087 -197.5351 0 255700 -197.5351 -197.5351 0.24549653 0.089857475 0.11416589 0.53246623 -197.5351 0 255800 -197.5351 -197.5351 0.12581078 0.033438589 0.043290208 0.30070355 -197.5351 0 255900 -197.5351 -197.5351 0.13099908 0.18698621 0.18035128 0.025659742 -197.5351 0 256000 -197.5351 -197.5351 -0.007358041 0.0055821445 -0.018124345 -0.0095319226 -197.5351 0 256100 -197.5351 -197.5351 0.021892401 0.044505267 0.02132663 -0.00015469411 -197.5351 0 256200 -197.5351 -197.5351 -0.012569084 -0.015873666 -0.019915101 -0.0019184852 -197.5351 0 256300 -197.5351 -197.5351 -0.0085341776 -0.008202682 -0.0046333311 -0.01276652 -197.5351 0 256332 -197.5351 -197.5351 0.0060284086 0.0098516377 0.0054370342 0.002796554 -197.5351 0 Loop time of 25.0048 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.535091379 -197.535103553 -197.535103553 Force two-norm initial, final = 0.0333944 5.49128e-05 Force max component initial, final = 0.0310741 4.02304e-05 Final line search alpha, max atom move = 1 4.02304e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.466 | 23.466 | 23.466 | 0.0 | 93.84 Neigh | 0.10694 | 0.10694 | 0.10694 | 0.0 | 0.43 Comm | 0.33842 | 0.33842 | 0.33842 | 0.0 | 1.35 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.042504 | 0.042504 | 0.042504 | 0.0 | 0.17 Other | | 1.051 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 256332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256332 -197.55078 -197.55078 -4.5779076 13.770817 3.3384748 -30.843014 -197.55078 0 256400 -197.55089 -197.55089 1.314014 0.74874688 0.54630022 2.646995 -197.55089 0 256500 -197.5509 -197.5509 -0.27902176 0.39107428 -0.075318843 -1.1528207 -197.5509 0 256600 -197.5509 -197.5509 -0.090931669 -0.23419163 -0.22012627 0.18152289 -197.5509 0 256700 -197.5509 -197.5509 0.036493878 0.060433309 0.0098695549 0.03917877 -197.5509 0 256800 -197.5509 -197.5509 -0.017792481 -0.040362246 -0.034452594 0.021437398 -197.5509 0 256900 -197.5509 -197.5509 -0.018843782 0.017336751 -0.00232065 -0.071547447 -197.5509 0 257000 -197.5509 -197.5509 0.00028797012 -0.00070290774 0.0012589259 0.00030789225 -197.5509 0 257065 -197.5509 -197.5509 -1.2643172e-05 -0.00013350753 2.2456079e-06 9.333241e-05 -197.5509 0 Loop time of 24.048 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.550775713 -197.550902227 -197.550902227 Force two-norm initial, final = 0.140625 4.15126e-06 Force max component initial, final = 0.125953 9.69196e-07 Final line search alpha, max atom move = 1 9.69196e-07 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.533 | 21.533 | 21.533 | 0.0 | 89.54 Neigh | 1.2579 | 1.2579 | 1.2579 | 0.0 | 5.23 Comm | 0.37741 | 0.37741 | 0.37741 | 0.0 | 1.57 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.021981 | 0.021981 | 0.021981 | 0.0 | 0.09 Other | | 0.8577 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 144 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257065 -197.57828 -197.57828 -8.939588 23.196948 4.1327112 -54.148423 -197.57828 0 257100 -197.57863 -197.57863 -0.52059725 -6.7562386 -1.09889 6.2933369 -197.57863 0 257200 -197.57866 -197.57866 1.1973826 4.1089142 -0.60876799 0.092001644 -197.57866 0 257300 -197.57867 -197.57867 -0.9065828 -0.84067011 -1.109853 -0.76922532 -197.57867 0 257400 -197.57867 -197.57867 -0.13425826 0.25751814 0.23452527 -0.89481818 -197.57867 0 257500 -197.57867 -197.57867 -0.066092679 -0.18527451 -0.12011785 0.10711432 -197.57867 0 257600 -197.57867 -197.57867 0.049971919 -0.022926795 0.063979078 0.10886347 -197.57867 0 257700 -197.57867 -197.57867 0.016758486 0.043319603 0.056829191 -0.049873337 -197.57867 0 257800 -197.57867 -197.57867 -0.00013093924 0.014432807 -0.019906398 0.0050807729 -197.57867 0 257900 -197.57867 -197.57867 4.0336528e-06 6.8806117e-06 1.6807067e-05 -1.158672e-05 -197.57867 0 257992 -197.57867 -197.57867 -3.3363369e-10 -1.0963814e-07 -1.6969332e-07 2.7833056e-07 -197.57867 0 Loop time of 29.8853 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.578282112 -197.578671657 -197.578671657 Force two-norm initial, final = 0.244639 1.42216e-09 Force max component initial, final = 0.221112 1.13662e-09 Final line search alpha, max atom move = 1 1.13662e-09 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.008 | 27.008 | 27.008 | 0.0 | 90.37 Neigh | 0.88078 | 0.88078 | 0.88078 | 0.0 | 2.95 Comm | 0.60888 | 0.60888 | 0.60888 | 0.0 | 2.04 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.01842 | 0.01842 | 0.01842 | 0.0 | 0.06 Other | | 1.368 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 257992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257992 -197.61716 -197.61716 -13.82906 31.545174 3.4696473 -76.502 -197.61716 0 258000 -197.61768 -197.61768 1.4882362 -2.7414739 2.5400216 4.6661608 -197.61768 0 258100 -197.6179 -197.6179 -0.33221243 0.022678659 1.0686612 -2.0879771 -197.6179 0 258200 -197.61793 -197.61793 0.95052633 0.50610926 0.57600864 1.7694611 -197.61793 0 258300 -197.61793 -197.61793 -0.1781362 -0.26575186 -0.49302308 0.22436635 -197.61793 0 258400 -197.61794 -197.61794 0.01578637 0.0019960032 -0.0055793237 0.050942432 -197.61794 0 258500 -197.61794 -197.61794 -0.01478697 -0.028141763 -0.027872626 0.011653478 -197.61794 0 258600 -197.61794 -197.61794 0.14523637 0.11183559 0.11514848 0.20872502 -197.61794 0 258700 -197.61794 -197.61794 -0.0038189071 -0.00031659833 0.011201364 -0.022341487 -197.61794 0 258800 -197.61794 -197.61794 -0.0056841682 -0.033328843 0.011580044 0.0046962946 -197.61794 0 258900 -197.61794 -197.61794 -0.0049569846 -0.0077807347 -0.0030132854 -0.0040769339 -197.61794 0 259000 -197.61794 -197.61794 -0.0037619979 -0.0053924413 -0.0066551049 0.00076155243 -197.61794 0 259055 -197.61794 -197.61794 7.8989586e-05 0.00091728943 0.00086311524 -0.0015434359 -197.61794 0 Loop time of 35.1239 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.61715709 -197.617936122 -197.617936122 Force two-norm initial, final = 0.343065 9.25085e-06 Force max component initial, final = 0.312358 6.30236e-06 Final line search alpha, max atom move = 1 6.30236e-06 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.442 | 31.442 | 31.442 | 0.0 | 89.52 Neigh | 1.875 | 1.875 | 1.875 | 0.0 | 5.34 Comm | 0.47761 | 0.47761 | 0.47761 | 0.0 | 1.36 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.022574 | 0.022574 | 0.022574 | 0.0 | 0.06 Other | | 1.307 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 228 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259055 -197.66659 -197.66659 -17.054335 38.881284 6.7913495 -96.83564 -197.66659 0 259100 -197.66772 -197.66772 -5.0169492 -8.2193775 -3.5347251 -3.2967449 -197.66772 0 259200 -197.66783 -197.66783 -0.92286102 -1.583786 -2.0378638 0.85306677 -197.66783 0 259300 -197.66784 -197.66784 1.7053939 1.6527929 1.6757868 1.7876019 -197.66784 0 259400 -197.66785 -197.66785 0.063757871 -0.0094664009 0.069865064 0.13087495 -197.66785 0 259500 -197.66785 -197.66785 -0.057517781 -0.028932765 -0.13884275 -0.0047778235 -197.66785 0 259600 -197.66785 -197.66785 0.00018927881 -0.0031050982 0.001965255 0.0017076796 -197.66785 0 259700 -197.66785 -197.66785 -0.0020640448 -0.0026164959 -0.0011289865 -0.002446652 -197.66785 0 259800 -197.66785 -197.66785 0.0011592221 -0.00033939938 0.0023791882 0.0014378775 -197.66785 0 259837 -197.66785 -197.66785 4.8902618e-06 1.4076171e-05 1.457407e-05 -1.3979456e-05 -197.66785 0 Loop time of 26.2465 on 1 procs for 782 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.666590518 -197.66784589 -197.66784589 Force two-norm initial, final = 0.433059 5.44838e-07 Force max component initial, final = 0.395317 1.50031e-07 Final line search alpha, max atom move = 0.5 7.50153e-08 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.99 | 22.99 | 22.99 | 0.0 | 87.59 Neigh | 1.8527 | 1.8527 | 1.8527 | 0.0 | 7.06 Comm | 0.49053 | 0.49053 | 0.49053 | 0.0 | 1.87 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.0017703 | 0.0017703 | 0.0017703 | 0.0 | 0.01 Other | | 0.911 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 215 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 259837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259837 -197.7255 -197.7255 -19.838446 45.917091 8.1937479 -113.62618 -197.7255 0 259900 -197.72715 -197.72715 -0.32210174 0.81628979 -5.9674697 4.1848747 -197.72715 0 260000 -197.72726 -197.72726 -1.1785143 -1.6838704 1.5122266 -3.3638993 -197.72726 0 260100 -197.72727 -197.72727 0.17529253 0.081201775 0.046615159 0.39806066 -197.72727 0 260200 -197.72727 -197.72727 -0.025798039 -0.2406793 -0.098506771 0.26179196 -197.72727 0 260300 -197.72727 -197.72727 0.053969144 0.067975794 0.048779467 0.04515217 -197.72727 0 260400 -197.72727 -197.72727 0.018026211 0.026463796 -0.015667067 0.043281904 -197.72727 0 260500 -197.72727 -197.72727 -0.0098048758 -0.012760418 -0.011639868 -0.0050143405 -197.72727 0 260600 -197.72727 -197.72727 -0.003051126 -0.0019011343 -0.00061358532 -0.0066386583 -197.72727 0 260681 -197.72727 -197.72727 0.00030382238 -0.00019720501 0.00056256115 0.00054611101 -197.72727 0 Loop time of 28.0125 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.725504704 -197.727274706 -197.727274706 Force two-norm initial, final = 0.508635 9.27233e-06 Force max component initial, final = 0.463769 2.29574e-06 Final line search alpha, max atom move = 1 2.29574e-06 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.229 | 25.229 | 25.229 | 0.0 | 90.06 Neigh | 1.5152 | 1.5152 | 1.5152 | 0.0 | 5.41 Comm | 0.41884 | 0.41884 | 0.41884 | 0.0 | 1.50 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0018589 | 0.0018589 | 0.0018589 | 0.0 | 0.01 Other | | 0.8471 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 194 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260681 -197.79232 -197.79232 -22.747683 48.995633 9.6539191 -126.8926 -197.79232 0 260700 -197.79411 -197.79411 -2.799972 5.7847374 -35.553885 21.369231 -197.79411 0 260800 -197.79456 -197.79456 0.013281989 -5.4189938 -0.17165964 5.6304994 -197.79456 0 260900 -197.79458 -197.79458 0.33658303 0.28973535 -0.73133228 1.451346 -197.79458 0 261000 -197.79458 -197.79458 -0.26068883 -0.12334071 -0.056649868 -0.6020759 -197.79458 0 261100 -197.79458 -197.79458 0.013596427 0.47156942 -0.18689684 -0.2438833 -197.79458 0 261200 -197.79458 -197.79458 0.027600113 0.044610498 0.021906216 0.016283624 -197.79458 0 261300 -197.79458 -197.79458 -0.0084841347 -0.019487927 0.0080809717 -0.014045449 -197.79458 0 261400 -197.79458 -197.79458 -0.0084965096 -0.014717169 -0.010863787 9.1427525e-05 -197.79458 0 261500 -197.79458 -197.79458 0.00024469912 0.0019653651 -0.00020574597 -0.0010255217 -197.79458 0 261576 -197.79458 -197.79458 -0.0022335755 0.0036823435 -0.004014899 -0.0063681709 -197.79458 0 Loop time of 29.3452 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.792317296 -197.79458333 -197.79458333 Force two-norm initial, final = 0.564788 3.69906e-05 Force max component initial, final = 0.517798 2.59906e-05 Final line search alpha, max atom move = 1 2.59906e-05 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.439 | 26.439 | 26.439 | 0.0 | 90.10 Neigh | 1.2342 | 1.2342 | 1.2342 | 0.0 | 4.21 Comm | 0.46935 | 0.46935 | 0.46935 | 0.0 | 1.60 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.01825 | 0.01825 | 0.01825 | 0.0 | 0.06 Other | | 1.184 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 162 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 : 261576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261576 -197.86495 -197.86495 -24.1265 48.679595 13.23837 -134.29746 -197.86495 0 261600 -197.86717 -197.86717 -2.603705 -0.67313504 0.96524277 -8.1032226 -197.86717 0 261700 -197.86755 -197.86755 -3.5820298 -6.0690935 1.0645148 -5.7415108 -197.86755 0 261800 -197.86761 -197.86761 0.16062067 1.8784824 -0.83486346 -0.56175688 -197.86761 0 261900 -197.86761 -197.86761 0.19271791 0.30041755 0.3317792 -0.054043028 -197.86761 0 262000 -197.86761 -197.86761 -0.098800596 -0.08526117 -0.099950529 -0.11119009 -197.86761 0 262100 -197.86761 -197.86761 0.15947131 0.067018383 0.065832001 0.34556353 -197.86761 0 262200 -197.86761 -197.86761 0.13216197 0.090713615 0.089935676 0.21583662 -197.86761 0 262300 -197.86761 -197.86761 0.013556713 0.025906751 -0.0010686739 0.015832061 -197.86761 0 262400 -197.86761 -197.86761 0.021726679 0.037513083 0.038621421 -0.010954469 -197.86761 0 262500 -197.86761 -197.86761 0.0048544013 -0.025070182 -0.021303091 0.060936477 -197.86761 0 262515 -197.86761 -197.86761 -0.0019547555 -0.0050898306 -0.0052697955 0.0044953597 -197.86761 0 Loop time of 30.7292 on 1 procs for 939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.864945043 -197.867609637 -197.867609637 Force two-norm initial, final = 0.59446 4.38134e-05 Force max component initial, final = 0.547875 2.14941e-05 Final line search alpha, max atom move = 1 2.14941e-05 Iterations, force evaluations = 939 1878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.54 | 27.54 | 27.54 | 0.0 | 89.62 Neigh | 1.4953 | 1.4953 | 1.4953 | 0.0 | 4.87 Comm | 0.53929 | 0.53929 | 0.53929 | 0.0 | 1.75 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.0020835 | 0.0020835 | 0.0020835 | 0.0 | 0.01 Other | | 1.152 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 174 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 : 262515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262515 -197.94071 -197.94071 -24.317278 46.560912 18.044046 -137.55679 -197.94071 0 262600 -197.94344 -197.94344 -1.7473504 -3.1358531 -3.2870867 1.1808886 -197.94344 0 262700 -197.94353 -197.94353 1.3864932 -1.1741979 0.0050840334 5.3285936 -197.94353 0 262800 -197.94357 -197.94357 1.3051761 0.3337582 0.64413317 2.937637 -197.94357 0 262900 -197.94359 -197.94359 -0.019093899 -0.28728328 -0.10942463 0.33942621 -197.94359 0 263000 -197.94359 -197.94359 -0.25180324 -0.41540242 -0.47187526 0.13186797 -197.94359 0 263100 -197.94359 -197.94359 0.055704179 0.090126057 -0.26664078 0.34362726 -197.94359 0 263200 -197.94359 -197.94359 -0.19342971 -0.31608551 -0.27824977 0.014046143 -197.94359 0 263300 -197.94359 -197.94359 0.12953198 0.052239647 0.04752048 0.2888358 -197.94359 0 263400 -197.94359 -197.94359 0.22724917 0.072985074 0.045556038 0.5632064 -197.94359 0 263500 -197.94359 -197.94359 0.08451832 -0.079595791 0.038283897 0.29486686 -197.94359 0 263600 -197.94359 -197.94359 -0.18265225 -0.19664734 -0.021807496 -0.32950193 -197.94359 0 263700 -197.94359 -197.94359 -0.010509515 -0.012299821 -0.019263915 3.5190353e-05 -197.94359 0 263800 -197.94359 -197.94359 0.0041282669 0.065354882 -0.042588742 -0.010381339 -197.94359 0 263870 -197.94359 -197.94359 0.0021132552 0.0045805961 -0.0050906523 0.0068498218 -197.94359 0 Loop time of 46.7538 on 1 procs for 1355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.940712177 -197.943594196 -197.943594196 Force two-norm initial, final = 0.606499 4.35226e-05 Force max component initial, final = 0.561026 2.79438e-05 Final line search alpha, max atom move = 1 2.79438e-05 Iterations, force evaluations = 1355 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.632 | 39.632 | 39.632 | 0.0 | 84.77 Neigh | 4.467 | 4.467 | 4.467 | 0.0 | 9.55 Comm | 0.92455 | 0.92455 | 0.92455 | 0.0 | 1.98 Output | 0.00053763 | 0.00053763 | 0.00053763 | 0.0 | 0.00 Modify | 0.0030682 | 0.0030682 | 0.0030682 | 0.0 | 0.01 Other | | 1.726 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 520 Dangerous builds = 435 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263870 -198.01641 -198.01641 -23.738539 39.881136 23.171006 -134.26776 -198.01641 0 263900 -198.0188 -198.0188 3.7899195 -6.2026439 4.0983931 13.474009 -198.0188 0 264000 -198.01919 -198.01919 -3.2790895 2.1864091 -8.2142693 -3.8094083 -198.01919 0 264100 -198.01927 -198.01927 -2.6105491 -0.6764928 -5.8790467 -1.2761079 -198.01927 0 264200 -198.01928 -198.01928 0.19609566 -0.07198178 -0.085349479 0.74561824 -198.01928 0 264300 -198.01928 -198.01928 -0.47562909 -0.76241518 -0.35575812 -0.30871396 -198.01928 0 264400 -198.01928 -198.01928 -0.027110987 -0.14819177 -0.059526252 0.12638506 -198.01928 0 264500 -198.01928 -198.01928 0.10476553 0.13759369 0.10830744 0.068395452 -198.01928 0 264600 -198.01928 -198.01928 0.14139333 0.3389795 0.20029431 -0.11509382 -198.01928 0 264700 -198.01928 -198.01928 -0.093629203 -0.068558244 -0.067661934 -0.14466743 -198.01928 0 264800 -198.01928 -198.01928 0.058531184 0.022865013 0.021583622 0.13114492 -198.01928 0 264900 -198.01928 -198.01928 -0.023672669 -0.035010923 -0.032917581 -0.0030895028 -198.01928 0 265000 -198.01928 -198.01928 -0.13288025 -0.25579752 -0.12391671 -0.018926513 -198.01928 0 265100 -198.01928 -198.01928 -0.10342184 -0.12666752 -0.13707159 -0.046526404 -198.01928 0 265200 -198.01928 -198.01928 0.032459405 0.031140325 0.020982299 0.04525559 -198.01928 0 265300 -198.01928 -198.01928 -0.040089223 -0.064566552 -0.052979575 -0.0027215422 -198.01928 0 265400 -198.01928 -198.01928 -0.0014079106 -0.0014100553 -0.0013587676 -0.0014549091 -198.01928 0 265496 -198.01928 -198.01928 3.7218834e-06 0.000160291 0.00016081384 -0.0003099392 -198.01928 0 Loop time of 54.2475 on 1 procs for 1626 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.01641362 -198.019282493 -198.019282493 Force two-norm initial, final = 0.588612 1.7998e-06 Force max component initial, final = 0.547464 1.26408e-06 Final line search alpha, max atom move = 0.5 6.32042e-07 Iterations, force evaluations = 1626 3252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.663 | 48.663 | 48.663 | 0.0 | 89.71 Neigh | 2.3928 | 2.3928 | 2.3928 | 0.0 | 4.41 Comm | 1.0601 | 1.0601 | 1.0601 | 0.0 | 1.95 Output | 0.00064206 | 0.00064206 | 0.00064206 | 0.0 | 0.00 Modify | 0.061012 | 0.061012 | 0.061012 | 0.0 | 0.11 Other | | 2.07 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 262 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265496 -198.08833 -198.08833 -22.773198 29.839427 27.40848 -125.5675 -198.08833 0 265500 -198.08996 -198.08996 11.957091 19.64953 10.908874 5.3128684 -198.08996 0 265600 -198.09075 -198.09075 6.4093044 1.4759577 3.6135927 14.138363 -198.09075 0 265700 -198.0909 -198.0909 -1.1883792 -2.8557155 -1.1123507 0.40292869 -198.0909 0 265800 -198.09091 -198.09091 -0.71975998 -0.90240738 -0.62256922 -0.63430333 -198.09091 0 265900 -198.09092 -198.09092 0.72091044 0.43433418 0.39178958 1.3366075 -198.09092 0 266000 -198.09092 -198.09092 0.33487428 0.42892994 0.27084106 0.30485185 -198.09092 0 266100 -198.09092 -198.09092 0.11415436 0.2115443 0.2012857 -0.070366922 -198.09092 0 266200 -198.09092 -198.09092 -0.072720413 -0.041416738 -0.063959927 -0.11278457 -198.09092 0 266300 -198.09092 -198.09092 0.022383024 0.021314054 0.008856355 0.036978664 -198.09092 0 266400 -198.09092 -198.09092 0.032252575 0.042470616 0.070290291 -0.016003182 -198.09092 0 266500 -198.09092 -198.09092 0.043554401 0.17113833 0.00057014572 -0.041045276 -198.09092 0 266600 -198.09092 -198.09092 0.020556367 0.031078264 0.017006276 0.01358456 -198.09092 0 266700 -198.09092 -198.09092 -0.017383447 -0.027519305 -0.037851859 0.013220822 -198.09092 0 266800 -198.09092 -198.09092 -0.0056120951 -0.0080313643 -0.0083681133 -0.00043680777 -198.09092 0 266900 -198.09092 -198.09092 0.15661683 0.22330634 -0.0085401235 0.25508428 -198.09092 0 267000 -198.09092 -198.09092 0.001581263 -0.00077092653 0.0022869975 0.0032277179 -198.09092 0 267100 -198.09092 -198.09092 -0.0099390566 -0.042228784 -0.050205443 0.062617057 -198.09092 0 267200 -198.09092 -198.09092 0.00087011447 -0.016729432 0.008712657 0.010627119 -198.09092 0 267300 -198.09092 -198.09092 0.00016431624 -0.0014636519 0.00067746352 0.0012791371 -198.09092 0 267400 -198.09092 -198.09092 0.00048630578 -9.5601826e-05 -0.00017681975 0.0017313389 -198.09092 0 267500 -198.09092 -198.09092 1.9555926e-05 0.00029917114 -0.00038364988 0.00014314653 -198.09092 0 267506 -198.09092 -198.09092 4.7035256e-05 -0.00020777339 0.00035636246 -7.4833072e-06 -198.09092 0 Loop time of 67.6624 on 1 procs for 2010 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 = -198.088328844 -198.090921478 -198.090921478 Force two-norm initial, final = 0.547222 1.74466e-06 Force max component initial, final = 0.511865 1.45247e-06 Final line search alpha, max atom move = 1 1.45247e-06 Iterations, force evaluations = 2010 4017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.333 | 61.333 | 61.333 | 0.0 | 90.65 Neigh | 2.3248 | 2.3248 | 2.3248 | 0.0 | 3.44 Comm | 1.1892 | 1.1892 | 1.1892 | 0.0 | 1.76 Output | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.00 Modify | 0.024961 | 0.024961 | 0.024961 | 0.0 | 0.04 Other | | 2.789 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 308 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267506 -198.15252 -198.15252 -19.114072 17.649531 33.920609 -108.91236 -198.15252 0 267600 -198.15434 -198.15434 0.76123308 2.4635712 -2.9888436 2.8089716 -198.15434 0 267700 -198.1545 -198.1545 0.21454691 3.0460655 -1.4151498 -0.98727502 -198.1545 0 267800 -198.15453 -198.15453 1.04457 4.9653056 -1.5248086 -0.30678707 -198.15453 0 267900 -198.15453 -198.15453 0.073804202 0.020438819 -0.28182427 0.48279806 -198.15453 0 268000 -198.15454 -198.15454 0.03825522 -0.27412369 0.025440839 0.36344852 -198.15454 0 268100 -198.15454 -198.15454 -0.05861509 -0.20776836 -0.19744405 0.22936714 -198.15454 0 268200 -198.15454 -198.15454 -0.014400968 0.004422443 -0.0016726508 -0.045952696 -198.15454 0 268300 -198.15454 -198.15454 -0.15798375 -0.4483614 -0.44917333 0.42358348 -198.15454 0 268400 -198.15454 -198.15454 -0.05954394 -0.079459803 -0.088197031 -0.010974985 -198.15454 0 268500 -198.15454 -198.15454 -0.003273998 0.00082823041 -0.0091233419 -0.0015268827 -198.15454 0 268600 -198.15454 -198.15454 0.00023075592 -0.0036779333 0.0061470574 -0.0017768563 -198.15454 0 268637 -198.15454 -198.15454 -4.6178368e-06 -0.00010449982 -3.5325208e-05 0.00012597151 -198.15454 0 Loop time of 37.7674 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.152517876 -198.154536467 -198.154536467 Force two-norm initial, final = 0.478905 1.01259e-06 Force max component initial, final = 0.443932 5.13596e-07 Final line search alpha, max atom move = 1 5.13596e-07 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.974 | 32.974 | 32.974 | 0.0 | 87.31 Neigh | 2.7749 | 2.7749 | 2.7749 | 0.0 | 7.35 Comm | 0.74344 | 0.74344 | 0.74344 | 0.0 | 1.97 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0023272 | 0.0023272 | 0.0023272 | 0.0 | 0.01 Other | | 1.272 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 338 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268637 -198.20503 -198.20503 -16.562181 0.91129584 39.831473 -90.429313 -198.20503 0 268700 -198.20627 -198.20627 3.3419736 6.1892928 4.1990185 -0.36239042 -198.20627 0 268800 -198.20638 -198.20638 0.034561439 -0.46236569 4.1341931 -3.5681431 -198.20638 0 268900 -198.20641 -198.20641 -0.14734845 -0.56909398 -0.23054581 0.35759444 -198.20641 0 269000 -198.20641 -198.20641 0.49164398 0.034571231 0.11358651 1.3267742 -198.20641 0 269100 -198.20641 -198.20641 -0.15573192 0.0078243772 -0.0350832 -0.43993693 -198.20641 0 269200 -198.20641 -198.20641 -0.0080503099 -0.094798118 0.034574797 0.036072392 -198.20641 0 269300 -198.20641 -198.20641 -0.0059937821 0.037711737 -0.033861987 -0.021831096 -198.20641 0 269400 -198.20641 -198.20641 -6.0824903e-05 0.00010485303 -0.00016251501 -0.00012481273 -198.20641 0 269500 -198.20641 -198.20641 -7.8301203e-06 -3.5856622e-05 2.6369332e-05 -1.4003071e-05 -198.20641 0 269559 -198.20641 -198.20641 -3.1349045e-07 -1.9165942e-07 -4.8466475e-07 -2.6414716e-07 -198.20641 0 Loop time of 30.4517 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.205033262 -198.206410364 -198.206410364 Force two-norm initial, final = 0.409297 2.66026e-09 Force max component initial, final = 0.368526 1.97448e-09 Final line search alpha, max atom move = 1 1.97448e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.762 | 26.762 | 26.762 | 0.0 | 87.88 Neigh | 1.9712 | 1.9712 | 1.9712 | 0.0 | 6.47 Comm | 0.56295 | 0.56295 | 0.56295 | 0.0 | 1.85 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.022447 | 0.022447 | 0.022447 | 0.0 | 0.07 Other | | 1.133 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 226 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 269559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269559 -198.24308 -198.24308 -12.433033 -15.99926 44.829807 -66.129646 -198.24308 0 269600 -198.24373 -198.24373 -4.2806983 -10.795383 -4.6949358 2.6482241 -198.24373 0 269700 -198.24381 -198.24381 -1.8323914 -0.68444199 -0.27735073 -4.5353814 -198.24381 0 269800 -198.24384 -198.24384 0.57380824 0.4509684 1.4001501 -0.12969375 -198.24384 0 269900 -198.24385 -198.24385 -0.023801864 -0.00045430071 0.11255809 -0.18350938 -198.24385 0 270000 -198.24385 -198.24385 0.24686059 0.14458532 0.16486841 0.43112803 -198.24385 0 270100 -198.24385 -198.24385 0.29940603 0.091828672 0.24873176 0.55765765 -198.24385 0 270200 -198.24385 -198.24385 0.01329151 -0.011206638 0.028310488 0.022770681 -198.24385 0 270300 -198.24385 -198.24385 -0.016768245 -0.061052651 -0.041717396 0.052465311 -198.24385 0 270400 -198.24385 -198.24385 -0.001319544 0.00021395016 -0.0068941536 0.0027215716 -198.24385 0 270500 -198.24385 -198.24385 -0.00054525828 -0.0029346373 0.0010943412 0.00020452132 -198.24385 0 270600 -198.24385 -198.24385 -0.00049457929 0.0001569725 -0.00011182113 -0.0015288892 -198.24385 0 270700 -198.24385 -198.24385 9.0235502e-05 2.7786031e-05 0.00014416893 9.8751545e-05 -198.24385 0 270800 -198.24385 -198.24385 2.314036e-05 2.6712124e-05 3.7361181e-06 3.8972837e-05 -198.24385 0 270854 -198.24385 -198.24385 6.7046377e-05 2.8264538e-05 8.1598602e-05 9.1275992e-05 -198.24385 0 Loop time of 42.2524 on 1 procs for 1295 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.243079156 -198.243846955 -198.243846955 Force two-norm initial, final = 0.33625 6.30223e-07 Force max component initial, final = 0.269457 3.71979e-07 Final line search alpha, max atom move = 1 3.71979e-07 Iterations, force evaluations = 1295 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.638 | 37.638 | 37.638 | 0.0 | 89.08 Neigh | 2.071 | 2.071 | 2.071 | 0.0 | 4.90 Comm | 0.65108 | 0.65108 | 0.65108 | 0.0 | 1.54 Output | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.00 Modify | 0.039422 | 0.039422 | 0.039422 | 0.0 | 0.09 Other | | 1.852 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 262 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 270854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270854 -198.26533 -198.26533 -4.6722157 -30.909821 49.402208 -32.509034 -198.26533 0 270900 -198.26558 -198.26558 3.4097822 2.2214121 4.2365476 3.771387 -198.26558 0 271000 -198.26561 -198.26561 0.68838756 1.4922193 0.1644454 0.40849803 -198.26561 0 271100 -198.26561 -198.26561 -0.38565441 -0.61582448 -0.68256143 0.14142267 -198.26561 0 271200 -198.26562 -198.26562 -1.1452213 -1.7803681 -0.71442853 -0.94086716 -198.26562 0 271300 -198.26562 -198.26562 -0.48150852 -0.84563615 -0.86754287 0.26865345 -198.26562 0 271400 -198.26562 -198.26562 0.43786043 0.0011866401 0.95365469 0.35873996 -198.26562 0 271500 -198.26562 -198.26562 -0.17099498 -0.24234471 -0.31003658 0.039396344 -198.26562 0 271600 -198.26562 -198.26562 0.034108393 0.09438638 -0.46420937 0.47214817 -198.26562 0 271700 -198.26562 -198.26562 -0.2625414 -0.48416209 -0.45942631 0.1559642 -198.26562 0 271800 -198.26562 -198.26562 -0.1554811 -0.27607091 -0.27405657 0.083684188 -198.26562 0 271900 -198.26562 -198.26562 -0.15008385 -0.27516579 -0.27784632 0.10276058 -198.26562 0 272000 -198.26562 -198.26562 0.17783518 0.092578379 0.095580583 0.34534656 -198.26562 0 272100 -198.26562 -198.26562 -0.1408556 -0.07023019 -0.058450072 -0.29388655 -198.26562 0 272200 -198.26562 -198.26562 -0.1463488 -0.073969493 -0.084774985 -0.28030191 -198.26562 0 272300 -198.26562 -198.26562 -0.074425231 -0.069141316 0.035849077 -0.18998346 -198.26562 0 272400 -198.26562 -198.26562 -0.042429696 -0.070251951 -0.098028396 0.040991258 -198.26562 0 272500 -198.26562 -198.26562 -0.045366968 -0.099649925 -0.076184898 0.03973392 -198.26562 0 272600 -198.26562 -198.26562 -0.046531785 -0.085022164 -0.10532072 0.050747532 -198.26562 0 272700 -198.26562 -198.26562 -0.022698153 -0.015377433 -0.023273427 -0.029443599 -198.26562 0 272800 -198.26562 -198.26562 -0.00078605936 -0.0014872981 -0.0014897453 0.00061886528 -198.26562 0 272900 -198.26562 -198.26562 0.00090093068 0.00051766493 0.001199004 0.00098612306 -198.26562 0 273000 -198.26562 -198.26562 9.8436602e-06 4.6080787e-05 -0.00035746099 0.00034091119 -198.26562 0 273100 -198.26562 -198.26562 3.151411e-05 -0.00035839775 0.00022310243 0.00022983765 -198.26562 0 273200 -198.26562 -198.26562 1.720805e-05 -4.1148689e-05 9.4729717e-05 -1.9568779e-06 -198.26562 0 273300 -198.26562 -198.26562 2.247114e-06 8.7307472e-05 5.8372953e-05 -0.00013893908 -198.26562 0 273362 -198.26562 -198.26562 -4.1826538e-08 2.307281e-07 -3.4290761e-07 -1.3300102e-08 -198.26562 0 Loop time of 79.2379 on 1 procs for 2508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.265334425 -198.265621885 -198.265621885 Force two-norm initial, final = 0.273651 3.11112e-08 Force max component initial, final = 0.201273 8.0761e-09 Final line search alpha, max atom move = 0.5 4.03805e-09 Iterations, force evaluations = 2508 5014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.539 | 73.539 | 73.539 | 0.0 | 92.81 Neigh | 1.6781 | 1.6781 | 1.6781 | 0.0 | 2.12 Comm | 1.0044 | 1.0044 | 1.0044 | 0.0 | 1.27 Output | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.00 Modify | 0.021696 | 0.021696 | 0.021696 | 0.0 | 0.03 Other | | 2.994 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 198 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273362 -198.27211 -198.27211 -2.8535542 -48.046797 51.499652 -12.013518 -198.27211 0 273400 -198.2722 -198.2722 1.1934104 0.30503991 0.89343855 2.3817528 -198.2722 0 273500 -198.27221 -198.27221 -0.39787682 -0.71368488 -0.66986316 0.18991758 -198.27221 0 273600 -198.27221 -198.27221 -0.15316112 -0.28407901 -0.27627219 0.10086785 -198.27221 0 273700 -198.27221 -198.27221 -0.09195425 -0.18389336 -0.18332759 0.091358195 -198.27221 0 273800 -198.27221 -198.27221 -0.052563164 -0.04387576 -0.013007553 -0.10080618 -198.27221 0 273900 -198.27221 -198.27221 -0.0002401806 -0.0014638307 -0.0031125133 0.0038558022 -198.27221 0 274000 -198.27221 -198.27221 -0.0064170359 0.00038892148 -0.028784479 0.0091444499 -198.27221 0 274088 -198.27221 -198.27221 3.7272788e-05 -7.3638412e-05 0.00013960268 4.5854094e-05 -198.27221 0 Loop time of 22.6164 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.272113242 -198.272206989 -198.272206989 Force two-norm initial, final = 0.29126 3.41808e-06 Force max component initial, final = 0.209786 8.02807e-07 Final line search alpha, max atom move = 0.5 4.01404e-07 Iterations, force evaluations = 726 1451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.927 | 20.927 | 20.927 | 0.0 | 92.53 Neigh | 0.33143 | 0.33143 | 0.33143 | 0.0 | 1.47 Comm | 0.40677 | 0.40677 | 0.40677 | 0.0 | 1.80 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0015633 | 0.0015633 | 0.0015633 | 0.0 | 0.01 Other | | 0.9492 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 274088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274088 -198.26556 -198.26556 3.3975376 -58.516905 53.640062 15.069455 -198.26556 0 274100 -198.26567 -198.26567 -1.2567399 -4.3604154 -0.40397941 0.99417524 -198.26567 0 274200 -198.26567 -198.26567 0.46140081 0.79019439 0.69997884 -0.10597081 -198.26567 0 274300 -198.26567 -198.26567 0.024324697 0.026495408 0.083276032 -0.036797349 -198.26567 0 274400 -198.26567 -198.26567 0.010126016 0.00090644489 0.0086952258 0.020776377 -198.26567 0 274500 -198.26567 -198.26567 0.00041851049 -0.00089014459 -0.00078927497 0.002934951 -198.26567 0 274600 -198.26567 -198.26567 -0.002033549 0.0066838099 -0.0045197919 -0.0082646652 -198.26567 0 274700 -198.26567 -198.26567 -0.0087564724 -0.010322181 -0.0062093884 -0.0097378475 -198.26567 0 274800 -198.26567 -198.26567 0.0001696273 0.00016469755 0.00017531808 0.00016886627 -198.26567 0 274830 -198.26567 -198.26567 -6.2842647e-07 -6.3667927e-07 -3.6985384e-07 -8.7874631e-07 -198.26567 0 Loop time of 23.0747 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.265560721 -198.265673801 -198.265673801 Force two-norm initial, final = 0.329302 2.80972e-07 Force max component initial, final = 0.238364 6.71631e-08 Final line search alpha, max atom move = 0.5 3.35815e-08 Iterations, force evaluations = 742 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.786 | 21.786 | 21.786 | 0.0 | 94.41 Neigh | 0.1436 | 0.1436 | 0.1436 | 0.0 | 0.62 Comm | 0.28876 | 0.28876 | 0.28876 | 0.0 | 1.25 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.001627 | 0.001627 | 0.001627 | 0.0 | 0.01 Other | | 0.8547 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 18 Dangerous builds = 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 : 274830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274830 -198.24639 -198.24639 4.4103044 -3.7228593 -14.557602 31.511375 -198.24639 0 274900 -198.24656 -198.24656 -1.1424291 -1.8511163 -2.2862006 0.71002962 -198.24656 0 275000 -198.24657 -198.24657 0.77595305 0.94210532 0.94262425 0.44312957 -198.24657 0 275100 -198.24657 -198.24657 0.61489338 0.98013583 0.93394505 -0.069400731 -198.24657 0 275200 -198.24657 -198.24657 0.31783734 0.67591171 -0.15944917 0.43704949 -198.24657 0 275300 -198.24657 -198.24657 -0.14392889 -0.061086781 -0.10852011 -0.26217979 -198.24657 0 275400 -198.24657 -198.24657 -0.029807362 -0.0186049 -0.011135664 -0.059681522 -198.24657 0 275500 -198.24657 -198.24657 0.022433145 -0.028060635 -0.023317507 0.11867758 -198.24657 0 275600 -198.24657 -198.24657 0.0048922971 0.031873476 0.07977238 -0.096968964 -198.24657 0 275700 -198.24657 -198.24657 0.02205701 0.02298863 0.017250874 0.025931526 -198.24657 0 275800 -198.24657 -198.24657 0.0072983409 0.013961643 0.011160912 -0.0032275315 -198.24657 0 275831 -198.24657 -198.24657 0.003485469 0.0084999574 0.0046514923 -0.0026950429 -198.24657 0 Loop time of 31.8394 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.246385835 -198.246574219 -198.246574219 Force two-norm initial, final = 0.144858 4.47756e-05 Force max component initial, final = 0.128363 3.46267e-05 Final line search alpha, max atom move = 1 3.46267e-05 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.214 | 29.214 | 29.214 | 0.0 | 91.75 Neigh | 0.70712 | 0.70712 | 0.70712 | 0.0 | 2.22 Comm | 0.40037 | 0.40037 | 0.40037 | 0.0 | 1.26 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.0023022 | 0.0023022 | 0.0023022 | 0.0 | 0.01 Other | | 1.515 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 275831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275831 -198.22647 -198.22647 4.1502706 -67.49964 48.670287 31.280165 -198.22647 0 275900 -198.22674 -198.22674 -0.14103265 1.4161601 -0.42824354 -1.4110145 -198.22674 0 276000 -198.22675 -198.22675 0.55102337 0.53781528 0.34460702 0.77064781 -198.22675 0 276100 -198.22675 -198.22675 0.34685208 0.078046914 0.12957136 0.83293796 -198.22675 0 276200 -198.22675 -198.22675 -0.22867748 -0.099314918 -0.54390534 -0.042812194 -198.22675 0 276300 -198.22675 -198.22675 0.0012768436 -0.0080222256 0.0079164905 0.0039362658 -198.22675 0 276400 -198.22675 -198.22675 -0.0031484146 0.0079201025 0.023254685 -0.040620031 -198.22675 0 276500 -198.22675 -198.22675 0.0024177226 0.0046251865 0.0028649922 -0.0002370108 -198.22675 0 276533 -198.22675 -198.22675 0.00030359893 0.0014839531 0.00028362886 -0.00085678511 -198.22675 0 Loop time of 23.642 on 1 procs for 702 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 = -198.226471271 -198.226753591 -198.226753591 Force two-norm initial, final = 0.363323 9.53524e-06 Force max component initial, final = 0.274978 6.04793e-06 Final line search alpha, max atom move = 1 6.04793e-06 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.697 | 21.697 | 21.697 | 0.0 | 91.77 Neigh | 0.63892 | 0.63892 | 0.63892 | 0.0 | 2.70 Comm | 0.31049 | 0.31049 | 0.31049 | 0.0 | 1.31 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.0016339 | 0.0016339 | 0.0016339 | 0.0 | 0.01 Other | | 0.9938 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 276533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276533 -198.20079 -198.20079 7.3568859 -67.803832 45.121193 44.753297 -198.20079 0 276600 -198.20118 -198.20118 -4.9453169 -6.940841 -5.2248932 -2.6702166 -198.20118 0 276700 -198.20121 -198.20121 0.53970771 -0.70120345 1.3904763 0.92985029 -198.20121 0 276800 -198.20121 -198.20121 -0.034815188 0.34438286 0.025710557 -0.47453898 -198.20121 0 276900 -198.20121 -198.20121 0.020180117 0.011595886 0.025288234 0.023656229 -198.20121 0 277000 -198.20121 -198.20121 0.048004805 0.050549656 0.04137208 0.052092677 -198.20121 0 277100 -198.20121 -198.20121 -0.003105121 -0.010703403 -0.012144532 0.013532571 -198.20121 0 277200 -198.20121 -198.20121 -0.011370619 -0.048434684 -0.035871034 0.05019386 -198.20121 0 277300 -198.20121 -198.20121 0.0014358597 0.0019753698 0.0030956465 -0.00076343719 -198.20121 0 277400 -198.20121 -198.20121 0.0022056426 0.0022031867 -0.00061394069 0.0050276818 -198.20121 0 277500 -198.20121 -198.20121 -3.1815733e-05 4.4078516e-05 -9.9689414e-05 -3.98363e-05 -198.20121 0 277600 -198.20121 -198.20121 6.2688604e-09 9.9606791e-10 1.0887816e-08 6.9226974e-09 -198.20121 0 277700 -198.20121 -198.20121 3.3260429e-08 3.6809693e-08 2.928007e-08 3.3691525e-08 -198.20121 0 277800 -198.20121 -198.20121 -2.0542371e-10 -5.6480077e-09 6.0757146e-09 -1.0439781e-09 -198.20121 0 277851 -198.20121 -198.20121 1.4686766e-10 3.2590862e-10 5.2023511e-11 6.2670867e-11 -198.20121 0 Loop time of 44.7079 on 1 procs for 1318 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 = -198.200794862 -198.201210774 -198.201210774 Force two-norm initial, final = 0.380431 1.59498e-12 Force max component initial, final = 0.276226 1.32834e-12 Final line search alpha, max atom move = 1 1.32834e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.391 | 40.391 | 40.391 | 0.0 | 90.34 Neigh | 1.5039 | 1.5039 | 1.5039 | 0.0 | 3.36 Comm | 0.82181 | 0.82181 | 0.82181 | 0.0 | 1.84 Output | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.00 Modify | 0.020638 | 0.020638 | 0.020638 | 0.0 | 0.05 Other | | 1.97 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 172 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 277851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277851 -198.17323 -198.17323 10.576299 -60.928675 41.276448 51.381126 -198.17323 0 277900 -198.17367 -198.17367 -1.3943091 -2.3135266 -2.7654157 0.8960151 -198.17367 0 278000 -198.1737 -198.1737 2.1245304 3.1928911 1.4289812 1.7517189 -198.1737 0 278100 -198.1737 -198.1737 0.0058262546 -0.1108374 -0.12628919 0.25460535 -198.1737 0 278200 -198.1737 -198.1737 0.24644354 0.27433721 0.25332592 0.2116675 -198.1737 0 278300 -198.1737 -198.1737 -0.0012426554 -0.032535209 -0.0014826206 0.030289863 -198.1737 0 278400 -198.1737 -198.1737 0.020274813 0.039042948 0.022199 -0.00041750981 -198.1737 0 278500 -198.1737 -198.1737 0.0078952137 0.010643283 0.01686594 -0.0038235817 -198.1737 0 278600 -198.1737 -198.1737 -0.0038619663 0.033976082 0.015061353 -0.060623334 -198.1737 0 278700 -198.1737 -198.1737 -0.0040624969 -0.0031748103 -0.0047225358 -0.0042901445 -198.1737 0 278800 -198.1737 -198.1737 -0.0086703193 -0.0058902112 -0.005634115 -0.014486632 -198.1737 0 278900 -198.1737 -198.1737 -0.014790622 -0.025596484 -0.0047121938 -0.014063187 -198.1737 0 279000 -198.1737 -198.1737 0.0094352148 0.0081106702 0.011076456 0.0091185185 -198.1737 0 279100 -198.1737 -198.1737 0.00092964085 -0.00094777393 -0.00017850265 0.0039151991 -198.1737 0 279200 -198.1737 -198.1737 0.0025513716 0.0058600301 0.00061612508 0.0011779597 -198.1737 0 279296 -198.1737 -198.1737 9.7533846e-05 -7.4278145e-05 5.2648601e-06 0.00036161482 -198.1737 0 Loop time of 45.9991 on 1 procs for 1445 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.173230161 -198.173697841 -198.173697841 Force two-norm initial, final = 0.367931 3.79928e-06 Force max component initial, final = 0.248234 1.47313e-06 Final line search alpha, max atom move = 1 1.47313e-06 Iterations, force evaluations = 1445 2890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.998 | 41.998 | 41.998 | 0.0 | 91.30 Neigh | 1.1133 | 1.1133 | 1.1133 | 0.0 | 2.42 Comm | 0.61306 | 0.61306 | 0.61306 | 0.0 | 1.33 Output | 0.020985 | 0.020985 | 0.020985 | 0.0 | 0.05 Modify | 0.023561 | 0.023561 | 0.023561 | 0.0 | 0.05 Other | | 2.23 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 132 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 : 279296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279296 -198.14697 -198.14697 10.232368 -52.505592 34.517165 48.68553 -198.14697 0 279300 -198.1471 -198.1471 -35.170021 -66.774606 -16.004961 -22.730494 -198.1471 0 279400 -198.14736 -198.14736 -2.317333 -2.3866049 -3.6865979 -0.87879622 -198.14736 0 279500 -198.14738 -198.14738 0.49818389 0.026492075 0.36721948 1.1008401 -198.14738 0 279600 -198.14738 -198.14738 0.0020558242 -0.022349721 -0.053849685 0.082366879 -198.14738 0 279700 -198.14738 -198.14738 0.026755619 0.002956699 0.0092588602 0.068051297 -198.14738 0 279800 -198.14738 -198.14738 0.012613557 0.025971005 0.034876079 -0.023006414 -198.14738 0 279900 -198.14738 -198.14738 -0.0076567902 -0.014648501 -0.034911334 0.026589464 -198.14738 0 280000 -198.14738 -198.14738 -0.013026288 -0.007696701 0.13681824 -0.1682004 -198.14738 0 280100 -198.14738 -198.14738 0.0025398168 0.010636788 0.011475904 -0.014493242 -198.14738 0 280200 -198.14738 -198.14738 0.01226533 0.019545011 0.01388471 0.0033662682 -198.14738 0 280300 -198.14738 -198.14738 0.0022438585 -0.0055852964 0.0068232906 0.0054935812 -198.14738 0 280400 -198.14738 -198.14738 -0.00030518531 -0.0014493745 0.00036799458 0.00016582403 -198.14738 0 280449 -198.14738 -198.14738 2.0950097e-05 -0.000105683 -7.1351877e-05 0.00023988517 -198.14738 0 Loop time of 37.6595 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.146972869 -198.147381659 -198.147381659 Force two-norm initial, final = 0.326201 1.13396e-06 Force max component initial, final = 0.213937 9.77332e-07 Final line search alpha, max atom move = 1 9.77332e-07 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.195 | 34.195 | 34.195 | 0.0 | 90.80 Neigh | 1.4726 | 1.4726 | 1.4726 | 0.0 | 3.91 Comm | 0.54084 | 0.54084 | 0.54084 | 0.0 | 1.44 Output | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.00 Modify | 0.022925 | 0.022925 | 0.022925 | 0.0 | 0.06 Other | | 1.428 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 194 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 280449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280449 -198.12466 -198.12466 7.4323586 -44.554929 27.009367 39.842637 -198.12466 0 280500 -198.12493 -198.12493 1.6761533 -0.1421828 4.0039487 1.1666941 -198.12493 0 280600 -198.12495 -198.12495 -0.3548179 -0.59571994 0.2937364 -0.76247015 -198.12495 0 280700 -198.12495 -198.12495 -0.82286425 -1.1990481 -1.0787017 -0.19084292 -198.12495 0 280800 -198.12495 -198.12495 0.021754933 0.030381189 0.036891081 -0.0020074722 -198.12495 0 280900 -198.12495 -198.12495 0.035335316 0.0055490471 0.048971055 0.051485846 -198.12495 0 281000 -198.12495 -198.12495 -0.011508263 -0.039177679 -0.025072922 0.029725811 -198.12495 0 281100 -198.12495 -198.12495 -0.037371416 -0.048990517 -0.038760794 -0.024362936 -198.12495 0 281200 -198.12495 -198.12495 -0.0045197936 -0.012767187 0.011115323 -0.011907517 -198.12495 0 281293 -198.12495 -198.12495 0.0033971692 0.0066852684 0.00042320839 0.0030830308 -198.12495 0 Loop time of 27.1526 on 1 procs for 844 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.124663285 -198.124951983 -198.124951983 Force two-norm initial, final = 0.269292 3.21171e-05 Force max component initial, final = 0.181558 2.72504e-05 Final line search alpha, max atom move = 1 2.72504e-05 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.949 | 24.949 | 24.949 | 0.0 | 91.89 Neigh | 0.66541 | 0.66541 | 0.66541 | 0.0 | 2.45 Comm | 0.37056 | 0.37056 | 0.37056 | 0.0 | 1.36 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0018878 | 0.0018878 | 0.0018878 | 0.0 | 0.01 Other | | 1.165 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 98 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281293 -198.10824 -198.10824 4.4721476 -31.913534 17.706217 27.62376 -198.10824 0 281300 -198.10834 -198.10834 -2.7824394 -1.0604324 -6.6374334 -0.64945251 -198.10834 0 281400 -198.10839 -198.10839 -0.44212738 -1.3336891 -0.70649791 0.71380489 -198.10839 0 281500 -198.10839 -198.10839 -0.33117241 -0.34188835 -0.37196134 -0.27966755 -198.10839 0 281600 -198.10839 -198.10839 -0.056454836 0.00090389134 -0.0078358641 -0.16243253 -198.10839 0 281700 -198.10839 -198.10839 0.011963441 -0.018671359 -0.032977784 0.087539465 -198.10839 0 281800 -198.10839 -198.10839 -0.041444724 -0.041628932 -0.048694915 -0.034010324 -198.10839 0 281900 -198.10839 -198.10839 0.0015533691 0.00099817363 0.0009902078 0.0026717259 -198.10839 0 281929 -198.10839 -198.10839 0.0031064491 -5.0404642e-05 0.012081799 -0.0027120465 -198.10839 0 Loop time of 20.3854 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.108240019 -198.108389911 -198.108389911 Force two-norm initial, final = 0.188103 5.33685e-05 Force max component initial, final = 0.130055 4.9233e-05 Final line search alpha, max atom move = 1 4.9233e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.754 | 18.754 | 18.754 | 0.0 | 92.00 Neigh | 0.52751 | 0.52751 | 0.52751 | 0.0 | 2.59 Comm | 0.37171 | 0.37171 | 0.37171 | 0.0 | 1.82 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0014656 | 0.0014656 | 0.0014656 | 0.0 | 0.01 Other | | 0.73 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 74 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281929 -198.09894 -198.09894 2.6192918 -17.237077 8.9851265 16.109826 -198.09894 0 282000 -198.09899 -198.09899 -0.0059810373 1.2821384 -1.3463399 0.046258372 -198.09899 0 282100 -198.09899 -198.09899 0.092745022 0.098431211 0.13487172 0.044932131 -198.09899 0 282200 -198.09899 -198.09899 -0.0205857 0.0045551946 -0.055021854 -0.01129044 -198.09899 0 282300 -198.09899 -198.09899 -0.01657976 -0.056771641 -0.0013545862 0.0083869468 -198.09899 0 282400 -198.09899 -198.09899 0.02489059 0.015951899 0.045551297 0.013168575 -198.09899 0 282500 -198.09899 -198.09899 -0.0012266771 -0.0044450031 -0.00044452301 0.0012094949 -198.09899 0 282600 -198.09899 -198.09899 -4.835113e-05 -5.240542e-05 0.00032996686 -0.00042261483 -198.09899 0 282630 -198.09899 -198.09899 7.2454316e-05 8.1183734e-05 5.1571531e-05 8.4607683e-05 -198.09899 0 Loop time of 21.9317 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.098944321 -198.098993083 -198.098993083 Force two-norm initial, final = 0.103833 6.69292e-07 Force max component initial, final = 0.0702479 3.44797e-07 Final line search alpha, max atom move = 1 3.44797e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.561 | 20.561 | 20.561 | 0.0 | 93.75 Neigh | 0.18069 | 0.18069 | 0.18069 | 0.0 | 0.82 Comm | 0.30787 | 0.30787 | 0.30787 | 0.0 | 1.40 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.042253 | 0.042253 | 0.042253 | 0.0 | 0.19 Other | | 0.8395 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 282630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282630 -198.09761 -198.09761 0.16172192 -3.3596277 1.1012474 2.7435461 -198.09761 0 282700 -198.09762 -198.09762 -0.004981413 -0.036813273 0.019613724 0.00225531 -198.09762 0 282800 -198.09762 -198.09762 -0.0094464716 0.018692553 -0.016368253 -0.030663715 -198.09762 0 282900 -198.09762 -198.09762 0.0010444292 0.0015197751 0.0011415633 0.00047194922 -198.09762 0 283000 -198.09762 -198.09762 -1.4818573e-05 -8.6893691e-07 -2.9363999e-05 -1.4222785e-05 -198.09762 0 283066 -198.09762 -198.09762 -1.486821e-06 -1.5372133e-06 -1.4946015e-06 -1.4286482e-06 -198.09762 0 Loop time of 13.7918 on 1 procs for 436 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 = -198.097612461 -198.097615318 -198.097615318 Force two-norm initial, final = 0.0186245 1.05105e-08 Force max component initial, final = 0.0136921 6.26502e-09 Final line search alpha, max atom move = 1 6.26502e-09 Iterations, force evaluations = 436 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.914 | 12.914 | 12.914 | 0.0 | 93.64 Neigh | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.92 Comm | 0.16757 | 0.16757 | 0.16757 | 0.0 | 1.22 Output | 0.020473 | 0.020473 | 0.020473 | 0.0 | 0.15 Modify | 0.00095534 | 0.00095534 | 0.00095534 | 0.0 | 0.01 Other | | 0.5618 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 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 : 283066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283066 -198.10442 -198.10442 -2.3762216 11.889484 -7.2767369 -11.741412 -198.10442 0 283100 -198.10444 -198.10444 1.3286528 0.40788667 1.0603126 2.517759 -198.10444 0 283200 -198.10444 -198.10444 0.72464839 0.67334212 0.66323496 0.8373681 -198.10444 0 283300 -198.10444 -198.10444 0.0090299116 0.0036445654 0.0010735109 0.022371659 -198.10444 0 283400 -198.10444 -198.10444 0.033157912 0.055765071 0.053717419 -0.010008755 -198.10444 0 283500 -198.10444 -198.10444 -0.012065748 -0.018419287 -0.013207612 -0.0045703431 -198.10444 0 283600 -198.10444 -198.10444 0.00049931401 0.00089790938 -5.3684203e-05 0.00065371686 -198.10444 0 283601 -198.10444 -198.10444 -0.001015627 -0.00081498622 -0.0024320904 0.00020019557 -198.10444 0 Loop time of 17.6963 on 1 procs for 535 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 = -198.10441732 -198.104443045 -198.104443045 Force two-norm initial, final = 0.0749378 1.08434e-05 Force max component initial, final = 0.0484556 9.91218e-06 Final line search alpha, max atom move = 1 9.91218e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.417 | 16.417 | 16.417 | 0.0 | 92.77 Neigh | 0.24297 | 0.24297 | 0.24297 | 0.0 | 1.37 Comm | 0.23907 | 0.23907 | 0.23907 | 0.0 | 1.35 Output | 0.020642 | 0.020642 | 0.020642 | 0.0 | 0.12 Modify | 0.0012643 | 0.0012643 | 0.0012643 | 0.0 | 0.01 Other | | 0.7757 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 283601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283601 -198.11874 -198.11874 -4.3583502 25.41135 -15.149599 -23.336801 -198.11874 0 283700 -198.11885 -198.11885 -0.662746 -0.91471189 0.33492028 -1.4084464 -198.11885 0 283800 -198.11885 -198.11885 0.039792653 0.05590275 0.11960325 -0.056128037 -198.11885 0 283900 -198.11885 -198.11885 -0.0048652398 -0.0037250923 -0.053199101 0.042328474 -198.11885 0 284000 -198.11885 -198.11885 -0.010634552 0.012535428 -0.073104436 0.028665352 -198.11885 0 284100 -198.11885 -198.11885 0.0067567431 0.0066916027 0.02323752 -0.009658893 -198.11885 0 284200 -198.11885 -198.11885 -0.00092667855 0.0068620681 -0.0029071545 -0.0067349493 -198.11885 0 284300 -198.11885 -198.11885 -0.021851324 -0.025966987 -0.0082198887 -0.031367096 -198.11885 0 284400 -198.11885 -198.11885 0.011600717 0.035036178 0.036428276 -0.036662303 -198.11885 0 284500 -198.11885 -198.11885 0.0010854234 -0.001426836 0.0043126215 0.00037048474 -198.11885 0 284600 -198.11885 -198.11885 0.0068237875 0.0079320363 0.0091108582 0.003428468 -198.11885 0 284700 -198.11885 -198.11885 -0.00089833828 -0.00077496758 -0.0009352551 -0.00098479216 -198.11885 0 284800 -198.11885 -198.11885 -2.0294827e-06 -6.7367238e-06 -3.6343964e-07 1.0117153e-06 -198.11885 0 284900 -198.11885 -198.11885 -4.3687133e-08 -1.2668195e-07 1.4202409e-08 -1.8581862e-08 -198.11885 0 285000 -198.11885 -198.11885 -1.8464368e-09 -5.8448235e-09 -4.6597149e-09 4.965228e-09 -198.11885 0 285002 -198.11885 -198.11885 -4.3156989e-09 -2.4909192e-09 -5.0591621e-09 -5.3970154e-09 -198.11885 0 Loop time of 46.3272 on 1 procs for 1401 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 = -198.118741185 -198.118848985 -198.118848985 Force two-norm initial, final = 0.154911 3.30474e-11 Force max component initial, final = 0.103562 2.19961e-11 Final line search alpha, max atom move = 1 2.19961e-11 Iterations, force evaluations = 1401 2802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.254 | 43.254 | 43.254 | 0.0 | 93.37 Neigh | 0.44178 | 0.44178 | 0.44178 | 0.0 | 0.95 Comm | 0.5405 | 0.5405 | 0.5405 | 0.0 | 1.17 Output | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.00 Modify | 0.0032761 | 0.0032761 | 0.0032761 | 0.0 | 0.01 Other | | 2.087 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 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 : 285002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285002 -198.13947 -198.13947 -7.4480673 37.850997 -23.327921 -36.867278 -198.13947 0 285100 -198.1397 -198.1397 -1.4496658 -0.41153564 -1.9134665 -2.0239953 -198.1397 0 285200 -198.1397 -198.1397 0.40972267 0.64337683 0.21690709 0.36888408 -198.1397 0 285300 -198.13971 -198.13971 -0.034273212 0.015723129 -0.017464659 -0.10107811 -198.13971 0 285400 -198.13971 -198.13971 0.0027643005 0.0064388339 0.020410199 -0.018556131 -198.13971 0 285500 -198.13971 -198.13971 0.0095566586 0.087981489 -0.11659499 0.057283476 -198.13971 0 285600 -198.13971 -198.13971 -7.7215362e-05 -0.00024400773 0.00023873202 -0.00022637038 -198.13971 0 285700 -198.13971 -198.13971 -9.0890906e-08 -9.0062243e-07 -1.7343629e-07 8.01386e-07 -198.13971 0 285708 -198.13971 -198.13971 -7.0417198e-09 -2.425348e-09 -7.9478819e-09 -1.0751929e-08 -198.13971 0 Loop time of 24.0543 on 1 procs for 706 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.139471057 -198.139706066 -198.139706066 Force two-norm initial, final = 0.237217 1.12903e-08 Force max component initial, final = 0.154252 2.24259e-09 Final line search alpha, max atom move = 0.5 1.1213e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.922 | 21.922 | 21.922 | 0.0 | 91.14 Neigh | 0.85604 | 0.85604 | 0.85604 | 0.0 | 3.56 Comm | 0.39781 | 0.39781 | 0.39781 | 0.0 | 1.65 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0017252 | 0.0017252 | 0.0017252 | 0.0 | 0.01 Other | | 0.8765 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 285708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285708 -198.16487 -198.16487 -9.664057 47.968375 -30.946209 -46.014337 -198.16487 0 285800 -198.16523 -198.16523 1.0190018 0.97887487 -0.28951362 2.367644 -198.16523 0 285900 -198.16524 -198.16524 0.12947832 0.29713241 0.12863435 -0.037331791 -198.16524 0 286000 -198.16524 -198.16524 -0.0062394815 0.02920241 0.021910356 -0.06983121 -198.16524 0 286100 -198.16524 -198.16524 -0.013682578 0.005927918 -0.057911157 0.010935505 -198.16524 0 286200 -198.16524 -198.16524 0.0022573337 0.0080881805 -0.0036555616 0.0023393821 -198.16524 0 286300 -198.16524 -198.16524 0.00046627511 0.0014131893 -2.4672724e-05 1.0308749e-05 -198.16524 0 286400 -198.16524 -198.16524 0.00025067103 -0.00027746576 -9.9787652e-05 0.0011292665 -198.16524 0 286414 -198.16524 -198.16524 -2.0237298e-07 -8.0664754e-08 7.7201337e-08 -6.0365552e-07 -198.16524 0 Loop time of 24.118 on 1 procs for 706 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.164872571 -198.165236087 -198.165236087 Force two-norm initial, final = 0.300949 3.49953e-07 Force max component initial, final = 0.195469 7.09489e-08 Final line search alpha, max atom move = 0.5 3.54745e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.508 | 21.508 | 21.508 | 0.0 | 89.18 Neigh | 1.0974 | 1.0974 | 1.0974 | 0.0 | 4.55 Comm | 0.36594 | 0.36594 | 0.36594 | 0.0 | 1.52 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0015297 | 0.0015297 | 0.0015297 | 0.0 | 0.01 Other | | 1.145 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 286414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286414 -198.19258 -198.19258 -8.8040011 58.469576 -36.542354 -48.339226 -198.19258 0 286500 -198.19301 -198.19301 -0.53261153 -1.0072182 -0.75904179 0.16842537 -198.19301 0 286600 -198.19302 -198.19302 0.10083977 0.051801685 0.65805068 -0.40733305 -198.19302 0 286700 -198.19302 -198.19302 -0.014902489 -0.017825324 -0.012193324 -0.014688819 -198.19302 0 286800 -198.19302 -198.19302 0.014804131 0.0018729449 0.015412836 0.027126613 -198.19302 0 286900 -198.19302 -198.19302 -0.0068760193 -0.0085006678 -0.0029802114 -0.0091471787 -198.19302 0 287000 -198.19302 -198.19302 8.0798592e-05 -5.4952878e-05 3.4097464e-05 0.00026325119 -198.19302 0 287100 -198.19302 -198.19302 3.8331623e-05 -8.6308984e-05 0.00057815374 -0.00037684988 -198.19302 0 287200 -198.19302 -198.19302 -2.1312793e-06 -5.7720055e-06 1.0312406e-07 -7.2495636e-07 -198.19302 0 287300 -198.19302 -198.19302 -4.9732766e-09 -5.2123008e-09 -4.1403029e-09 -5.5672261e-09 -198.19302 0 287400 -198.19302 -198.19302 -1.1964381e-09 3.0540219e-09 -3.5555611e-09 -3.0877752e-09 -198.19302 0 287435 -198.19302 -198.19302 2.7391385e-10 1.0212841e-10 6.0650222e-10 1.1311092e-10 -198.19302 0 Loop time of 34.201 on 1 procs for 1021 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 = -198.192583996 -198.193019006 -198.193019006 Force two-norm initial, final = 0.345321 4.03319e-12 Force max component initial, final = 0.238241 2.47162e-12 Final line search alpha, max atom move = 1 2.47162e-12 Iterations, force evaluations = 1021 2041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.464 | 31.464 | 31.464 | 0.0 | 92.00 Neigh | 1.0434 | 1.0434 | 1.0434 | 0.0 | 3.05 Comm | 0.36201 | 0.36201 | 0.36201 | 0.0 | 1.06 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.022767 | 0.022767 | 0.022767 | 0.0 | 0.07 Other | | 1.308 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 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 : 287435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287435 -198.21952 -198.21952 -9.2006106 62.655777 -42.448817 -47.808792 -198.21952 0 287500 -198.21992 -198.21992 -0.90190465 1.7934144 -1.1141318 -3.3849965 -198.21992 0 287600 -198.21995 -198.21995 0.15385581 -0.56058267 0.82700834 0.19514176 -198.21995 0 287700 -198.21995 -198.21995 0.085823971 0.26716955 0.16108316 -0.1707808 -198.21995 0 287800 -198.21995 -198.21995 -0.00083037416 0.0051764609 0.0014151862 -0.0090827696 -198.21995 0 287900 -198.21995 -198.21995 -0.0048211409 -0.0057005583 -0.0076164519 -0.0011464125 -198.21995 0 288000 -198.21995 -198.21995 0.0003532803 -0.0077584928 0.023299359 -0.014481025 -198.21995 0 288100 -198.21995 -198.21995 0.0020583259 0.0065810223 0.00041724601 -0.00082329069 -198.21995 0 288184 -198.21995 -198.21995 -0.00013078657 -0.00030694673 -0.00016962489 8.4211903e-05 -198.21995 0 Loop time of 26.1817 on 1 procs for 749 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 = -198.219516644 -198.219954192 -198.219954192 Force two-norm initial, final = 0.366696 5.23551e-06 Force max component initial, final = 0.255277 1.25002e-06 Final line search alpha, max atom move = 1 1.25002e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.385 | 23.385 | 23.385 | 0.0 | 89.32 Neigh | 1.5201 | 1.5201 | 1.5201 | 0.0 | 5.81 Comm | 0.43159 | 0.43159 | 0.43159 | 0.0 | 1.65 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.021972 | 0.021972 | 0.021972 | 0.0 | 0.08 Other | | 0.8232 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 170 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 : 288184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288184 -198.24214 -198.24214 -6.440923 63.602854 -46.283286 -36.642337 -198.24214 0 288200 -198.24241 -198.24241 0.69691828 2.6595285 -1.6050739 1.0363002 -198.24241 0 288300 -198.24246 -198.24246 -0.070492473 0.24640493 0.044850454 -0.5027328 -198.24246 0 288400 -198.24246 -198.24246 0.43459548 0.065611889 0.16438977 1.0737848 -198.24246 0 288500 -198.24247 -198.24247 0.16800904 0.071438305 0.07103021 0.36155859 -198.24247 0 288600 -198.24247 -198.24247 0.55702674 0.82327945 0.61390015 0.23390062 -198.24247 0 288700 -198.24247 -198.24247 0.084120821 0.24706747 0.075819785 -0.070524795 -198.24247 0 288800 -198.24247 -198.24247 -0.019874587 -0.02078283 -0.011649906 -0.027191026 -198.24247 0 288900 -198.24247 -198.24247 0.0065139202 0.0082469374 0.011187731 0.00010709207 -198.24247 0 289000 -198.24247 -198.24247 0.0025687451 0.0055075102 0.0089676063 -0.0067688812 -198.24247 0 289100 -198.24247 -198.24247 0.00096688704 0.0055495397 0.0087840752 -0.011432954 -198.24247 0 289200 -198.24247 -198.24247 0.0010269034 0.000944542 0.00073317682 0.0014029915 -198.24247 0 289264 -198.24247 -198.24247 -5.0204024e-08 -7.8400516e-07 8.9753322e-07 -2.6414013e-07 -198.24247 0 Loop time of 36.2556 on 1 procs for 1080 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 = -198.242137522 -198.242466123 -198.242466123 Force two-norm initial, final = 0.354959 7.53326e-08 Force max component initial, final = 0.259115 2.11716e-08 Final line search alpha, max atom move = 1 2.11716e-08 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.264 | 33.264 | 33.264 | 0.0 | 91.75 Neigh | 0.93645 | 0.93645 | 0.93645 | 0.0 | 2.58 Comm | 0.53308 | 0.53308 | 0.53308 | 0.0 | 1.47 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.0028191 | 0.0028191 | 0.0028191 | 0.0 | 0.01 Other | | 1.519 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 289264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289264 -198.25664 -198.25664 -6.5824913 58.428913 -49.408519 -28.767868 -198.25664 0 289300 -198.25682 -198.25682 -3.9262496 -5.8779113 0.49627855 -6.3971161 -198.25682 0 289400 -198.25683 -198.25683 -1.0271218 -1.3113055 -1.0960961 -0.67396374 -198.25683 0 289500 -198.25684 -198.25684 0.32875779 0.085880569 0.61838543 0.28200735 -198.25684 0 289600 -198.25684 -198.25684 0.040431974 0.10967598 0.11263839 -0.10101845 -198.25684 0 289700 -198.25684 -198.25684 0.024804202 0.026884923 0.028219842 0.019307843 -198.25684 0 289800 -198.25684 -198.25684 -0.024428614 -0.020495255 -0.035903413 -0.016887173 -198.25684 0 289900 -198.25684 -198.25684 0.011496601 0.0081369532 0.01161794 0.014734911 -198.25684 0 290000 -198.25684 -198.25684 -3.8415164e-05 0.023352461 -0.0014569177 -0.022010789 -198.25684 0 290100 -198.25684 -198.25684 0.00046235705 -0.0053917562 0.0056133842 0.0011654431 -198.25684 0 290175 -198.25684 -198.25684 -0.0031891246 -0.0073815671 -0.0019399365 -0.00024587032 -198.25684 0 Loop time of 30.5532 on 1 procs for 911 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 = -198.256639099 -198.256839045 -198.256839045 Force two-norm initial, final = 0.333689 3.33518e-05 Force max component initial, final = 0.238023 3.00573e-05 Final line search alpha, max atom move = 1 3.00573e-05 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.993 | 27.993 | 27.993 | 0.0 | 91.62 Neigh | 0.91674 | 0.91674 | 0.91674 | 0.0 | 3.00 Comm | 0.41785 | 0.41785 | 0.41785 | 0.0 | 1.37 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.0021029 | 0.0021029 | 0.0021029 | 0.0 | 0.01 Other | | 1.223 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 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 : 290175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290175 -198.25936 -198.25936 0.30637194 53.630912 -48.993915 -3.7178817 -198.25936 0 290200 -198.25944 -198.25944 -0.55458741 0.22168481 -2.8730851 0.98763809 -198.25944 0 290300 -198.25944 -198.25944 -0.2847051 -0.49165513 -0.48746007 0.12499991 -198.25944 0 290400 -198.25944 -198.25944 -0.13184385 -0.22072818 -0.21842695 0.043623565 -198.25944 0 290500 -198.25944 -198.25944 -0.1352191 -0.26477547 -0.26163836 0.12075654 -198.25944 0 290600 -198.25944 -198.25944 -0.14411223 -0.24386845 -0.24148049 0.053012255 -198.25944 0 290700 -198.25944 -198.25944 -0.14359905 -0.25279393 -0.25017305 0.072169835 -198.25944 0 290800 -198.25944 -198.25944 0.12802077 0.28501664 -0.19512031 0.29416597 -198.25944 0 290900 -198.25944 -198.25944 -0.034146589 -0.087316665 0.10630404 -0.12142714 -198.25944 0 291000 -198.25944 -198.25944 0.22417913 0.42326342 0.0016578643 0.24761611 -198.25944 0 291100 -198.25944 -198.25944 0.016711661 -0.020905193 0.028217044 0.042823131 -198.25944 0 291200 -198.25944 -198.25944 0.00056437674 0.00012609843 0.00029500802 0.0012720238 -198.25944 0 291300 -198.25944 -198.25944 3.3428237e-06 1.3298649e-05 1.0626808e-05 -1.3896986e-05 -198.25944 0 291400 -198.25944 -198.25944 9.2341413e-06 -3.1371743e-06 -9.0528584e-06 3.9892457e-05 -198.25944 0 291500 -198.25944 -198.25944 -4.8143018e-05 -5.5231277e-05 -4.7166122e-05 -4.2031654e-05 -198.25944 0 291600 -198.25944 -198.25944 -1.9385756e-07 1.8675317e-05 1.7525179e-05 -3.6782069e-05 -198.25944 0 291613 -198.25944 -198.25944 -9.5893953e-08 -7.1408938e-07 -2.4789733e-08 4.5119726e-07 -198.25944 0 Loop time of 47.0927 on 1 procs for 1438 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.259362178 -198.25944253 -198.25944253 Force two-norm initial, final = 0.296364 8.20648e-09 Force max component initial, final = 0.218465 2.90787e-09 Final line search alpha, max atom move = 0.5 1.45394e-09 Iterations, force evaluations = 1438 2875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.44 | 44.44 | 44.44 | 0.0 | 94.37 Neigh | 0.1646 | 0.1646 | 0.1646 | 0.0 | 0.35 Comm | 0.54824 | 0.54824 | 0.54824 | 0.0 | 1.16 Output | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.00 Modify | 0.023801 | 0.023801 | 0.023801 | 0.0 | 0.05 Other | | 1.915 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 20 Dangerous builds = 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 : 291613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291613 -198.24756 -198.24756 2.1721746 38.968196 -49.153173 16.701501 -198.24756 0 291700 -198.24768 -198.24768 -0.6335903 -0.41352401 -0.83289273 -0.65435418 -198.24768 0 291800 -198.24768 -198.24768 -0.3452971 -0.082307493 -0.16213122 -0.7914526 -198.24768 0 291900 -198.24768 -198.24768 -0.25866513 -0.15124672 -0.10873997 -0.51600869 -198.24768 0 292000 -198.24768 -198.24768 0.24444053 0.14297947 0.12305831 0.46728382 -198.24768 0 292100 -198.24768 -198.24768 0.2412367 0.18719782 0.16794561 0.36856667 -198.24768 0 292200 -198.24768 -198.24768 0.033636321 0.073287862 0.073187562 -0.045566463 -198.24768 0 292300 -198.24768 -198.24768 0.0048233147 0.005637019 0.0057265468 0.0031063782 -198.24768 0 292400 -198.24768 -198.24768 -0.011711978 -0.020060875 -0.0010303619 -0.014044696 -198.24768 0 292500 -198.24768 -198.24768 0.0056990999 0.010797587 -0.024607066 0.030906778 -198.24768 0 292600 -198.24768 -198.24768 -0.0029285108 -0.0045497083 -0.0034706402 -0.00076518387 -198.24768 0 292622 -198.24768 -198.24768 -0.0027888412 -0.0032056614 -0.00032634544 -0.0048345166 -198.24768 0 Loop time of 33.056 on 1 procs for 1009 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 = -198.247558118 -198.247679354 -198.247679354 Force two-norm initial, final = 0.265001 2.6794e-05 Force max component initial, final = 0.200226 1.96933e-05 Final line search alpha, max atom move = 1 1.96933e-05 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.053 | 31.053 | 31.053 | 0.0 | 93.94 Neigh | 0.16839 | 0.16839 | 0.16839 | 0.0 | 0.51 Comm | 0.46722 | 0.46722 | 0.46722 | 0.0 | 1.41 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0022871 | 0.0022871 | 0.0022871 | 0.0 | 0.01 Other | | 1.365 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 292622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292622 -198.21977 -198.21977 9.6575512 24.308651 -44.887937 49.551939 -198.21977 0 292700 -198.2202 -198.2202 -1.1313846 -2.6244609 -0.38654225 -0.38315054 -198.2202 0 292800 -198.22022 -198.22022 -0.39294289 -0.4915373 0.30971245 -0.99700383 -198.22022 0 292900 -198.22022 -198.22022 0.078885861 0.15362029 0.13611139 -0.053074099 -198.22022 0 293000 -198.22022 -198.22022 -0.036414262 -0.026775047 -0.049727555 -0.032740185 -198.22022 0 293100 -198.22022 -198.22022 -0.001114148 0.011885278 -0.0052825538 -0.0099451683 -198.22022 0 293200 -198.22022 -198.22022 0.03024652 -0.0058962324 0.051320889 0.045314903 -198.22022 0 293300 -198.22022 -198.22022 0.0011824228 0.00092371484 0.0029054302 -0.00028187668 -198.22022 0 293400 -198.22022 -198.22022 0.00031270388 0.00094842909 0.0007640189 -0.00077433635 -198.22022 0 293476 -198.22022 -198.22022 0.00012616743 0.00014418861 0.00010762862 0.00012668505 -198.22022 0 Loop time of 28.6163 on 1 procs for 854 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 = -198.219767736 -198.220216472 -198.220216472 Force two-norm initial, final = 0.29262 9.06693e-07 Force max component initial, final = 0.201874 5.87397e-07 Final line search alpha, max atom move = 1 5.87397e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.232 | 26.232 | 26.232 | 0.0 | 91.67 Neigh | 0.70527 | 0.70527 | 0.70527 | 0.0 | 2.46 Comm | 0.52733 | 0.52733 | 0.52733 | 0.0 | 1.84 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.0020723 | 0.0020723 | 0.0020723 | 0.0 | 0.01 Other | | 1.149 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 293476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293476 -198.17646 -198.17646 13.825423 6.8747624 -40.110345 74.711853 -198.17646 0 293500 -198.17727 -198.17727 4.0921679 6.3561022 0.4967824 5.4236193 -198.17727 0 293600 -198.17741 -198.17741 3.3130863 6.0080327 -0.14772681 4.078953 -198.17741 0 293700 -198.17743 -198.17743 -0.36808025 -0.42216673 -0.57921726 -0.10285675 -198.17743 0 293800 -198.17743 -198.17743 -0.19939725 -0.12630977 -0.36074663 -0.11113535 -198.17743 0 293900 -198.17743 -198.17743 0.016263766 0.045065668 0.0087032714 -0.0049776431 -198.17743 0 294000 -198.17743 -198.17743 0.06347622 0.059854641 0.08914089 0.041433127 -198.17743 0 294100 -198.17743 -198.17743 -2.0501176e-05 0.00043299266 0.00022624224 -0.00072073843 -198.17743 0 294200 -198.17743 -198.17743 -9.8120245e-05 -4.49821e-05 -0.00014246609 -0.00010691255 -198.17743 0 294300 -198.17743 -198.17743 -1.6937781e-09 -8.1554756e-08 2.677794e-07 -1.9130598e-07 -198.17743 0 294400 -198.17743 -198.17743 2.8324141e-09 -1.13573e-08 -4.5870319e-08 6.5724861e-08 -198.17743 0 294468 -198.17743 -198.17743 -1.8522303e-09 -6.890031e-09 -1.7138561e-09 3.0471963e-09 -198.17743 0 Loop time of 33.8496 on 1 procs for 992 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 = -198.176456986 -198.17742951 -198.17742951 Force two-norm initial, final = 0.352292 3.23086e-11 Force max component initial, final = 0.304404 2.80759e-11 Final line search alpha, max atom move = 1 2.80759e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.33 | 30.33 | 30.33 | 0.0 | 89.60 Neigh | 1.37 | 1.37 | 1.37 | 0.0 | 4.05 Comm | 0.62584 | 0.62584 | 0.62584 | 0.0 | 1.85 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.002332 | 0.002332 | 0.002332 | 0.0 | 0.01 Other | | 1.521 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294468 -198.11973 -198.11973 19.20438 -9.4094614 -34.486531 101.50913 -198.11973 0 294500 -198.12118 -198.12118 -6.4123188 -18.377218 -9.0612701 8.2015318 -198.12118 0 294600 -198.12136 -198.12136 2.4772039 1.5348354 -0.097539755 5.9943161 -198.12136 0 294700 -198.12139 -198.12139 -0.31179228 -0.43033576 -0.40668047 -0.098360611 -198.12139 0 294800 -198.12139 -198.12139 -0.32557431 -0.055150058 -0.16263358 -0.75893929 -198.12139 0 294900 -198.12139 -198.12139 0.088150314 0.10262753 0.094501298 0.067322118 -198.12139 0 295000 -198.12139 -198.12139 -0.18573067 0.090158725 -0.28629039 -0.36106035 -198.12139 0 295100 -198.12139 -198.12139 0.069431607 0.063250045 0.080057347 0.064987429 -198.12139 0 295200 -198.12139 -198.12139 0.0013441017 0.086827257 -0.094791757 0.011996805 -198.12139 0 295300 -198.12139 -198.12139 -0.0031881694 -0.064389546 -0.019572091 0.074397129 -198.12139 0 295387 -198.12139 -198.12139 1.0788553e-05 1.6777623e-05 -2.2760875e-05 3.8348911e-05 -198.12139 0 Loop time of 31.5714 on 1 procs for 919 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 = -198.1197319 -198.121389707 -198.121389707 Force two-norm initial, final = 0.446371 2.94804e-07 Force max component initial, final = 0.413643 1.56236e-07 Final line search alpha, max atom move = 1 1.56236e-07 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.075 | 28.075 | 28.075 | 0.0 | 88.92 Neigh | 1.9013 | 1.9013 | 1.9013 | 0.0 | 6.02 Comm | 0.5058 | 0.5058 | 0.5058 | 0.0 | 1.60 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.022513 | 0.022513 | 0.022513 | 0.0 | 0.07 Other | | 1.067 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 200 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 295387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295387 -198.05302 -198.05302 23.101142 -26.243168 -29.055686 124.60228 -198.05302 0 295400 -198.05483 -198.05483 32.474543 21.937655 26.677429 48.808546 -198.05483 0 295500 -198.05528 -198.05528 2.5807075 1.0283221 4.3959948 2.3178058 -198.05528 0 295600 -198.05531 -198.05531 -0.59560145 -0.10167228 5.4674806 -7.1526127 -198.05531 0 295700 -198.05533 -198.05533 -0.023467803 -0.084396088 -0.27018811 0.28418079 -198.05533 0 295800 -198.05533 -198.05533 0.52282463 0.78168585 0.88807961 -0.10129158 -198.05533 0 295900 -198.05533 -198.05533 0.25429198 0.42828724 0.43630594 -0.10171724 -198.05533 0 296000 -198.05533 -198.05533 0.11231997 0.21525201 0.20814723 -0.086439352 -198.05533 0 296100 -198.05533 -198.05533 0.0095592462 -0.0048600252 0.0093400972 0.024197667 -198.05533 0 296200 -198.05533 -198.05533 -0.027550248 -0.027187235 -0.025311954 -0.030151555 -198.05533 0 296300 -198.05533 -198.05533 -0.020220591 -0.024751147 -0.016240089 -0.019670538 -198.05533 0 296400 -198.05533 -198.05533 -0.15474373 -0.26365091 -0.2928394 0.09225911 -198.05533 0 296500 -198.05533 -198.05533 -0.01402977 -0.009729363 -0.018673085 -0.013686862 -198.05533 0 296600 -198.05533 -198.05533 -0.06379253 -0.067434577 -0.041535959 -0.082407054 -198.05533 0 296700 -198.05533 -198.05533 0.0096726614 0.010544647 -0.0096702785 0.028143615 -198.05533 0 296800 -198.05533 -198.05533 -0.0016565841 -0.00076413328 -0.00095969568 -0.0032459233 -198.05533 0 296900 -198.05533 -198.05533 0.016904033 0.011347086 0.011161136 0.028203876 -198.05533 0 297000 -198.05533 -198.05533 0.00036114236 0.0029854818 0.0025837951 -0.0044858498 -198.05533 0 297100 -198.05533 -198.05533 -0.0014997716 -0.0013052109 -0.0022513932 -0.00094271069 -198.05533 0 297200 -198.05533 -198.05533 -0.00089390648 -0.0011451563 -0.0030527843 0.0015162211 -198.05533 0 297300 -198.05533 -198.05533 -0.0015002762 0.00028049528 -0.0018559404 -0.0029253836 -198.05533 0 297400 -198.05533 -198.05533 7.3797064e-07 -2.9257684e-05 -2.3354362e-05 5.4825958e-05 -198.05533 0 297500 -198.05533 -198.05533 1.7087661e-12 6.2273973e-10 -6.2993162e-10 1.231819e-11 -198.05533 0 297600 -198.05533 -198.05533 3.5065364e-10 -2.2366339e-09 4.2506401e-09 -9.6204531e-10 -198.05533 0 297628 -198.05533 -198.05533 2.8594155e-10 5.1106366e-10 8.5365056e-11 2.6139594e-10 -198.05533 0 Loop time of 71.561 on 1 procs for 2241 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.053017166 -198.055334674 -198.055334674 Force two-norm initial, final = 0.541441 3.91547e-12 Force max component initial, final = 0.507839 2.08375e-12 Final line search alpha, max atom move = 1 2.08375e-12 Iterations, force evaluations = 2241 4480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.66 | 65.66 | 65.66 | 0.0 | 91.75 Neigh | 1.9402 | 1.9402 | 1.9402 | 0.0 | 2.71 Comm | 0.83064 | 0.83064 | 0.83064 | 0.0 | 1.16 Output | 0.0011239 | 0.0011239 | 0.0011239 | 0.0 | 0.00 Modify | 0.082352 | 0.082352 | 0.082352 | 0.0 | 0.12 Other | | 3.047 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 234 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 297628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297628 -197.98038 -197.98038 26.218076 -36.694302 -23.223568 138.5721 -197.98038 0 297700 -197.98289 -197.98289 -7.7951686 -11.528297 -4.3101325 -7.5470765 -197.98289 0 297800 -197.9831 -197.9831 4.5575008 7.1168421 1.4725982 5.0830623 -197.9831 0 297900 -197.98313 -197.98313 3.2355108 2.6528007 4.5471929 2.5065389 -197.98313 0 298000 -197.98314 -197.98314 0.015135681 0.016367235 0.31317169 -0.28413188 -197.98314 0 298100 -197.98315 -197.98315 0.63275729 0.43648864 0.69787059 0.76391264 -197.98315 0 298200 -197.98315 -197.98315 -0.078873385 -0.069750508 -0.060213784 -0.10665586 -197.98315 0 298300 -197.98315 -197.98315 0.13083977 0.17872792 0.21029694 0.0034944498 -197.98315 0 298400 -197.98315 -197.98315 0.050601009 0.031567455 0.011928126 0.10830745 -197.98315 0 298500 -197.98315 -197.98315 0.10490247 0.01067027 0.05000981 0.25402732 -197.98315 0 298600 -197.98315 -197.98315 0.0060623582 0.010167921 0.0094651862 -0.0014460329 -197.98315 0 298700 -197.98315 -197.98315 0.0054603993 0.0093300985 0.0013737631 0.0056773364 -197.98315 0 298800 -197.98315 -197.98315 -0.00023268045 0.0013167002 -0.0048235416 0.0028088001 -197.98315 0 298900 -197.98315 -197.98315 -0.0047205459 -0.017469717 -0.021228112 0.024536191 -197.98315 0 299000 -197.98315 -197.98315 0.01402354 0.0067027149 0.0059580358 0.02940987 -197.98315 0 299100 -197.98315 -197.98315 9.3142227e-05 0.00025790512 -0.00016894737 0.00019046893 -197.98315 0 299200 -197.98315 -197.98315 -0.00013678595 -0.00020139061 -0.00022920953 2.0242298e-05 -197.98315 0 299300 -197.98315 -197.98315 1.3129874e-06 -1.6582759e-08 1.3952116e-06 2.5603335e-06 -197.98315 0 299400 -197.98315 -197.98315 1.5406832e-06 9.8257681e-07 8.6719343e-07 2.7722794e-06 -197.98315 0 299500 -197.98315 -197.98315 -7.6528981e-09 -3.0627468e-08 6.2943868e-09 1.3743872e-09 -197.98315 0 299600 -197.98315 -197.98315 -3.0251622e-09 -4.2948072e-10 -6.5732476e-09 -2.0727583e-09 -197.98315 0 299661 -197.98315 -197.98315 -1.9374796e-10 -5.5994513e-10 3.3767422e-10 -3.5897298e-10 -197.98315 0 Loop time of 66.241 on 1 procs for 2033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.98038343 -197.983153832 -197.983153832 Force two-norm initial, final = 0.601967 3.82759e-12 Force max component initial, final = 0.564895 2.28353e-12 Final line search alpha, max atom move = 1 2.28353e-12 Iterations, force evaluations = 2033 4065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.368 | 59.368 | 59.368 | 0.0 | 89.62 Neigh | 2.8029 | 2.8029 | 2.8029 | 0.0 | 4.23 Comm | 1.0409 | 1.0409 | 1.0409 | 0.0 | 1.57 Output | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.00 Modify | 0.045266 | 0.045266 | 0.045266 | 0.0 | 0.07 Other | | 2.983 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 354 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299661 -197.90591 -197.90591 26.148677 -48.423316 -18.176395 145.04574 -197.90591 0 299700 -197.90858 -197.90858 -4.2629191 2.6612232 -5.5796214 -9.8703592 -197.90858 0 299800 -197.9088 -197.9088 -1.351972 -5.4662955 1.7515885 -0.34120915 -197.9088 0 299900 -197.90882 -197.90882 -0.3752124 -0.74567001 -0.59396392 0.21399674 -197.90882 0 300000 -197.90883 -197.90883 -0.27287435 -0.45578135 -0.39623441 0.033392721 -197.90883 0 300100 -197.90883 -197.90883 0.26269074 0.396574 0.49710666 -0.10560845 -197.90883 0 300200 -197.90883 -197.90883 0.095310735 0.2263122 0.20164697 -0.14202697 -197.90883 0 300300 -197.90883 -197.90883 0.12067138 0.27580798 0.26838652 -0.18218037 -197.90883 0 300400 -197.90883 -197.90883 -0.010353585 0.0073311762 0.0042229846 -0.042614917 -197.90883 0 300500 -197.90883 -197.90883 0.017627444 0.061418506 0.061434162 -0.069970337 -197.90883 0 300600 -197.90883 -197.90883 0.015429889 0.046678864 0.043118849 -0.043508044 -197.90883 0 300700 -197.90883 -197.90883 0.011310707 0.028551751 0.027260562 -0.021880191 -197.90883 0 300800 -197.90883 -197.90883 -0.0013313592 0.0027723604 -0.0032319535 -0.0035344846 -197.90883 0 300873 -197.90883 -197.90883 0.00093109023 0.0019802294 -0.00063337551 0.0014464167 -197.90883 0 Loop time of 39.7939 on 1 procs for 1212 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.905907925 -197.908827192 -197.908827192 Force two-norm initial, final = 0.637907 1.59514e-05 Force max component initial, final = 0.591337 8.07744e-06 Final line search alpha, max atom move = 0.5 4.03872e-06 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.524 | 35.524 | 35.524 | 0.0 | 89.27 Neigh | 1.8451 | 1.8451 | 1.8451 | 0.0 | 4.64 Comm | 0.67161 | 0.67161 | 0.67161 | 0.0 | 1.69 Output | 0.00054479 | 0.00054479 | 0.00054479 | 0.0 | 0.00 Modify | 0.0026588 | 0.0026588 | 0.0026588 | 0.0 | 0.01 Other | | 1.749 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 221 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300873 -197.83318 -197.83318 25.784086 -52.201668 -13.696249 143.25017 -197.83318 0 300900 -197.83547 -197.83547 1.6626933 -10.150777 6.4791917 8.6596658 -197.83547 0 301000 -197.8359 -197.8359 -0.16088394 3.7164895 0.028680189 -4.2278215 -197.8359 0 301100 -197.83594 -197.83594 1.9872147 0.66560197 0.31237097 4.983671 -197.83594 0 301200 -197.83597 -197.83597 0.42244333 -1.8615215 1.804161 1.3246904 -197.83597 0 301300 -197.83597 -197.83597 0.10057045 0.15307037 0.35076726 -0.20212627 -197.83597 0 301400 -197.83597 -197.83597 0.2571441 0.32694255 0.32784361 0.11664615 -197.83597 0 301500 -197.83597 -197.83597 -0.043031997 -0.017521865 -0.017872085 -0.09370204 -197.83597 0 301600 -197.83597 -197.83597 -0.018478722 0.046437779 -0.030803435 -0.07107051 -197.83597 0 301700 -197.83597 -197.83597 -0.0040814356 0.003386864 -0.01062677 -0.0050044005 -197.83597 0 301800 -197.83597 -197.83597 -3.9558256e-05 -3.7710265e-05 -8.1513436e-05 5.4893391e-07 -197.83597 0 301900 -197.83597 -197.83597 -1.5721875e-07 -1.335219e-07 -2.3648958e-07 -1.0164479e-07 -197.83597 0 302000 -197.83597 -197.83597 -9.3511539e-09 -1.0162416e-08 -7.9532952e-09 -9.9377501e-09 -197.83597 0 302100 -197.83597 -197.83597 -2.3789825e-09 -9.3570081e-09 3.3892204e-10 1.8811385e-09 -197.83597 0 302200 -197.83597 -197.83597 1.2181569e-08 6.616558e-09 2.3784381e-08 6.1437667e-09 -197.83597 0 302216 -197.83597 -197.83597 5.8692731e-10 1.2055002e-09 1.4317184e-09 -8.7643674e-10 -197.83597 0 Loop time of 45.4151 on 1 procs for 1343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.833178184 -197.835973609 -197.835973609 Force two-norm initial, final = 0.634114 1.07264e-11 Force max component initial, final = 0.584161 5.83963e-12 Final line search alpha, max atom move = 1 5.83963e-12 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.621 | 38.621 | 38.621 | 0.0 | 85.04 Neigh | 3.635 | 3.635 | 3.635 | 0.0 | 8.00 Comm | 0.88923 | 0.88923 | 0.88923 | 0.0 | 1.96 Output | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.00 Modify | 0.023268 | 0.023268 | 0.023268 | 0.0 | 0.05 Other | | 2.245 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 409 Dangerous builds = 319 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302216 -197.76501 -197.76501 23.421759 -53.952274 -10.496965 134.71452 -197.76501 0 302300 -197.76734 -197.76734 4.3891776 4.5749013 5.4835471 3.1090843 -197.76734 0 302400 -197.76743 -197.76743 1.0867459 0.83368754 2.5644796 -0.1379294 -197.76743 0 302500 -197.76745 -197.76745 0.33790351 0.39976768 0.48442772 0.12951514 -197.76745 0 302600 -197.76745 -197.76745 0.21767295 0.0021536938 0.08083828 0.57002687 -197.76745 0 302700 -197.76745 -197.76745 -0.20203623 -0.38861244 -0.35694711 0.13945085 -197.76745 0 302800 -197.76745 -197.76745 -0.11150576 -0.21180234 -0.21122662 0.088511678 -197.76745 0 302900 -197.76745 -197.76745 -0.055416684 -0.108263 -0.11046585 0.052478799 -197.76745 0 303000 -197.76745 -197.76745 0.025720189 0.020334412 0.038656184 0.01816997 -197.76745 0 303100 -197.76745 -197.76745 0.0014159476 -0.0017026563 -0.0022953835 0.0082458826 -197.76745 0 303200 -197.76745 -197.76745 0.0049324626 0.0019053411 -0.0019782024 0.014870249 -197.76745 0 303300 -197.76745 -197.76745 -0.00012123481 -0.0021007125 -0.00086384709 0.0026008551 -197.76745 0 303400 -197.76745 -197.76745 -2.1103083e-07 -3.4758195e-06 2.2069352e-06 6.3579181e-07 -197.76745 0 303500 -197.76745 -197.76745 1.3942946e-08 -6.6275814e-09 3.4719352e-10 4.8109225e-08 -197.76745 0 303573 -197.76745 -197.76745 9.2692105e-11 -4.9823352e-10 3.7088973e-11 7.3922086e-10 -197.76745 0 Loop time of 45.2023 on 1 procs for 1357 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.765010364 -197.767454242 -197.767454242 Force two-norm initial, final = 0.602658 5.45019e-12 Force max component initial, final = 0.549496 3.01467e-12 Final line search alpha, max atom move = 1 3.01467e-12 Iterations, force evaluations = 1357 2714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.907 | 39.907 | 39.907 | 0.0 | 88.29 Neigh | 2.6411 | 2.6411 | 2.6411 | 0.0 | 5.84 Comm | 0.7232 | 0.7232 | 0.7232 | 0.0 | 1.60 Output | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.00 Modify | 0.023691 | 0.023691 | 0.023691 | 0.0 | 0.05 Other | | 1.906 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 316 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303573 -197.70372 -197.70372 21.424164 -50.514557 -8.6022764 123.38933 -197.70372 0 303600 -197.70548 -197.70548 -4.531282 -22.164955 -3.8643338 12.435443 -197.70548 0 303700 -197.70569 -197.70569 0.89500725 2.7401083 0.17626539 -0.23135195 -197.70569 0 303800 -197.70571 -197.70571 -0.096035755 -0.20151751 -0.25109131 0.16450156 -197.70571 0 303900 -197.70571 -197.70571 -0.55559876 -0.59959034 -0.41995913 -0.6472468 -197.70571 0 304000 -197.70571 -197.70571 0.073837349 0.35152605 0.25896115 -0.38897515 -197.70571 0 304100 -197.70571 -197.70571 -0.033807081 0.0025788546 0.0018558757 -0.10585597 -197.70571 0 304200 -197.70571 -197.70571 0.0021356894 0.045454858 -0.01443599 -0.0246118 -197.70571 0 304300 -197.70571 -197.70571 9.6348946e-05 -5.6281102e-05 0.0033520192 -0.0030066913 -197.70571 0 304400 -197.70571 -197.70571 -7.1096051e-07 -2.1536413e-06 -9.804222e-07 1.001182e-06 -197.70571 0 304500 -197.70571 -197.70571 3.1100846e-07 2.9451628e-07 3.710468e-07 2.674623e-07 -197.70571 0 304600 -197.70571 -197.70571 3.8718865e-10 -1.4509166e-09 1.1444737e-09 1.4680088e-09 -197.70571 0 304700 -197.70571 -197.70571 5.483439e-10 6.4366106e-10 2.0690587e-11 9.8068004e-10 -197.70571 0 304800 -197.70571 -197.70571 2.6333827e-10 7.2875815e-10 4.7817083e-10 -4.1691418e-10 -197.70571 0 304900 -197.70571 -197.70571 -2.9029121e-11 8.5812869e-11 -9.4242349e-11 -7.8657883e-11 -197.70571 0 304909 -197.70571 -197.70571 -1.8125384e-10 -8.5172857e-11 -4.2773821e-10 -3.0850452e-11 -197.70571 0 Loop time of 43.346 on 1 procs for 1336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.70372487 -197.705711754 -197.705711754 Force two-norm initial, final = 0.553238 1.93981e-12 Force max component initial, final = 0.503425 1.74545e-12 Final line search alpha, max atom move = 1 1.74545e-12 Iterations, force evaluations = 1336 2671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.391 | 39.391 | 39.391 | 0.0 | 90.88 Neigh | 1.6409 | 1.6409 | 1.6409 | 0.0 | 3.79 Comm | 0.73242 | 0.73242 | 0.73242 | 0.0 | 1.69 Output | 0.00066948 | 0.00066948 | 0.00066948 | 0.0 | 0.00 Modify | 0.0031228 | 0.0031228 | 0.0031228 | 0.0 | 0.01 Other | | 1.577 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 184 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 : 304909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304909 -197.65117 -197.65117 19.20017 -44.272409 -4.7561158 106.62904 -197.65117 0 305000 -197.65258 -197.65258 0.19905276 3.4465886 -3.3427015 0.4932712 -197.65258 0 305100 -197.65262 -197.65262 -1.7540811 -1.4583217 -2.6958932 -1.1080286 -197.65262 0 305200 -197.65263 -197.65263 -1.0960351 -1.6554135 -1.8072409 0.17454914 -197.65263 0 305300 -197.65263 -197.65263 -0.23805965 -0.42222779 -0.37255045 0.080599289 -197.65263 0 305400 -197.65263 -197.65263 -0.15380211 -0.19188717 -0.1938908 -0.075628339 -197.65263 0 305500 -197.65263 -197.65263 -0.009362097 -0.047604364 0.0049350367 0.014583037 -197.65263 0 305600 -197.65263 -197.65263 -0.00060803613 -0.00077666784 -0.00044411908 -0.00060332147 -197.65263 0 305700 -197.65263 -197.65263 -0.0029079331 -0.0018302746 -0.002330286 -0.0045632388 -197.65263 0 305800 -197.65263 -197.65263 -0.00060287722 -0.0014125711 -0.0016713861 0.0012753256 -197.65263 0 305900 -197.65263 -197.65263 0.00098405771 0.00062687203 0.0010654062 0.0012598949 -197.65263 0 306000 -197.65263 -197.65263 -1.0075204e-06 -0.00018979767 -0.000574313 0.00076108811 -197.65263 0 306053 -197.65263 -197.65263 -2.2292566e-09 -5.9919307e-09 -2.0755278e-10 -4.8828635e-10 -197.65263 0 Loop time of 37.8193 on 1 procs for 1144 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 = -197.651169679 -197.652633847 -197.652633847 Force two-norm initial, final = 0.4785 9.57525e-10 Force max component initial, final = 0.435143 1.98028e-10 Final line search alpha, max atom move = 0.5 9.90139e-11 Iterations, force evaluations = 1144 2287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.645 | 33.645 | 33.645 | 0.0 | 88.96 Neigh | 2.0086 | 2.0086 | 2.0086 | 0.0 | 5.31 Comm | 0.65491 | 0.65491 | 0.65491 | 0.0 | 1.73 Output | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.00 Modify | 0.0025346 | 0.0025346 | 0.0025346 | 0.0 | 0.01 Other | | 1.508 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 239 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306053 -197.60867 -197.60867 15.40272 -38.067179 -2.3759133 86.651253 -197.60867 0 306100 -197.60954 -197.60954 -4.1632886 -3.0176246 -5.0325686 -4.4396725 -197.60954 0 306200 -197.6096 -197.6096 2.1677674 4.4881862 2.9821081 -0.96699219 -197.6096 0 306300 -197.60961 -197.60961 1.9802723 2.8171229 3.1176028 0.0060911244 -197.60961 0 306400 -197.60963 -197.60963 1.4983147 2.0435819 2.0936795 0.35768272 -197.60963 0 306500 -197.60963 -197.60963 -0.1195766 -0.11458756 -0.11525512 -0.12888713 -197.60963 0 306600 -197.60963 -197.60963 -0.11180112 -0.20319363 -0.19680092 0.064591193 -197.60963 0 306700 -197.60963 -197.60963 -0.081669433 -0.16964626 -0.16274177 0.087379725 -197.60963 0 306800 -197.60963 -197.60963 0.17375679 0.33784909 0.4416325 -0.25821123 -197.60963 0 306900 -197.60963 -197.60963 -0.03465512 -0.056830203 -0.013305038 -0.03383012 -197.60963 0 307000 -197.60963 -197.60963 -0.018786462 -0.0093982445 -0.0081266283 -0.038834513 -197.60963 0 307100 -197.60963 -197.60963 -0.00067617957 -0.00086643766 -0.0037573001 0.002595199 -197.60963 0 307200 -197.60963 -197.60963 2.448184e-07 -3.4979593e-06 2.1117313e-06 2.1206832e-06 -197.60963 0 307267 -197.60963 -197.60963 -2.2706218e-08 -9.8885374e-08 7.0239705e-08 -3.9472983e-08 -197.60963 0 Loop time of 43.1131 on 1 procs for 1214 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.608672434 -197.60962993 -197.60962993 Force two-norm initial, final = 0.391965 5.22469e-10 Force max component initial, final = 0.35369 4.03762e-10 Final line search alpha, max atom move = 1 4.03762e-10 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.134 | 36.134 | 36.134 | 0.0 | 83.81 Neigh | 4.5603 | 4.5603 | 4.5603 | 0.0 | 10.58 Comm | 0.96854 | 0.96854 | 0.96854 | 0.0 | 2.25 Output | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.00 Modify | 0.0034018 | 0.0034018 | 0.0034018 | 0.0 | 0.01 Other | | 1.446 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 558 Dangerous builds = 482 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307267 -197.57725 -197.57725 11.647254 -26.718609 -2.6619195 64.322289 -197.57725 0 307300 -197.57772 -197.57772 4.9577429 14.606191 5.9915549 -5.7245171 -197.57772 0 307400 -197.57778 -197.57778 -0.22095904 -0.21218262 -0.057904315 -0.39279019 -197.57778 0 307500 -197.57778 -197.57778 -0.33872933 -0.51251888 -0.92556871 0.4218996 -197.57778 0 307600 -197.57778 -197.57778 0.060832123 0.22730559 -0.017668174 -0.027141051 -197.57778 0 307700 -197.57778 -197.57778 0.035507839 0.057538545 0.046174297 0.0028106749 -197.57778 0 307800 -197.57778 -197.57778 0.044972766 0.061400124 0.10482392 -0.031305749 -197.57778 0 307900 -197.57778 -197.57778 -0.0093153808 -0.0078530201 -0.0049136609 -0.015179461 -197.57778 0 308000 -197.57778 -197.57778 0.00011305665 0.00019509086 0.000197086 -5.3006922e-05 -197.57778 0 308100 -197.57778 -197.57778 2.5759522e-05 7.4674719e-05 -0.00010160057 0.00010420441 -197.57778 0 308200 -197.57778 -197.57778 -2.6218696e-06 1.236472e-06 -3.5752479e-06 -5.5268329e-06 -197.57778 0 308300 -197.57778 -197.57778 1.458344e-06 8.6168873e-07 1.725072e-06 1.7882712e-06 -197.57778 0 308400 -197.57778 -197.57778 -4.2963022e-08 1.7132219e-07 2.2895417e-07 -5.2916543e-07 -197.57778 0 308500 -197.57778 -197.57778 -6.3159095e-09 -8.1552499e-09 -3.3398818e-09 -7.4525968e-09 -197.57778 0 308529 -197.57778 -197.57778 1.6503683e-09 2.2303566e-09 2.1258616e-09 5.9488683e-10 -197.57778 0 Loop time of 40.3432 on 1 procs for 1262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.577254061 -197.577780627 -197.577780627 Force two-norm initial, final = 0.288679 1.58288e-11 Force max component initial, final = 0.262594 9.10752e-12 Final line search alpha, max atom move = 1 9.10752e-12 Iterations, force evaluations = 1262 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.129 | 37.129 | 37.129 | 0.0 | 92.03 Neigh | 1.1279 | 1.1279 | 1.1279 | 0.0 | 2.80 Comm | 0.49416 | 0.49416 | 0.49416 | 0.0 | 1.22 Output | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.00 Modify | 0.023388 | 0.023388 | 0.023388 | 0.0 | 0.06 Other | | 1.568 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 118 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308529 -197.55756 -197.55756 7.3651627 -17.002013 -1.5732096 40.67071 -197.55756 0 308600 -197.55776 -197.55776 1.5384848 1.9215451 1.9354856 0.75842357 -197.55776 0 308700 -197.55777 -197.55777 0.86809918 0.77502076 0.98097877 0.84829802 -197.55777 0 308800 -197.55778 -197.55778 0.22492967 0.21411235 0.1217773 0.33889935 -197.55778 0 308900 -197.55778 -197.55778 0.0036513337 0.018684208 -0.065512252 0.057782046 -197.55778 0 309000 -197.55778 -197.55778 -0.013490139 0.081693622 -0.041637057 -0.080526981 -197.55778 0 309100 -197.55778 -197.55778 -0.0043556161 -0.0047673929 -0.0075052723 -0.0007941833 -197.55778 0 309200 -197.55778 -197.55778 -0.001082859 -0.0022237987 -0.0035215311 0.0024967529 -197.55778 0 309300 -197.55778 -197.55778 0.00072991533 -0.0011200028 0.00072262866 0.0025871201 -197.55778 0 309400 -197.55778 -197.55778 -0.00033183983 -0.00056325562 -8.6658584e-05 -0.00034560527 -197.55778 0 309500 -197.55778 -197.55778 1.5036246e-06 4.6008952e-06 -5.4600595e-06 5.370038e-06 -197.55778 0 309600 -197.55778 -197.55778 1.4483365e-06 1.0830212e-06 1.0360239e-06 2.2259642e-06 -197.55778 0 309700 -197.55778 -197.55778 -3.4492115e-09 2.0122491e-09 6.4521802e-10 -1.3005102e-08 -197.55778 0 Loop time of 38.0304 on 1 procs for 1171 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 = -197.557562277 -197.557775456 -197.557775456 Force two-norm initial, final = 0.182708 5.43415e-11 Force max component initial, final = 0.166058 5.30977e-11 Final line search alpha, max atom move = 1 5.30977e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.021 | 35.021 | 35.021 | 0.0 | 92.09 Neigh | 1.1136 | 1.1136 | 1.1136 | 0.0 | 2.93 Comm | 0.57749 | 0.57749 | 0.57749 | 0.0 | 1.52 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.00 Modify | 0.0027378 | 0.0027378 | 0.0027378 | 0.0 | 0.01 Other | | 1.315 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 142 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 : 309700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309700 -197.54995 -197.54995 2.9654721 -8.0982909 0.86750279 16.127204 -197.54995 0 309800 -197.54998 -197.54998 -1.1259064 -1.9968787 -1.2979327 -0.082907698 -197.54998 0 309900 -197.54999 -197.54999 0.12735114 0.15944079 0.075634045 0.1469786 -197.54999 0 310000 -197.54999 -197.54999 0.026761706 0.033583022 0.032905597 0.013796498 -197.54999 0 310100 -197.54999 -197.54999 -0.25767032 -0.14076289 -0.2116164 -0.42063168 -197.54999 0 310200 -197.54999 -197.54999 0.0017881923 -0.0017870586 0.013123886 -0.0059722505 -197.54999 0 310290 -197.54999 -197.54999 -0.00024570262 -0.00025740492 -0.00023966813 -0.00024003482 -197.54999 0 Loop time of 18.6917 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.549946306 -197.549985388 -197.549985388 Force two-norm initial, final = 0.0749256 3.72677e-06 Force max component initial, final = 0.065853 1.05115e-06 Final line search alpha, max atom move = 0.5 5.25573e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.566 | 17.566 | 17.566 | 0.0 | 93.98 Neigh | 0.35531 | 0.35531 | 0.35531 | 0.0 | 1.90 Comm | 0.16974 | 0.16974 | 0.16974 | 0.0 | 0.91 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.00 Modify | 0.0012851 | 0.0012851 | 0.0012851 | 0.0 | 0.01 Other | | 0.5993 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310290 -197.55448 -197.55448 -2.1646808 3.4571998 0.017607225 -9.9688495 -197.55448 0 310300 -197.55449 -197.55449 -1.8075324 0.52205059 -2.0544362 -3.8902116 -197.55449 0 310400 -197.5545 -197.5545 0.094162957 -0.41730734 -0.19225264 0.89204885 -197.5545 0 310500 -197.5545 -197.5545 -0.082930409 -0.11482709 -0.11411383 -0.019850303 -197.5545 0 310600 -197.5545 -197.5545 -0.089342514 -0.16222454 -0.16106507 0.055262069 -197.5545 0 310700 -197.5545 -197.5545 0.028706443 0.071252851 0.05704984 -0.042183361 -197.5545 0 310800 -197.5545 -197.5545 0.003317002 0.018225086 0.030457944 -0.038732024 -197.5545 0 310900 -197.5545 -197.5545 0.010485823 -0.0019205081 0.010670476 0.0227075 -197.5545 0 311000 -197.5545 -197.5545 0.0012059833 0.0020280116 0.0023074345 -0.00071749634 -197.5545 0 311100 -197.5545 -197.5545 -2.6916595e-06 7.9277456e-05 3.8866091e-05 -0.00012621853 -197.5545 0 311197 -197.5545 -197.5545 -3.9266053e-07 -2.6913712e-07 -3.8041684e-07 -5.2842762e-07 -197.5545 0 Loop time of 27.7571 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.554479632 -197.554496453 -197.554496453 Force two-norm initial, final = 0.0438841 5.46399e-09 Force max component initial, final = 0.0407078 2.15785e-09 Final line search alpha, max atom move = 0.5 1.07892e-09 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.198 | 26.198 | 26.198 | 0.0 | 94.38 Neigh | 0.22601 | 0.22601 | 0.22601 | 0.0 | 0.81 Comm | 0.39528 | 0.39528 | 0.39528 | 0.0 | 1.42 Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 Modify | 0.0020316 | 0.0020316 | 0.0020316 | 0.0 | 0.01 Other | | 0.9353 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 311197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311197 -197.57099 -197.57099 -5.3619151 14.716591 1.9341939 -32.736531 -197.57099 0 311200 -197.57102 -197.57102 -1.2765852 -12.992178 20.915491 -11.753068 -197.57102 0 311300 -197.57113 -197.57113 -1.558088 -2.8283614 0.60439337 -2.4502959 -197.57113 0 311400 -197.57113 -197.57113 -0.33533125 -0.23164144 -0.48677607 -0.28757624 -197.57113 0 311500 -197.57113 -197.57113 -0.14673769 -0.092249626 -0.061905498 -0.28605794 -197.57113 0 311600 -197.57113 -197.57113 0.0096465797 -0.19198614 -0.19424812 0.41517399 -197.57113 0 311700 -197.57113 -197.57113 -0.064976665 -0.035206207 -0.099224844 -0.060498942 -197.57113 0 311800 -197.57113 -197.57113 0.011139573 0.030949898 -0.055552147 0.058020969 -197.57113 0 311900 -197.57113 -197.57113 0.00090797457 0.00069951981 -0.00060931801 0.0026337219 -197.57113 0 312000 -197.57113 -197.57113 0.00030306507 -0.00013889621 -0.00063458054 0.001682672 -197.57113 0 312100 -197.57113 -197.57113 0.00069947046 -0.002290545 -0.00022931029 0.0046182666 -197.57113 0 312200 -197.57113 -197.57113 0.00059113577 -0.00068445461 -0.00029634276 0.0027542047 -197.57113 0 312300 -197.57113 -197.57113 0.00044852099 0.00019957276 -0.00071355512 0.0018595453 -197.57113 0 312400 -197.57113 -197.57113 3.8295553e-05 4.5197128e-05 4.5457704e-05 2.4231828e-05 -197.57113 0 312500 -197.57113 -197.57113 -9.7749793e-08 2.9319131e-09 -2.0131434e-07 -9.4866951e-08 -197.57113 0 312584 -197.57113 -197.57113 2.5660999e-09 1.8819081e-08 -1.0203695e-08 -9.170863e-10 -197.57113 0 Loop time of 44.1036 on 1 procs for 1387 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.570991715 -197.571134269 -197.571134269 Force two-norm initial, final = 0.148893 8.81478e-11 Force max component initial, final = 0.133676 7.68364e-11 Final line search alpha, max atom move = 1 7.68364e-11 Iterations, force evaluations = 1387 2773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.575 | 40.575 | 40.575 | 0.0 | 92.00 Neigh | 1.1383 | 1.1383 | 1.1383 | 0.0 | 2.58 Comm | 0.54345 | 0.54345 | 0.54345 | 0.0 | 1.23 Output | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.00 Modify | 0.003104 | 0.003104 | 0.003104 | 0.0 | 0.01 Other | | 1.844 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 138 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 : 312584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312584 -197.59922 -197.59922 -10.696008 22.828167 1.5322328 -56.448422 -197.59922 0 312600 -197.59954 -197.59954 -5.0943913 -2.6233378 -6.7817492 -5.8780869 -197.59954 0 312700 -197.59963 -197.59963 -1.7736999 -0.58983561 -2.9274623 -1.8038017 -197.59963 0 312800 -197.59963 -197.59963 -0.66564143 -0.3942062 -0.74366077 -0.85905731 -197.59963 0 312900 -197.59963 -197.59963 -0.06038913 -0.13285696 -0.16774975 0.11943931 -197.59963 0 313000 -197.59963 -197.59963 0.004599248 0.008991489 0.0074787134 -0.0026724584 -197.59963 0 313100 -197.59963 -197.59963 0.0019323058 -0.0026516418 0.0034086858 0.0050398735 -197.59963 0 313200 -197.59963 -197.59963 0.014220997 0.009537934 -0.0056835993 0.038808656 -197.59963 0 313247 -197.59963 -197.59963 -0.0018817797 -0.0014545968 -0.0022211363 -0.0019696059 -197.59963 0 Loop time of 21.5266 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 = -197.599218003 -197.599634598 -197.599634598 Force two-norm initial, final = 0.252279 1.7551e-05 Force max component initial, final = 0.230487 9.06846e-06 Final line search alpha, max atom move = 1 9.06846e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.551 | 19.551 | 19.551 | 0.0 | 90.82 Neigh | 0.62618 | 0.62618 | 0.62618 | 0.0 | 2.91 Comm | 0.43457 | 0.43457 | 0.43457 | 0.0 | 2.02 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.01 Other | | 0.9127 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 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 : 313247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313247 -197.63859 -197.63859 -13.4443 33.280351 3.1093189 -76.722572 -197.63859 0 313300 -197.63932 -197.63932 -4.5635704 -5.9106677 -3.9051233 -3.8749201 -197.63932 0 313400 -197.63937 -197.63937 1.50332 2.4429547 2.521788 -0.45478281 -197.63937 0 313500 -197.63938 -197.63938 -0.83835975 -0.73703551 -0.95844855 -0.81959519 -197.63938 0 313600 -197.63938 -197.63938 -0.29625914 -0.20929871 -0.39104608 -0.28843263 -197.63938 0 313700 -197.63938 -197.63938 -0.067605332 -0.073251218 -0.069867156 -0.059697622 -197.63938 0 313800 -197.63938 -197.63938 0.016190331 0.0016051489 0.0034049453 0.0435609 -197.63938 0 313900 -197.63938 -197.63938 0.24099876 -0.00081778311 0.011395254 0.71241881 -197.63938 0 313976 -197.63938 -197.63938 0.00077443755 0.00060588727 0.00048009951 0.0012373259 -197.63938 0 Loop time of 25.3314 on 1 procs for 729 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.638588584 -197.639382973 -197.639382973 Force two-norm initial, final = 0.346617 9.93463e-06 Force max component initial, final = 0.313231 5.05201e-06 Final line search alpha, max atom move = 1 5.05201e-06 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.2 | 21.2 | 21.2 | 0.0 | 83.69 Neigh | 2.6746 | 2.6746 | 2.6746 | 0.0 | 10.56 Comm | 0.53477 | 0.53477 | 0.53477 | 0.0 | 2.11 Output | 0.020654 | 0.020654 | 0.020654 | 0.0 | 0.08 Modify | 0.001713 | 0.001713 | 0.001713 | 0.0 | 0.01 Other | | 0.9 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 292 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313976 -197.68823 -197.68823 -18.331014 39.068802 3.0691901 -97.131035 -197.68823 0 314000 -197.68929 -197.68929 -0.1527663 4.078372 -2.7284869 -1.808184 -197.68929 0 314100 -197.68948 -197.68948 1.2215497 1.6790809 1.2840052 0.70156299 -197.68948 0 314200 -197.6895 -197.6895 -0.099221606 0.081306853 0.043062783 -0.42203445 -197.6895 0 314300 -197.6895 -197.6895 -1.0550358 -1.2562066 -1.0506934 -0.85820746 -197.6895 0 314400 -197.68951 -197.68951 -0.39858866 -0.46332835 -0.59071282 -0.1417248 -197.68951 0 314500 -197.68951 -197.68951 0.040916366 0.012931857 0.0051761854 0.10464105 -197.68951 0 314600 -197.68951 -197.68951 -0.24074941 -0.29859564 -0.27962314 -0.14402944 -197.68951 0 314700 -197.68951 -197.68951 -0.013978051 -0.0062491866 0.03463514 -0.070320107 -197.68951 0 314800 -197.68951 -197.68951 0.0015758383 -0.020399223 0.016653196 0.0084735424 -197.68951 0 314900 -197.68951 -197.68951 9.5495995e-05 0.0015684771 -0.00032917679 -0.00095281231 -197.68951 0 315000 -197.68951 -197.68951 -0.0051862806 -0.0048658068 -0.0067751276 -0.0039179073 -197.68951 0 315100 -197.68951 -197.68951 0.00011389659 -0.00087983262 -0.0022272365 0.0034487589 -197.68951 0 315163 -197.68951 -197.68951 6.3587295e-07 5.06426e-06 -4.1686271e-06 1.011986e-06 -197.68951 0 Loop time of 38.9047 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.68823395 -197.689506235 -197.689506235 Force two-norm initial, final = 0.43377 4.99846e-08 Force max component initial, final = 0.396489 2.06644e-08 Final line search alpha, max atom move = 0.5 1.03322e-08 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.814 | 34.814 | 34.814 | 0.0 | 89.49 Neigh | 1.8013 | 1.8013 | 1.8013 | 0.0 | 4.63 Comm | 0.6764 | 0.6764 | 0.6764 | 0.0 | 1.74 Output | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.00 Modify | 0.063629 | 0.063629 | 0.063629 | 0.0 | 0.16 Other | | 1.549 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 238 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315163 -197.74701 -197.74701 -18.945069 47.340929 8.3721274 -112.54826 -197.74701 0 315200 -197.7486 -197.7486 -3.0471129 4.2618508 -15.086997 1.6838071 -197.7486 0 315300 -197.74874 -197.74874 -0.26236215 -0.97035926 0.93705688 -0.75378406 -197.74874 0 315400 -197.74876 -197.74876 0.71670738 0.48170675 0.49459525 1.1738201 -197.74876 0 315500 -197.74876 -197.74876 1.013 -0.1128338 3.3176888 -0.16585489 -197.74876 0 315600 -197.74877 -197.74877 0.17511804 0.051333611 0.025954113 0.4480664 -197.74877 0 315700 -197.74877 -197.74877 0.22154124 0.063951054 0.077041831 0.52363083 -197.74877 0 315800 -197.74877 -197.74877 0.10104853 0.040622153 0.047622772 0.21490066 -197.74877 0 315900 -197.74877 -197.74877 0.010549194 -0.028657376 -0.024197674 0.084502631 -197.74877 0 316000 -197.74877 -197.74877 -0.033702032 -0.066634948 -0.056046823 0.021575674 -197.74877 0 316100 -197.74877 -197.74877 -0.010204513 -0.037587358 -0.016155599 0.023129417 -197.74877 0 316173 -197.74877 -197.74877 -0.0016654595 0.012402355 0.0015575219 -0.018956255 -197.74877 0 Loop time of 33.6282 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.747007335 -197.748766613 -197.748766613 Force two-norm initial, final = 0.506753 9.39501e-05 Force max component initial, final = 0.459328 7.73757e-05 Final line search alpha, max atom move = 1 7.73757e-05 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.806 | 29.806 | 29.806 | 0.0 | 88.63 Neigh | 2.1153 | 2.1153 | 2.1153 | 0.0 | 6.29 Comm | 0.5516 | 0.5516 | 0.5516 | 0.0 | 1.64 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.0022035 | 0.0022035 | 0.0022035 | 0.0 | 0.01 Other | | 1.153 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 247 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316173 -197.81322 -197.81322 -21.708909 50.000513 9.8092498 -124.93649 -197.81322 0 316200 -197.81511 -197.81511 -22.678483 -25.149376 -23.686516 -19.199559 -197.81511 0 316300 -197.81537 -197.81537 0.52102965 -1.5371299 -1.2949029 4.3951217 -197.81537 0 316400 -197.81542 -197.81542 -1.5448519 0.79409276 0.39883874 -5.8274871 -197.81542 0 316500 -197.81544 -197.81544 -0.48548989 0.049137397 -0.29136981 -1.2142373 -197.81544 0 316600 -197.81545 -197.81545 0.37226118 0.53386322 -0.26389985 0.84682018 -197.81545 0 316700 -197.81545 -197.81545 0.045642486 0.095874304 0.093347439 -0.052294285 -197.81545 0 316800 -197.81545 -197.81545 0.035428654 0.079470202 0.079986957 -0.053171197 -197.81545 0 316900 -197.81545 -197.81545 -0.024418489 -0.031810751 -0.015271289 -0.026173427 -197.81545 0 317000 -197.81545 -197.81545 -0.0096595962 -0.0040370804 -0.00061736671 -0.024324341 -197.81545 0 317100 -197.81545 -197.81545 -0.041676903 -0.062517403 -0.047451982 -0.015061325 -197.81545 0 317200 -197.81545 -197.81545 -0.00022091011 0.00012562472 -0.0014275397 0.00063918466 -197.81545 0 317285 -197.81545 -197.81545 -5.1050001e-05 0.00040542568 -0.00048253547 -7.6040213e-05 -197.81545 0 Loop time of 38.1116 on 1 procs for 1112 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.81322476 -197.815449078 -197.815449078 Force two-norm initial, final = 0.558785 3.37903e-06 Force max component initial, final = 0.509773 1.96852e-06 Final line search alpha, max atom move = 1 1.96852e-06 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.196 | 33.196 | 33.196 | 0.0 | 87.10 Neigh | 2.7863 | 2.7863 | 2.7863 | 0.0 | 7.31 Comm | 0.66275 | 0.66275 | 0.66275 | 0.0 | 1.74 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.0024247 | 0.0024247 | 0.0024247 | 0.0 | 0.01 Other | | 1.464 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 394 Dangerous builds = 307 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317285 -197.8847 -197.8847 -23.163521 49.392237 12.369509 -131.25231 -197.8847 0 317300 -197.88667 -197.88667 7.441714 16.865151 -4.8732507 10.333242 -197.88667 0 317400 -197.88721 -197.88721 -2.228236 -8.0721627 4.7551125 -3.3676578 -197.88721 0 317500 -197.88726 -197.88726 4.0059422 -1.8377258 5.4465956 8.4089566 -197.88726 0 317600 -197.88727 -197.88727 0.089307188 0.23507387 0.2805538 -0.24770611 -197.88727 0 317700 -197.88727 -197.88727 0.23025737 0.16912669 0.2905582 0.23108722 -197.88727 0 317800 -197.88727 -197.88727 -0.34810636 -0.6066267 -0.57248919 0.13479682 -197.88727 0 317900 -197.88727 -197.88727 -0.18955257 -0.32606186 -0.34444741 0.10185157 -197.88727 0 318000 -197.88727 -197.88727 -0.10450413 -0.19679918 -0.19061725 0.073904051 -197.88727 0 318100 -197.88727 -197.88727 0.090780449 0.093080902 0.19419212 -0.014931674 -197.88727 0 318200 -197.88727 -197.88727 -0.018840703 -0.028880633 -0.025967895 -0.0016735813 -197.88727 0 318234 -197.88727 -197.88727 -0.0033853992 -0.0034300865 -0.0032308141 -0.0034952971 -197.88727 0 Loop time of 31.9195 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.884696565 -197.887273133 -197.887273133 Force two-norm initial, final = 0.583352 3.17451e-05 Force max component initial, final = 0.535411 1.42613e-05 Final line search alpha, max atom move = 1 1.42613e-05 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.924 | 27.924 | 27.924 | 0.0 | 87.48 Neigh | 2.2094 | 2.2094 | 2.2094 | 0.0 | 6.92 Comm | 0.58546 | 0.58546 | 0.58546 | 0.0 | 1.83 Output | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.00 Modify | 0.0021806 | 0.0021806 | 0.0021806 | 0.0 | 0.01 Other | | 1.198 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 270 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318234 -197.95861 -197.95861 -22.643786 46.708548 16.727923 -131.36783 -197.95861 0 318300 -197.96119 -197.96119 2.8841304 4.6382799 4.9556331 -0.94152176 -197.96119 0 318400 -197.96129 -197.96129 0.98640723 -0.18175844 1.5917945 1.5491857 -197.96129 0 318500 -197.96133 -197.96133 -0.24180904 0.14617906 -0.34076273 -0.53084346 -197.96133 0 318600 -197.96134 -197.96134 0.28289091 0.061818603 0.52451105 0.26234306 -197.96134 0 318700 -197.96134 -197.96134 -0.32195526 -0.47580959 -0.56530253 0.075246341 -197.96134 0 318800 -197.96134 -197.96134 -0.24524936 -0.43026887 -0.38799552 0.082516313 -197.96134 0 318900 -197.96134 -197.96134 -0.19039604 -0.013956276 -0.23367712 -0.32355473 -197.96134 0 319000 -197.96134 -197.96134 -0.087940243 -0.18609388 -0.12969961 0.051972761 -197.96134 0 319100 -197.96134 -197.96134 -0.027516672 -0.076436331 -0.077851105 0.07173742 -197.96134 0 319200 -197.96134 -197.96134 -0.050819105 -0.095656346 -0.1026459 0.04584493 -197.96134 0 319300 -197.96134 -197.96134 0.0003029929 -0.033987692 0.012367352 0.022529319 -197.96134 0 319400 -197.96134 -197.96134 0.0041281042 0.0061223204 0.0012026366 0.0050593555 -197.96134 0 319500 -197.96134 -197.96134 0.13166533 0.2105244 0.24074679 -0.056275209 -197.96134 0 319600 -197.96134 -197.96134 0.0088438752 0.041683086 -0.022309873 0.0071584123 -197.96134 0 319700 -197.96134 -197.96134 -0.0010856344 -0.0056220008 -0.015278863 0.017643961 -197.96134 0 319800 -197.96134 -197.96134 -0.0077957407 -0.014727883 0.015709873 -0.024369213 -197.96134 0 319900 -197.96134 -197.96134 -0.00021210968 0.0017272672 -0.00082916371 -0.0015344326 -197.96134 0 319993 -197.96134 -197.96134 -5.6314466e-07 3.8000149e-06 -1.6625196e-06 -3.8269293e-06 -197.96134 0 Loop time of 56.9061 on 1 procs for 1759 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.958608326 -197.96133956 -197.96133956 Force two-norm initial, final = 0.582201 1.5981e-06 Force max component initial, final = 0.535748 3.29382e-07 Final line search alpha, max atom move = 0.5 1.64691e-07 Iterations, force evaluations = 1759 3518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.696 | 51.696 | 51.696 | 0.0 | 90.84 Neigh | 2.2548 | 2.2548 | 2.2548 | 0.0 | 3.96 Comm | 0.76497 | 0.76497 | 0.76497 | 0.0 | 1.34 Output | 0.00078726 | 0.00078726 | 0.00078726 | 0.0 | 0.00 Modify | 0.020082 | 0.020082 | 0.020082 | 0.0 | 0.04 Other | | 2.17 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 289 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319993 -198.03165 -198.03165 -23.116269 39.135892 20.440773 -128.92547 -198.03165 0 320000 -198.03334 -198.03334 8.821811 13.468716 6.2562329 6.7404846 -198.03334 0 320100 -198.03418 -198.03418 2.0696015 3.6166645 7.3970505 -4.8049104 -198.03418 0 320200 -198.0343 -198.0343 0.64928566 0.21298164 1.0008364 0.73403895 -198.0343 0 320300 -198.0343 -198.0343 -0.28938504 -0.10144482 -0.28863557 -0.47807473 -198.0343 0 320400 -198.0343 -198.0343 0.22899434 0.15924515 0.18148928 0.34624858 -198.0343 0 320500 -198.0343 -198.0343 -0.27448922 -0.10341107 -0.13918079 -0.58087581 -198.0343 0 320600 -198.0343 -198.0343 -0.13641808 -0.091242603 -0.043165675 -0.27484597 -198.0343 0 320700 -198.0343 -198.0343 -0.065682996 0.02953349 0.026776061 -0.25335854 -198.0343 0 320800 -198.0343 -198.0343 0.0051689365 -0.022011141 -0.014928533 0.052446483 -198.0343 0 320900 -198.0343 -198.0343 0.026696886 0.057382247 0.04615549 -0.023447079 -198.0343 0 321000 -198.0343 -198.0343 -0.0069054521 -0.0025138434 -0.0039397774 -0.014262736 -198.0343 0 321100 -198.0343 -198.0343 -0.0031301211 -0.0043081249 -0.0046831546 -0.00039908382 -198.0343 0 321158 -198.0343 -198.0343 -0.00087065298 -0.0011725493 -0.00050819005 -0.00093121956 -198.0343 0 Loop time of 38.2646 on 1 procs for 1165 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.031646521 -198.034304526 -198.034304526 Force two-norm initial, final = 0.565075 6.4539e-06 Force max component initial, final = 0.525651 4.77839e-06 Final line search alpha, max atom move = 1 4.77839e-06 Iterations, force evaluations = 1165 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.272 | 34.272 | 34.272 | 0.0 | 89.57 Neigh | 1.9416 | 1.9416 | 1.9416 | 0.0 | 5.07 Comm | 0.64451 | 0.64451 | 0.64451 | 0.0 | 1.68 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.0025885 | 0.0025885 | 0.0025885 | 0.0 | 0.01 Other | | 1.403 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 238 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321158 -198.09995 -198.09995 -21.10964 29.082309 27.168716 -119.57994 -198.09995 0 321200 -198.102 -198.102 -0.14283505 2.282331 -10.851441 8.1406048 -198.102 0 321300 -198.10221 -198.10221 -3.9793039 -2.9031609 -4.2293217 -4.8054291 -198.10221 0 321400 -198.10225 -198.10225 -0.86737043 -1.5377375 -1.4865613 0.42218742 -198.10225 0 321500 -198.10226 -198.10226 -0.39763824 -0.90747107 0.39142327 -0.67686693 -198.10226 0 321600 -198.10228 -198.10228 0.71457148 1.7403328 0.05325263 0.35012905 -198.10228 0 321700 -198.10228 -198.10228 0.12695228 0.20732282 0.15653257 0.017001453 -198.10228 0 321800 -198.10228 -198.10228 -0.12501878 -0.17560245 -0.2691497 0.069695802 -198.10228 0 321900 -198.10228 -198.10228 -0.02017522 -0.0049270282 -0.0053089355 -0.050289696 -198.10228 0 322000 -198.10228 -198.10228 0.053082351 0.1745806 0.040726468 -0.05606002 -198.10228 0 322100 -198.10228 -198.10228 0.16077555 0.14841746 0.16736138 0.16654782 -198.10228 0 322200 -198.10228 -198.10228 -0.026328305 -0.041971849 -0.040887801 0.0038747346 -198.10228 0 322300 -198.10228 -198.10228 -0.00092566733 -0.00018507777 0.0022513888 -0.0048433131 -198.10228 0 322400 -198.10228 -198.10228 -0.002654441 0.004897472 -0.0036147235 -0.0092460715 -198.10228 0 322500 -198.10228 -198.10228 -2.4212936e-06 0.0001287032 -0.00013245923 -3.5078461e-06 -198.10228 0 322600 -198.10228 -198.10228 1.7490899e-06 2.8832755e-06 1.8323124e-06 5.3168166e-07 -198.10228 0 322700 -198.10228 -198.10228 4.3311968e-07 2.7700636e-07 6.2625747e-07 3.9609522e-07 -198.10228 0 322800 -198.10228 -198.10228 1.6066001e-09 1.5745245e-09 -7.6056335e-10 4.005839e-09 -198.10228 0 322857 -198.10228 -198.10228 -1.3782471e-10 -3.6646405e-11 -1.8362282e-10 -1.932049e-10 -198.10228 0 Loop time of 56.3674 on 1 procs for 1699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.099951369 -198.102283627 -198.102283627 Force two-norm initial, final = 0.52255 1.54395e-12 Force max component initial, final = 0.487439 7.87806e-13 Final line search alpha, max atom move = 1 7.87806e-13 Iterations, force evaluations = 1699 3397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.885 | 48.885 | 48.885 | 0.0 | 86.72 Neigh | 4.3644 | 4.3644 | 4.3644 | 0.0 | 7.74 Comm | 0.94652 | 0.94652 | 0.94652 | 0.0 | 1.68 Output | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.00 Modify | 0.044344 | 0.044344 | 0.044344 | 0.0 | 0.08 Other | | 2.127 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 469 Dangerous builds = 359 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322857 -198.15958 -198.15958 -18.43909 16.24717 30.96836 -102.5328 -198.15958 0 322900 -198.16115 -198.16115 2.7000824 -5.5730388 -3.3302017 17.003488 -198.16115 0 323000 -198.16131 -198.16131 -0.25013237 -1.2023151 -0.053496199 0.50541418 -198.16131 0 323100 -198.16133 -198.16133 0.42567323 -0.48920351 0.21427033 1.5519529 -198.16133 0 323200 -198.16133 -198.16133 -0.73815331 -0.11735675 -0.68774289 -1.4093603 -198.16133 0 323300 -198.16134 -198.16134 -0.10781664 -0.044765866 -0.025208766 -0.25347528 -198.16134 0 323400 -198.16134 -198.16134 -0.13533972 -0.068000875 -0.070144559 -0.26787371 -198.16134 0 323500 -198.16134 -198.16134 0.27418296 0.36714037 0.39358605 0.061822468 -198.16134 0 323600 -198.16134 -198.16134 -0.063480828 0.20994109 -0.13702586 -0.26335772 -198.16134 0 323700 -198.16134 -198.16134 0.0095552666 -0.0022495099 0.0094433443 0.021471965 -198.16134 0 323800 -198.16134 -198.16134 0.00016494588 0.0017363788 0.0023029482 -0.0035444893 -198.16134 0 323900 -198.16134 -198.16134 8.1003126e-06 -9.6390438e-05 -5.3647979e-05 0.00017433935 -198.16134 0 324000 -198.16134 -198.16134 -2.2427226e-06 -9.4935283e-06 -1.4044721e-06 4.1698326e-06 -198.16134 0 324100 -198.16134 -198.16134 -8.7748317e-08 -1.2681687e-07 -3.2905882e-08 -1.035222e-07 -198.16134 0 324179 -198.16134 -198.16134 3.5317407e-08 1.3780388e-08 5.4410315e-08 3.7761518e-08 -198.16134 0 Loop time of 43.8334 on 1 procs for 1322 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 = -198.159583647 -198.161337095 -198.161337095 Force two-norm initial, final = 0.449299 2.80663e-10 Force max component initial, final = 0.417919 2.21711e-10 Final line search alpha, max atom move = 1 2.21711e-10 Iterations, force evaluations = 1322 2643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.033 | 40.033 | 40.033 | 0.0 | 91.33 Neigh | 1.4672 | 1.4672 | 1.4672 | 0.0 | 3.35 Comm | 0.55026 | 0.55026 | 0.55026 | 0.0 | 1.26 Output | 0.00054502 | 0.00054502 | 0.00054502 | 0.0 | 0.00 Modify | 0.019431 | 0.019431 | 0.019431 | 0.0 | 0.04 Other | | 1.763 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 324179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324179 -198.20678 -198.20678 -15.912267 -0.64078482 35.763288 -82.859304 -198.20678 0 324200 -198.20771 -198.20771 4.0170053 4.6637066 -2.5779263 9.9652356 -198.20771 0 324300 -198.20788 -198.20788 1.539925 2.2478116 -0.78228397 3.1542474 -198.20788 0 324400 -198.20792 -198.20792 1.4941162 2.5818697 1.9938258 -0.093346813 -198.20792 0 324500 -198.20793 -198.20793 -0.1545628 -0.81840211 -0.50417682 0.85889055 -198.20793 0 324600 -198.20793 -198.20793 -0.12766381 -0.025118689 -0.074418925 -0.28345381 -198.20793 0 324700 -198.20793 -198.20793 -0.20591609 -0.20485128 -0.2097413 -0.2031557 -198.20793 0 324800 -198.20793 -198.20793 0.066793771 -0.035651798 -0.024739801 0.26077291 -198.20793 0 324900 -198.20793 -198.20793 0.058432195 0.05402794 0.079448278 0.041820367 -198.20793 0 325000 -198.20793 -198.20793 -5.1824911e-05 -0.0011863123 -0.001519993 0.0025508306 -198.20793 0 325100 -198.20793 -198.20793 -6.2041123e-05 -0.00015062484 -0.00022286205 0.00018736352 -198.20793 0 325200 -198.20793 -198.20793 1.4717256e-06 2.3017714e-06 1.9709601e-06 1.4244519e-07 -198.20793 0 325300 -198.20793 -198.20793 2.5316726e-09 -9.8407008e-09 7.1146003e-09 1.0321118e-08 -198.20793 0 325400 -198.20793 -198.20793 -8.6769129e-09 -1.0165992e-08 -1.0276762e-08 -5.5879842e-09 -198.20793 0 325409 -198.20793 -198.20793 1.9787183e-09 3.969828e-09 -1.8677784e-09 3.8341053e-09 -198.20793 0 Loop time of 42.4977 on 1 procs for 1230 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 = -198.206778731 -198.207929464 -198.207929464 Force two-norm initial, final = 0.373675 2.72301e-11 Force max component initial, final = 0.337672 1.61751e-11 Final line search alpha, max atom move = 1 1.61751e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.669 | 37.669 | 37.669 | 0.0 | 88.64 Neigh | 2.3339 | 2.3339 | 2.3339 | 0.0 | 5.49 Comm | 0.5583 | 0.5583 | 0.5583 | 0.0 | 1.31 Output | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.00 Modify | 0.0028374 | 0.0028374 | 0.0028374 | 0.0 | 0.01 Other | | 1.933 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 260 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325409 -198.23904 -198.23904 -10.114115 -17.570172 41.280971 -54.053145 -198.23904 0 325500 -198.23956 -198.23956 0.80198388 -0.59832732 5.0215195 -2.0172405 -198.23956 0 325600 -198.23959 -198.23959 1.2102882 1.9731197 1.4307 0.22704485 -198.23959 0 325700 -198.2396 -198.2396 0.53361876 0.82677565 0.78107396 -0.0069933436 -198.2396 0 325800 -198.2396 -198.2396 0.26780678 0.18349176 0.62833366 -0.0084050749 -198.2396 0 325900 -198.2396 -198.2396 0.40681658 0.27427107 0.71020687 0.2359718 -198.2396 0 326000 -198.2396 -198.2396 -0.061553955 -0.084395191 -0.080711193 -0.019555479 -198.2396 0 326100 -198.2396 -198.2396 -0.046254099 -0.21059375 -0.15860306 0.23043452 -198.2396 0 326200 -198.2396 -198.2396 0.015877891 0.022702897 0.01851077 0.0064200072 -198.2396 0 326300 -198.2396 -198.2396 0.0038336677 0.0023983615 0.0019105071 0.0071921344 -198.2396 0 326400 -198.2396 -198.2396 7.8407802e-06 -0.00014083456 -0.00018320364 0.00034756054 -198.2396 0 326498 -198.2396 -198.2396 5.638717e-07 3.7320996e-07 3.0442621e-07 1.0139789e-06 -198.2396 0 Loop time of 37.2884 on 1 procs for 1089 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.239044215 -198.239600367 -198.239600367 Force two-norm initial, final = 0.289791 2.30209e-08 Force max component initial, final = 0.220246 5.46522e-09 Final line search alpha, max atom move = 0.5 2.73261e-09 Iterations, force evaluations = 1089 2177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.033 | 34.033 | 34.033 | 0.0 | 91.27 Neigh | 1.5304 | 1.5304 | 1.5304 | 0.0 | 4.10 Comm | 0.42665 | 0.42665 | 0.42665 | 0.0 | 1.14 Output | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.00 Modify | 0.0032353 | 0.0032353 | 0.0032353 | 0.0 | 0.01 Other | | 1.295 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 176 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 : 326498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326498 -198.25539 -198.25539 -3.6031024 -32.565451 46.042873 -24.286729 -198.25539 0 326500 -198.25544 -198.25544 4.0708792 1.9190999 6.8884228 3.4051148 -198.25544 0 326600 -198.25555 -198.25555 0.11943646 0.064900958 0.16877056 0.12463787 -198.25555 0 326700 -198.25556 -198.25556 -0.14196944 -0.07458005 -0.036700016 -0.31462827 -198.25556 0 326800 -198.25556 -198.25556 -0.090977057 -0.14217654 -0.12894646 -0.0018081767 -198.25556 0 326900 -198.25556 -198.25556 0.08675017 0.042008483 0.022459113 0.19578291 -198.25556 0 327000 -198.25556 -198.25556 0.24842578 0.061586413 0.10699793 0.57669301 -198.25556 0 327100 -198.25556 -198.25556 0.17219174 0.096883997 0.082919255 0.33677196 -198.25556 0 327200 -198.25556 -198.25556 -0.034144961 -0.024641991 -0.023538867 -0.054254027 -198.25556 0 327300 -198.25556 -198.25556 -0.071566052 -0.12556033 -0.13159114 0.042453312 -198.25556 0 327400 -198.25556 -198.25556 0.00096486305 0.0058189007 0.0055624109 -0.0084867225 -198.25556 0 327500 -198.25556 -198.25556 -0.01377143 -0.0060019506 -0.053615858 0.018303518 -198.25556 0 327600 -198.25556 -198.25556 0.00090278326 0.00014441722 0.0031554816 -0.00059154905 -198.25556 0 327700 -198.25556 -198.25556 0.00026252035 0.0015785576 0.0001014627 -0.0008924592 -198.25556 0 327800 -198.25556 -198.25556 0.0031257476 0.0023948432 0.0059964522 0.00098594743 -198.25556 0 327900 -198.25556 -198.25556 7.8122017e-05 0.0002682195 -7.7514136e-05 4.3660684e-05 -198.25556 0 327997 -198.25556 -198.25556 -1.7837426e-07 3.5406509e-06 2.8219964e-06 -6.89777e-06 -198.25556 0 Loop time of 49.7126 on 1 procs for 1499 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 = -198.255386318 -198.25556143 -198.25556143 Force two-norm initial, final = 0.251246 3.36853e-08 Force max component initial, final = 0.187587 2.81035e-08 Final line search alpha, max atom move = 1 2.81035e-08 Iterations, force evaluations = 1499 2998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.268 | 46.268 | 46.268 | 0.0 | 93.07 Neigh | 0.62678 | 0.62678 | 0.62678 | 0.0 | 1.26 Comm | 0.40082 | 0.40082 | 0.40082 | 0.0 | 0.81 Output | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.00 Modify | 0.024381 | 0.024381 | 0.024381 | 0.0 | 0.05 Other | | 2.392 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 327997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327997 -198.25661 -198.25661 -0.62051005 -48.300502 48.15651 -1.7175379 -198.25661 0 328000 -198.25667 -198.25667 -0.68163223 -1.0676147 -0.24749626 -0.72978571 -198.25667 0 328100 -198.25668 -198.25668 0.2426825 0.39004851 0.35424989 -0.016250899 -198.25668 0 328200 -198.25668 -198.25668 0.10467091 0.19020858 0.19445014 -0.070645975 -198.25668 0 328300 -198.25668 -198.25668 0.097143475 0.22966623 0.21585441 -0.15409022 -198.25668 0 328400 -198.25668 -198.25668 -0.16382585 -0.42380987 -0.042036074 -0.025631596 -198.25668 0 328500 -198.25668 -198.25668 0.00035672999 -0.00039862447 0.0019162946 -0.00044748012 -198.25668 0 328600 -198.25668 -198.25668 1.6522289e-06 0.00016485518 -0.00020930452 4.9406025e-05 -198.25668 0 328666 -198.25668 -198.25668 -3.1804849e-07 -1.4488232e-06 3.1594076e-07 1.7873694e-07 -198.25668 0 Loop time of 21.8866 on 1 procs for 669 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 = -198.256610049 -198.256678414 -198.256678414 Force two-norm initial, final = 0.277995 1.02069e-08 Force max component initial, final = 0.196759 5.90376e-09 Final line search alpha, max atom move = 1 5.90376e-09 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.519 | 20.519 | 20.519 | 0.0 | 93.75 Neigh | 0.14484 | 0.14484 | 0.14484 | 0.0 | 0.66 Comm | 0.24394 | 0.24394 | 0.24394 | 0.0 | 1.11 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.038931 | 0.038931 | 0.038931 | 0.0 | 0.18 Other | | 0.9398 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 10 Dangerous builds = 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 : 328666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328666 -198.2451 -198.2451 3.9875376 -59.972015 49.574559 22.360069 -198.2451 0 328700 -198.24525 -198.24525 2.2815934 4.8497463 3.1207987 -1.1257647 -198.24525 0 328800 -198.24526 -198.24526 0.35786039 0.7098334 0.17755235 0.18619544 -198.24526 0 328900 -198.24526 -198.24526 0.084543952 -0.12006394 0.025387129 0.34830866 -198.24526 0 329000 -198.24526 -198.24526 0.028992269 -0.018783092 0.053170473 0.052589427 -198.24526 0 329100 -198.24526 -198.24526 0.026644995 0.024657143 0.054267521 0.0010103205 -198.24526 0 329200 -198.24526 -198.24526 0.0052733725 0.0045091725 0.0066231433 0.0046878019 -198.24526 0 329300 -198.24526 -198.24526 -0.0029595994 -0.0023310326 0.00044485558 -0.0069926212 -198.24526 0 329400 -198.24526 -198.24526 -0.00012369036 -0.0022640131 0.0020405556 -0.00014761357 -198.24526 0 329463 -198.24526 -198.24526 2.3388826e-07 6.8598438e-07 -4.7965048e-07 4.9533089e-07 -198.24526 0 Loop time of 26.4932 on 1 procs for 797 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.245103744 -198.245257227 -198.245257227 Force two-norm initial, final = 0.330243 1.9703e-08 Force max component initial, final = 0.244304 3.89256e-09 Final line search alpha, max atom move = 0.5 1.94628e-09 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.599 | 24.599 | 24.599 | 0.0 | 92.85 Neigh | 0.40227 | 0.40227 | 0.40227 | 0.0 | 1.52 Comm | 0.45044 | 0.45044 | 0.45044 | 0.0 | 1.70 Output | 0.0003581 | 0.0003581 | 0.0003581 | 0.0 | 0.00 Modify | 0.022203 | 0.022203 | 0.022203 | 0.0 | 0.08 Other | | 1.019 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 329463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329463 -198.22229 -198.22229 7.416371 -0.22264967 -16.628571 39.100334 -198.22229 0 329500 -198.22253 -198.22253 -1.5854948 -1.3045565 -2.3175918 -1.1343361 -198.22253 0 329600 -198.22256 -198.22256 -0.0046076781 0.0093724172 0.094534464 -0.11772992 -198.22256 0 329700 -198.22256 -198.22256 0.27176473 0.085386267 0.11345482 0.6164531 -198.22256 0 329800 -198.22256 -198.22256 0.20408 0.10383417 0.10855991 0.39984594 -198.22256 0 329900 -198.22256 -198.22256 -0.046399302 -0.080966553 -0.018083178 -0.040148176 -198.22256 0 330000 -198.22256 -198.22256 -0.0049396289 0.013697783 0.0090180977 -0.037534767 -198.22256 0 330100 -198.22256 -198.22256 0.0075392372 0.0077037063 0.0075773055 0.0073366999 -198.22256 0 330200 -198.22256 -198.22256 0.0027485883 0.034123627 -0.0021986435 -0.023679218 -198.22256 0 330300 -198.22256 -198.22256 0.0005860643 -0.0088159408 -0.0058845303 0.016458664 -198.22256 0 330400 -198.22256 -198.22256 -0.00097853095 -0.00016710508 -0.00086636554 -0.0019021222 -198.22256 0 330500 -198.22256 -198.22256 0.0026554793 0.0044166537 0.0041338204 -0.00058403634 -198.22256 0 330600 -198.22256 -198.22256 0.00056380325 0.00081092898 0.00098376174 -0.00010328097 -198.22256 0 330700 -198.22256 -198.22256 -0.0015987639 -0.0001682905 0.00072108193 -0.0053490832 -198.22256 0 330800 -198.22256 -198.22256 -0.0017895547 -0.0028978219 -0.0024703646 -4.7769039e-07 -198.22256 0 330900 -198.22256 -198.22256 1.2370276e-05 -1.7510355e-05 -1.732698e-05 7.1948164e-05 -198.22256 0 331000 -198.22256 -198.22256 3.4802355e-06 -2.6478082e-06 -2.0803581e-06 1.5168873e-05 -198.22256 0 331100 -198.22256 -198.22256 1.670665e-05 8.2927758e-06 1.2599353e-05 2.922782e-05 -198.22256 0 331200 -198.22256 -198.22256 4.9113478e-06 5.5465211e-06 5.697224e-06 3.4902984e-06 -198.22256 0 331300 -198.22256 -198.22256 -1.5183468e-09 -8.5495059e-09 3.6375361e-09 3.5692928e-10 -198.22256 0 331372 -198.22256 -198.22256 -2.5211341e-10 -4.3733802e-10 -1.2273496e-09 9.083474e-10 -198.22256 0 Loop time of 63.3164 on 1 procs for 1909 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 = -198.222292481 -198.222564157 -198.222564157 Force two-norm initial, final = 0.176229 9.72728e-12 Force max component initial, final = 0.159285 5.00074e-12 Final line search alpha, max atom move = 1 5.00074e-12 Iterations, force evaluations = 1909 3817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.693 | 58.693 | 58.693 | 0.0 | 92.70 Neigh | 0.78037 | 0.78037 | 0.78037 | 0.0 | 1.23 Comm | 1.0985 | 1.0985 | 1.0985 | 0.0 | 1.73 Output | 0.021222 | 0.021222 | 0.021222 | 0.0 | 0.03 Modify | 0.024877 | 0.024877 | 0.024877 | 0.0 | 0.04 Other | | 2.699 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 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 : 331372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331372 -198.19792 -198.19792 6.6670266 -66.560288 44.503366 42.058001 -198.19792 0 331400 -198.19826 -198.19826 2.1449771 1.0632268 -0.92665315 6.2983577 -198.19826 0 331500 -198.1983 -198.1983 0.3126175 -1.1187925 -1.341482 3.398127 -198.1983 0 331600 -198.1983 -198.1983 0.52231159 0.23983141 0.21368382 1.1134196 -198.1983 0 331700 -198.1983 -198.1983 0.086750516 0.14474781 0.024790004 0.090713728 -198.1983 0 331800 -198.1983 -198.1983 -0.030148642 -0.035539482 0.0074904833 -0.062396926 -198.1983 0 331900 -198.1983 -198.1983 0.0094387548 0.018736425 0.010139422 -0.00055958259 -198.1983 0 332000 -198.1983 -198.1983 1.8313852e-05 0.00019345541 0.00023640176 -0.00037491561 -198.1983 0 332001 -198.1983 -198.1983 -2.3235586e-05 -7.4422116e-05 -0.00010037139 0.00010508675 -198.1983 0 Loop time of 21.6446 on 1 procs for 629 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 = -198.197917728 -198.19830002 -198.19830002 Force two-norm initial, final = 0.370179 1.31649e-06 Force max component initial, final = 0.271167 4.28077e-07 Final line search alpha, max atom move = 1 4.28077e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.627 | 19.627 | 19.627 | 0.0 | 90.68 Neigh | 0.87023 | 0.87023 | 0.87023 | 0.0 | 4.02 Comm | 0.36384 | 0.36384 | 0.36384 | 0.0 | 1.68 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 0.01 Other | | 0.7819 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 332001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332001 -198.16884 -198.16884 9.2893992 -65.106431 41.309979 51.66465 -198.16884 0 332100 -198.16933 -198.16933 1.0025114 -0.019275606 2.7057598 0.32104992 -198.16933 0 332200 -198.16935 -198.16935 -0.06238133 0.69986922 -0.66197583 -0.22503738 -198.16935 0 332300 -198.16935 -198.16935 -0.16935116 -0.18276927 -0.37457252 0.049288303 -198.16935 0 332400 -198.16935 -198.16935 -0.27772743 -0.094252455 -0.53375707 -0.20517275 -198.16935 0 332500 -198.16935 -198.16935 0.028244881 0.034181907 0.037028734 0.013524001 -198.16935 0 332600 -198.16935 -198.16935 -0.011755778 -0.014125692 -0.0094935823 -0.01164806 -198.16935 0 332700 -198.16935 -198.16935 -0.012849054 -0.0090644964 -0.02089913 -0.0085835351 -198.16935 0 332800 -198.16935 -198.16935 -0.00026995706 -0.0020247407 -0.0055945686 0.0068094382 -198.16935 0 332900 -198.16935 -198.16935 0.00096002429 0.0022957892 -0.010835267 0.011419551 -198.16935 0 333000 -198.16935 -198.16935 0.0017383676 0.0010530962 -0.00091965175 0.0050816584 -198.16935 0 333100 -198.16935 -198.16935 0.00052750519 -0.0011121934 0.0021710075 0.00052370155 -198.16935 0 333200 -198.16935 -198.16935 8.8217442e-07 -3.1268677e-05 4.1691074e-05 -7.7758732e-06 -198.16935 0 333300 -198.16935 -198.16935 1.0483311e-09 -1.3466866e-10 -2.0396029e-09 5.3192648e-09 -198.16935 0 333400 -198.16935 -198.16935 1.887848e-09 2.0184871e-09 3.9585812e-09 -3.1352439e-10 -198.16935 0 333500 -198.16935 -198.16935 -2.4231874e-10 1.8023117e-09 -2.5588215e-09 2.9553638e-11 -198.16935 0 333600 -198.16935 -198.16935 -5.7978272e-10 -6.275321e-10 6.4710912e-10 -1.7589252e-09 -198.16935 0 333664 -198.16935 -198.16935 -5.0111433e-10 -1.3747399e-09 7.582748e-11 -2.0443054e-10 -198.16935 0 Loop time of 55.8064 on 1 procs for 1663 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 = -198.168844668 -198.169349635 -198.169349635 Force two-norm initial, final = 0.38054 5.80593e-12 Force max component initial, final = 0.265258 5.60358e-12 Final line search alpha, max atom move = 1 5.60358e-12 Iterations, force evaluations = 1663 3326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.446 | 51.446 | 51.446 | 0.0 | 92.19 Neigh | 1.1972 | 1.1972 | 1.1972 | 0.0 | 2.15 Comm | 0.8071 | 0.8071 | 0.8071 | 0.0 | 1.45 Output | 0.0019059 | 0.0019059 | 0.0019059 | 0.0 | 0.00 Modify | 0.040554 | 0.040554 | 0.040554 | 0.0 | 0.07 Other | | 2.313 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 154 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333664 -198.13884 -198.13884 11.197179 -59.398821 36.752581 56.237777 -198.13884 0 333700 -198.13928 -198.13928 -1.8850653 -2.6489684 -0.12852991 -2.8776975 -198.13928 0 333800 -198.13936 -198.13936 -2.5278357 -2.0343927 -3.6669692 -1.8821451 -198.13936 0 333900 -198.13937 -198.13937 -0.19301396 -0.36943121 -0.2252887 0.015678013 -198.13937 0 334000 -198.13937 -198.13937 -0.066796554 -0.12505642 -0.024887717 -0.050445521 -198.13937 0 334100 -198.13937 -198.13937 -0.0071654944 0.0026072534 -0.0079185132 -0.016185223 -198.13937 0 334200 -198.13937 -198.13937 -0.014974607 -0.014108927 -0.01264623 -0.018168664 -198.13937 0 334300 -198.13937 -198.13937 -0.0043845087 -0.0037088225 -0.0079006181 -0.0015440856 -198.13937 0 334400 -198.13937 -198.13937 -0.001545422 0.013901957 0.006102875 -0.024641098 -198.13937 0 334500 -198.13937 -198.13937 0.0037006594 0.0027414777 -0.0053570005 0.013717501 -198.13937 0 334600 -198.13937 -198.13937 -0.002910645 -0.0042609661 -0.0042066678 -0.00026430098 -198.13937 0 334700 -198.13937 -198.13937 0.00022834959 -0.00097080269 0.0032428846 -0.0015870331 -198.13937 0 334800 -198.13937 -198.13937 -0.00025440639 -0.00041674986 -9.2174646e-05 -0.00025429466 -198.13937 0 334900 -198.13937 -198.13937 3.3131077e-06 2.3738963e-06 -1.0158934e-06 8.5813202e-06 -198.13937 0 335000 -198.13937 -198.13937 -2.3583235e-07 -6.6464003e-07 -1.594156e-06 1.551299e-06 -198.13937 0 335100 -198.13937 -198.13937 1.241432e-09 3.6762826e-07 1.7625993e-07 -5.4016389e-07 -198.13937 0 335137 -198.13937 -198.13937 2.0353463e-08 -5.7366648e-08 -4.687823e-08 1.6530527e-07 -198.13937 0 Loop time of 49.7767 on 1 procs for 1473 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 = -198.138837639 -198.139371893 -198.139371893 Force two-norm initial, final = 0.368069 1.26834e-09 Force max component initial, final = 0.242024 6.73468e-10 Final line search alpha, max atom move = 1 6.73468e-10 Iterations, force evaluations = 1473 2945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.612 | 45.612 | 45.612 | 0.0 | 91.63 Neigh | 1.4502 | 1.4502 | 1.4502 | 0.0 | 2.91 Comm | 0.73409 | 0.73409 | 0.73409 | 0.0 | 1.47 Output | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.00 Modify | 0.0033402 | 0.0033402 | 0.0033402 | 0.0 | 0.01 Other | | 1.977 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 170 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 : 335137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335137 -198.11102 -198.11102 10.546903 -51.797982 30.977999 52.460693 -198.11102 0 335200 -198.11144 -198.11144 -0.51514355 -2.2628704 -1.8224564 2.5398961 -198.11144 0 335300 -198.11146 -198.11146 0.007616158 0.46264204 0.1596784 -0.59947196 -198.11146 0 335400 -198.11147 -198.11147 -0.050467569 -0.031905595 -0.050442776 -0.069054335 -198.11147 0 335500 -198.11147 -198.11147 0.040989626 0.11677375 0.19810152 -0.1919064 -198.11147 0 335600 -198.11147 -198.11147 -0.0048112496 -0.007539547 0.0041430706 -0.011037272 -198.11147 0 335700 -198.11147 -198.11147 -0.0030193295 -0.00022679067 -0.0012146409 -0.0076165569 -198.11147 0 335800 -198.11147 -198.11147 -0.0029913365 0.0012388264 -0.0013652927 -0.0088475433 -198.11147 0 335900 -198.11147 -198.11147 0.0025414677 0.0026648776 0.003166226 0.0017932996 -198.11147 0 336000 -198.11147 -198.11147 1.5472199e-05 6.8468711e-05 1.1207452e-05 -3.3259565e-05 -198.11147 0 336100 -198.11147 -198.11147 1.8592423e-07 1.3313501e-06 1.1758304e-06 -1.9494079e-06 -198.11147 0 336200 -198.11147 -198.11147 -5.2943292e-09 -5.4946451e-09 -4.3201962e-09 -6.0681464e-09 -198.11147 0 336300 -198.11147 -198.11147 3.6090461e-09 4.9371414e-09 6.5228916e-09 -6.3289461e-10 -198.11147 0 336309 -198.11147 -198.11147 -8.4007126e-10 1.3637717e-10 -8.4630355e-10 -1.8102874e-09 -198.11147 0 Loop time of 39.8473 on 1 procs for 1172 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 = -198.111019815 -198.111470743 -198.111470743 Force two-norm initial, final = 0.328467 1.08252e-11 Force max component initial, final = 0.213775 7.3761e-12 Final line search alpha, max atom move = 1 7.3761e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.42 | 36.42 | 36.42 | 0.0 | 91.40 Neigh | 1.2754 | 1.2754 | 1.2754 | 0.0 | 3.20 Comm | 0.47352 | 0.47352 | 0.47352 | 0.0 | 1.19 Output | 0.00056171 | 0.00056171 | 0.00056171 | 0.0 | 0.00 Modify | 0.043877 | 0.043877 | 0.043877 | 0.0 | 0.11 Other | | 1.633 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 168 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 : 336309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336309 -198.08782 -198.08782 8.3026081 -42.36897 24.131034 43.14576 -198.08782 0 336400 -198.08812 -198.08812 -0.55489432 0.6695437 1.065643 -3.3998696 -198.08812 0 336500 -198.08813 -198.08813 -0.81684869 -1.0667492 -1.3072926 -0.076504176 -198.08813 0 336600 -198.08813 -198.08813 -0.30824081 -0.18124517 -0.17165657 -0.57182068 -198.08813 0 336700 -198.08813 -198.08813 0.10591902 0.1401584 -0.13882286 0.31642153 -198.08813 0 336800 -198.08813 -198.08813 -0.050513657 -0.032805669 -0.030027076 -0.088708226 -198.08813 0 336900 -198.08813 -198.08813 0.012529114 0.022422688 0.012166956 0.0029976986 -198.08813 0 337000 -198.08813 -198.08813 -0.02807182 -0.022838677 -0.056793215 -0.0045835682 -198.08813 0 337100 -198.08813 -198.08813 -0.0003724639 -0.0004440975 -0.00023642289 -0.00043687132 -198.08813 0 337200 -198.08813 -198.08813 -9.67621e-07 7.647319e-07 -2.5277576e-06 -1.1398373e-06 -198.08813 0 337300 -198.08813 -198.08813 9.5202313e-09 -1.5288986e-07 2.4395869e-07 -6.2508136e-08 -198.08813 0 337400 -198.08813 -198.08813 8.9617771e-10 -8.3309894e-09 7.8049139e-09 3.2146086e-09 -198.08813 0 337500 -198.08813 -198.08813 2.935304e-10 4.4473229e-10 -7.7175439e-10 1.2076133e-09 -198.08813 0 337574 -198.08813 -198.08813 2.7945379e-10 1.6181649e-10 -1.8469853e-12 6.7839185e-10 -198.08813 0 Loop time of 42.7324 on 1 procs for 1265 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 = -198.087819674 -198.088129819 -198.088129819 Force two-norm initial, final = 0.267558 3.33301e-12 Force max component initial, final = 0.175834 2.76446e-12 Final line search alpha, max atom move = 1 2.76446e-12 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.731 | 38.731 | 38.731 | 0.0 | 90.64 Neigh | 1.4574 | 1.4574 | 1.4574 | 0.0 | 3.41 Comm | 0.87143 | 0.87143 | 0.87143 | 0.0 | 2.04 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.0029209 | 0.0029209 | 0.0029209 | 0.0 | 0.01 Other | | 1.669 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 152 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 : 337574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337574 -198.07111 -198.07111 5.8751411 -29.047492 16.095048 30.577867 -198.07111 0 337600 -198.07125 -198.07125 2.7408485 -0.97764309 0.9900588 8.2101299 -198.07125 0 337700 -198.07127 -198.07127 0.0093224726 -0.24893698 0.79102219 -0.5141178 -198.07127 0 337800 -198.07127 -198.07127 0.0072449804 -0.035894875 0.033849373 0.023780444 -198.07127 0 337900 -198.07127 -198.07127 -0.056903055 -0.029636922 -0.1269433 -0.014128944 -198.07127 0 338000 -198.07127 -198.07127 0.0048427048 0.0085871817 0.0053047885 0.0006361443 -198.07127 0 338100 -198.07127 -198.07127 0.00039381587 0.0012507057 0.0026593729 -0.002728631 -198.07127 0 338200 -198.07127 -198.07127 -0.027489918 -0.032525772 -0.043939019 -0.0060049644 -198.07127 0 338300 -198.07127 -198.07127 -0.00035834529 -0.0006109493 -0.00042232562 -4.1760938e-05 -198.07127 0 338400 -198.07127 -198.07127 -0.00021266993 -0.001158358 -0.00058077441 0.0011011226 -198.07127 0 338500 -198.07127 -198.07127 -0.00071119244 -0.00069470507 -0.0005716865 -0.00086718575 -198.07127 0 338600 -198.07127 -198.07127 5.931131e-05 0.00052202738 0.00049994361 -0.00084403707 -198.07127 0 338700 -198.07127 -198.07127 -3.0903468e-05 0.00012132609 -0.00019496562 -1.9070875e-05 -198.07127 0 338800 -198.07127 -198.07127 1.7075529e-07 2.3564911e-07 1.6274735e-07 1.138694e-07 -198.07127 0 338849 -198.07127 -198.07127 7.2785364e-10 2.7920238e-09 -4.5789146e-09 3.9704518e-09 -198.07127 0 Loop time of 42.1826 on 1 procs for 1275 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 = -198.071113695 -198.071274293 -198.071274293 Force two-norm initial, final = 0.185671 2.97941e-11 Force max component initial, final = 0.124626 1.86616e-11 Final line search alpha, max atom move = 1 1.86616e-11 Iterations, force evaluations = 1275 2549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.534 | 39.534 | 39.534 | 0.0 | 93.72 Neigh | 0.49533 | 0.49533 | 0.49533 | 0.0 | 1.17 Comm | 0.75679 | 0.75679 | 0.75679 | 0.0 | 1.79 Output | 0.021251 | 0.021251 | 0.021251 | 0.0 | 0.05 Modify | 0.0029831 | 0.0029831 | 0.0029831 | 0.0 | 0.01 Other | | 1.372 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 60 Dangerous builds = 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 : 338849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338849 -198.06204 -198.06204 2.5591876 -16.078546 8.1298788 15.62623 -198.06204 0 338900 -198.06209 -198.06209 -1.3629063 -0.90024298 -2.0489102 -1.1395658 -198.06209 0 339000 -198.06209 -198.06209 0.2078622 0.77133087 -0.074344984 -0.07339929 -198.06209 0 339100 -198.06209 -198.06209 0.0016777202 0.077070254 0.020592347 -0.092629441 -198.06209 0 339200 -198.06209 -198.06209 -0.012678183 -0.013103841 -0.020250763 -0.0046799448 -198.06209 0 339300 -198.06209 -198.06209 0.005678854 0.0074514266 0.01219643 -0.0026112944 -198.06209 0 339400 -198.06209 -198.06209 -6.7576763e-05 -6.6058674e-05 4.180512e-07 -0.00013708967 -198.06209 0 339500 -198.06209 -198.06209 2.8425895e-07 -4.0282692e-07 -2.0186431e-07 1.4574681e-06 -198.06209 0 339560 -198.06209 -198.06209 2.669002e-09 1.1198346e-08 -2.8513997e-08 2.5322657e-08 -198.06209 0 Loop time of 23.6595 on 1 procs for 711 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 = -198.062044056 -198.062091584 -198.062091584 Force two-norm initial, final = 0.0981897 1.92065e-10 Force max component initial, final = 0.0655349 1.16218e-10 Final line search alpha, max atom move = 1 1.16218e-10 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.016 | 22.016 | 22.016 | 0.0 | 93.05 Neigh | 0.29875 | 0.29875 | 0.29875 | 0.0 | 1.26 Comm | 0.30478 | 0.30478 | 0.30478 | 0.0 | 1.29 Output | 0.00036407 | 0.00036407 | 0.00036407 | 0.0 | 0.00 Modify | 0.001636 | 0.001636 | 0.001636 | 0.0 | 0.01 Other | | 1.038 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 339560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339560 -198.06136 -198.06136 -0.57853642 -1.8485907 -0.44323788 0.55621931 -198.06136 0 339600 -198.06137 -198.06137 0.35667961 0.28527325 0.62264352 0.16212207 -198.06137 0 339700 -198.06137 -198.06137 0.20807839 0.23026816 0.23917627 0.15479073 -198.06137 0 339800 -198.06137 -198.06137 -0.057641312 -0.020362364 -0.17725909 0.024697515 -198.06137 0 339900 -198.06137 -198.06137 0.10181156 0.080095951 0.16817983 0.057158909 -198.06137 0 340000 -198.06137 -198.06137 -0.02900498 -0.0056492589 -0.030836512 -0.050529168 -198.06137 0 340100 -198.06137 -198.06137 0.0032967357 0.00017698345 0.0041038868 0.0056093368 -198.06137 0 340106 -198.06137 -198.06137 0.0049518749 0.006687231 0.0013862213 0.0067821726 -198.06137 0 Loop time of 17.7767 on 1 procs for 546 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 = -198.061363331 -198.061366214 -198.061366214 Force two-norm initial, final = 0.00882613 4.12931e-05 Force max component initial, final = 0.0075349 2.76441e-05 Final line search alpha, max atom move = 1 2.76441e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.621 | 16.621 | 16.621 | 0.0 | 93.50 Neigh | 0.090365 | 0.090365 | 0.090365 | 0.0 | 0.51 Comm | 0.23821 | 0.23821 | 0.23821 | 0.0 | 1.34 Output | 0.00026584 | 0.00026584 | 0.00026584 | 0.0 | 0.00 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.01 Other | | 0.8257 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 340106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340106 -198.06915 -198.06915 -2.7131131 12.757382 -7.2767748 -13.619946 -198.06915 0 340200 -198.06918 -198.06918 -1.2346581 -0.38298201 -1.4280835 -1.8929089 -198.06918 0 340300 -198.06918 -198.06918 -0.1211547 0.14438961 0.41959098 -0.92744469 -198.06918 0 340400 -198.06918 -198.06918 -0.0046277217 -0.041908839 -0.043131728 0.071157402 -198.06918 0 340500 -198.06918 -198.06918 0.063040932 0.11059082 0.025073622 0.053458349 -198.06918 0 340600 -198.06918 -198.06918 0.0023408942 -0.00097776715 0.017108614 -0.0091081642 -198.06918 0 340700 -198.06918 -198.06918 -0.00024525544 -0.00081156583 -0.00021731365 0.00029311315 -198.06918 0 340800 -198.06918 -198.06918 0.0014146926 0.00061879715 0.0039460194 -0.00032073892 -198.06918 0 340900 -198.06918 -198.06918 6.1158548e-05 0.00038121617 -0.00016594386 -3.1796674e-05 -198.06918 0 341000 -198.06918 -198.06918 -1.2692268e-05 3.704182e-05 -0.000103059 2.7940379e-05 -198.06918 0 341008 -198.06918 -198.06918 0.00023236027 0.00039330709 6.6850679e-05 0.00023692303 -198.06918 0 Loop time of 29.8232 on 1 procs for 902 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 = -198.06914542 -198.069178474 -198.069178474 Force two-norm initial, final = 0.0824261 2.01761e-06 Force max component initial, final = 0.0555152 1.60298e-06 Final line search alpha, max atom move = 1 1.60298e-06 Iterations, force evaluations = 902 1803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.615 | 27.615 | 27.615 | 0.0 | 92.59 Neigh | 0.60455 | 0.60455 | 0.60455 | 0.0 | 2.03 Comm | 0.41716 | 0.41716 | 0.41716 | 0.0 | 1.40 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.019349 | 0.019349 | 0.019349 | 0.0 | 0.06 Other | | 1.167 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 341008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341008 -198.08477 -198.08477 -6.5908572 25.352429 -14.946816 -30.178185 -198.08477 0 341100 -198.0849 -198.0849 -0.50594235 0.73971962 -1.5055367 -0.75201001 -198.0849 0 341200 -198.08491 -198.08491 0.13890639 0.1717288 0.12273314 0.12225723 -198.08491 0 341300 -198.08491 -198.08491 -0.10513167 -0.47121511 0.1156907 0.040129386 -198.08491 0 341400 -198.08491 -198.08491 -0.0085601109 -0.002596843 0.006735658 -0.029819148 -198.08491 0 341500 -198.08491 -198.08491 -0.0053322667 -0.0027409464 -0.0092426366 -0.0040132171 -198.08491 0 341600 -198.08491 -198.08491 -2.8382273e-06 -1.4124881e-05 -2.630331e-06 8.24053e-06 -198.08491 0 341633 -198.08491 -198.08491 8.5468357e-05 0.00030691809 0.00027223533 -0.00032274835 -198.08491 0 Loop time of 20.9569 on 1 procs for 625 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 = -198.084769275 -198.084906126 -198.084906126 Force two-norm initial, final = 0.173268 2.12982e-06 Force max component initial, final = 0.123004 1.31556e-06 Final line search alpha, max atom move = 1 1.31556e-06 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.411 | 19.411 | 19.411 | 0.0 | 92.62 Neigh | 0.28517 | 0.28517 | 0.28517 | 0.0 | 1.36 Comm | 0.29784 | 0.29784 | 0.29784 | 0.0 | 1.42 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.021792 | 0.021792 | 0.021792 | 0.0 | 0.10 Other | | 0.941 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 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 : 341633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341633 -198.10709 -198.10709 -7.4675724 38.880038 -21.531689 -39.751066 -198.10709 0 341700 -198.10735 -198.10735 -0.32841687 -0.29108838 1.0091552 -1.7033174 -198.10735 0 341800 -198.10736 -198.10736 -0.28073528 0.019755953 -0.15442255 -0.70753925 -198.10736 0 341900 -198.10736 -198.10736 -0.085251779 -0.027274956 -0.033951611 -0.19452877 -198.10736 0 342000 -198.10736 -198.10736 -0.045250666 -0.055482125 -0.018730006 -0.061539868 -198.10736 0 342100 -198.10736 -198.10736 -0.019210483 -0.0075859794 -0.037337427 -0.012708043 -198.10736 0 342200 -198.10736 -198.10736 -0.0071637385 -0.01839143 0.0080681657 -0.011167951 -198.10736 0 342300 -198.10736 -198.10736 -0.0048247576 0.0026120964 -0.013537566 -0.0035488035 -198.10736 0 342400 -198.10736 -198.10736 0.00020243937 -0.0002305368 -0.00026934715 0.0011072021 -198.10736 0 342500 -198.10736 -198.10736 0.0028910322 0.0018148577 0.0029400542 0.0039181848 -198.10736 0 342518 -198.10736 -198.10736 0.00011722048 -0.00030980737 -0.00090352893 0.0015649977 -198.10736 0 Loop time of 29.6739 on 1 procs for 885 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 = -198.107092198 -198.107359986 -198.107359986 Force two-norm initial, final = 0.245093 9.56725e-06 Force max component initial, final = 0.162012 6.37892e-06 Final line search alpha, max atom move = 1 6.37892e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.476 | 27.476 | 27.476 | 0.0 | 92.59 Neigh | 0.73212 | 0.73212 | 0.73212 | 0.0 | 2.47 Comm | 0.42315 | 0.42315 | 0.42315 | 0.0 | 1.43 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.022384 | 0.022384 | 0.022384 | 0.0 | 0.08 Other | | 1.019 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 342518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342518 -198.13443 -198.13443 -10.314539 47.692552 -28.754493 -49.881675 -198.13443 0 342600 -198.13483 -198.13483 0.83292813 -1.3284923 1.5068259 2.3204508 -198.13483 0 342700 -198.13484 -198.13484 0.18006406 0.20119549 0.17798316 0.16101353 -198.13484 0 342800 -198.13485 -198.13485 0.20160259 0.098899422 0.27091926 0.23498908 -198.13485 0 342900 -198.13485 -198.13485 -0.34304675 -0.60125172 -0.46375404 0.035865506 -198.13485 0 343000 -198.13485 -198.13485 -0.0024856218 -0.012647053 -0.0099762764 0.015166464 -198.13485 0 343100 -198.13485 -198.13485 0.00010465164 0.00023314796 9.9761327e-05 -1.8954375e-05 -198.13485 0 343200 -198.13485 -198.13485 1.3407664e-05 3.0437086e-05 -8.7136677e-06 1.8499573e-05 -198.13485 0 343289 -198.13485 -198.13485 -1.5889996e-06 -8.9998994e-07 -9.8312971e-07 -2.8838791e-06 -198.13485 0 Loop time of 26.6947 on 1 procs for 771 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.134431513 -198.134846312 -198.134846312 Force two-norm initial, final = 0.307174 1.65927e-08 Force max component initial, final = 0.203287 1.1754e-08 Final line search alpha, max atom move = 0.5 5.87702e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.347 | 24.347 | 24.347 | 0.0 | 91.21 Neigh | 1.3493 | 1.3493 | 1.3493 | 0.0 | 5.05 Comm | 0.30923 | 0.30923 | 0.30923 | 0.0 | 1.16 Output | 0.00030327 | 0.00030327 | 0.00030327 | 0.0 | 0.00 Modify | 0.0018191 | 0.0018191 | 0.0018191 | 0.0 | 0.01 Other | | 0.687 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 134 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 : 343289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343289 -198.16445 -198.16445 -9.822972 57.374686 -33.743915 -53.099687 -198.16445 0 343300 -198.16484 -198.16484 -17.640888 -31.493174 0.0028763091 -21.432366 -198.16484 0 343400 -198.16495 -198.16495 -1.8131346 -2.3905881 -1.4965977 -1.552218 -198.16495 0 343500 -198.16496 -198.16496 0.0046512801 -0.00049457457 0.022233859 -0.0077854441 -198.16496 0 343600 -198.16496 -198.16496 -0.13685249 -0.028034377 -0.054993969 -0.32752912 -198.16496 0 343700 -198.16496 -198.16496 0.07150704 0.032105512 0.10692539 0.075490224 -198.16496 0 343800 -198.16496 -198.16496 0.0047849827 0.027001336 0.012457594 -0.025103982 -198.16496 0 343900 -198.16496 -198.16496 -0.0010335142 -0.0042518385 -0.001962858 0.0031141541 -198.16496 0 344000 -198.16496 -198.16496 0.00029963708 0.00022041913 0.00029576328 0.00038272882 -198.16496 0 344100 -198.16496 -198.16496 8.8645475e-05 0.0011497473 0.00052608563 -0.0014098965 -198.16496 0 344200 -198.16496 -198.16496 -2.0214293e-05 9.8782302e-06 -3.9317277e-05 -3.1203833e-05 -198.16496 0 344300 -198.16496 -198.16496 2.0449885e-06 1.1012759e-06 3.9802773e-06 1.0534121e-06 -198.16496 0 344376 -198.16496 -198.16496 -1.5037806e-08 2.9278381e-09 5.4972208e-09 -5.3538477e-08 -198.16496 0 Loop time of 35.7986 on 1 procs for 1087 steps with 116 atoms 97.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.164454349 -198.164955707 -198.164955707 Force two-norm initial, final = 0.349567 1.73381e-09 Force max component initial, final = 0.233802 3.5473e-10 Final line search alpha, max atom move = 0.5 1.77365e-10 Iterations, force evaluations = 1087 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.857 | 32.857 | 32.857 | 0.0 | 91.78 Neigh | 0.97809 | 0.97809 | 0.97809 | 0.0 | 2.73 Comm | 0.49 | 0.49 | 0.49 | 0.0 | 1.37 Output | 0.0011556 | 0.0011556 | 0.0011556 | 0.0 | 0.00 Modify | 0.022891 | 0.022891 | 0.022891 | 0.0 | 0.06 Other | | 1.45 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 89 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 : 344376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344376 -198.19409 -198.19409 -9.5670955 61.987213 -38.814089 -51.874411 -198.19409 0 344400 -198.19454 -198.19454 -4.2442531 -3.5598701 3.401196 -12.574085 -198.19454 0 344500 -198.19459 -198.19459 -0.57497991 -2.3144958 -1.0290107 1.6185668 -198.19459 0 344600 -198.19459 -198.19459 0.19355505 0.0083499242 0.087765256 0.48454996 -198.19459 0 344700 -198.19459 -198.19459 0.26465408 0.10349982 0.08131381 0.60914859 -198.19459 0 344800 -198.19459 -198.19459 0.16858773 0.16880002 0.17329237 0.16367079 -198.19459 0 344900 -198.19459 -198.19459 -0.0039024222 -0.0016922535 0.0028727527 -0.012887766 -198.19459 0 345000 -198.19459 -198.19459 -0.016135676 -0.021285922 0.021792172 -0.048913279 -198.19459 0 345100 -198.19459 -198.19459 0.0021254035 0.0015696862 0.0027218968 0.0020846275 -198.19459 0 345200 -198.19459 -198.19459 0.0023608697 0.014814328 0.0039770691 -0.011708788 -198.19459 0 345300 -198.19459 -198.19459 0.00023318615 0.00048591731 -0.00027501558 0.00048865673 -198.19459 0 345400 -198.19459 -198.19459 -1.2176312e-06 -2.0523359e-06 -1.1855482e-06 -4.1500962e-07 -198.19459 0 345500 -198.19459 -198.19459 5.1352928e-09 3.7187679e-09 7.1230093e-10 1.097481e-08 -198.19459 0 345538 -198.19459 -198.19459 1.4526604e-08 1.8015851e-08 1.8291353e-08 7.2726069e-09 -198.19459 0 Loop time of 37.3028 on 1 procs for 1162 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.194088698 -198.194593786 -198.194593786 Force two-norm initial, final = 0.367752 1.08863e-10 Force max component initial, final = 0.252575 7.45426e-11 Final line search alpha, max atom move = 1 7.45426e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.221 | 34.221 | 34.221 | 0.0 | 91.74 Neigh | 1.0399 | 1.0399 | 1.0399 | 0.0 | 2.79 Comm | 0.50904 | 0.50904 | 0.50904 | 0.0 | 1.36 Output | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.00 Modify | 0.0026677 | 0.0026677 | 0.0026677 | 0.0 | 0.01 Other | | 1.529 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 122 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 : 345538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345538 -198.21983 -198.21983 -8.2066043 61.627064 -42.805212 -43.441665 -198.21983 0 345600 -198.22021 -198.22021 -1.9147165 0.38838758 0.020317016 -6.1528542 -198.22021 0 345700 -198.22023 -198.22023 0.14017759 0.10402732 -0.42298704 0.73949249 -198.22023 0 345800 -198.22023 -198.22023 0.228382 0.083127437 0.019667219 0.58235134 -198.22023 0 345900 -198.22023 -198.22023 -0.39483745 -0.38623015 -0.40797458 -0.39030762 -198.22023 0 346000 -198.22023 -198.22023 0.050503154 0.10960537 0.08027708 -0.038372988 -198.22023 0 346100 -198.22023 -198.22023 0.011077277 0.021978615 0.019050017 -0.0077968014 -198.22023 0 346200 -198.22023 -198.22023 0.022215017 -0.024387783 0.070746785 0.020286047 -198.22023 0 346300 -198.22023 -198.22023 -0.0481664 -0.061884104 -0.037672572 -0.044942524 -198.22023 0 346400 -198.22023 -198.22023 0.0038694928 0.0035364149 0.0089642144 -0.00089215096 -198.22023 0 346500 -198.22023 -198.22023 0.0015619362 0.016839398 -0.0051842124 -0.006969377 -198.22023 0 346600 -198.22023 -198.22023 -0.000605171 -0.00058885134 -0.00064166132 -0.00058500035 -198.22023 0 346615 -198.22023 -198.22023 4.3466777e-05 5.7345861e-05 1.8401294e-05 5.4653178e-05 -198.22023 0 Loop time of 34.696 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.219827463 -198.220230309 -198.220230309 Force two-norm initial, final = 0.355131 8.23993e-07 Force max component initial, final = 0.251086 2.33537e-07 Final line search alpha, max atom move = 0.5 1.16768e-07 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.759 | 31.759 | 31.759 | 0.0 | 91.54 Neigh | 0.99533 | 0.99533 | 0.99533 | 0.0 | 2.87 Comm | 0.46289 | 0.46289 | 0.46289 | 0.0 | 1.33 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.022818 | 0.022818 | 0.022818 | 0.0 | 0.07 Other | | 1.455 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 129 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 : 346615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346615 -198.23786 -198.23786 -7.7015948 57.053062 -45.075929 -35.081917 -198.23786 0 346700 -198.23809 -198.23809 1.1151799 2.0093538 -0.45805982 1.7942457 -198.23809 0 346800 -198.23811 -198.23811 0.17309312 1.4712164 0.16038352 -1.1123205 -198.23811 0 346900 -198.23811 -198.23811 -0.060344724 0.05252607 -0.035900561 -0.19765968 -198.23811 0 347000 -198.23811 -198.23811 -0.20005414 0.022931339 -0.25117387 -0.37191989 -198.23811 0 347100 -198.23811 -198.23811 0.10252815 0.14148809 0.14793583 0.018160532 -198.23811 0 347200 -198.23811 -198.23811 -0.026592408 -0.035345577 -0.017815903 -0.026615746 -198.23811 0 347300 -198.23811 -198.23811 0.0064793297 0.0026561468 0.0058557045 0.010926138 -198.23811 0 347400 -198.23811 -198.23811 0.0035418806 0.0030785572 0.0033060863 0.0042409983 -198.23811 0 347435 -198.23811 -198.23811 -1.3909154e-05 -4.346576e-06 -6.7101238e-06 -3.0670761e-05 -198.23811 0 Loop time of 26.6673 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.237857394 -198.238109366 -198.238109366 Force two-norm initial, final = 0.329935 1.67331e-07 Force max component initial, final = 0.232433 1.24961e-07 Final line search alpha, max atom move = 1 1.24961e-07 Iterations, force evaluations = 820 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.842 | 23.842 | 23.842 | 0.0 | 89.41 Neigh | 1.098 | 1.098 | 1.098 | 0.0 | 4.12 Comm | 0.52127 | 0.52127 | 0.52127 | 0.0 | 1.95 Output | 0.020702 | 0.020702 | 0.020702 | 0.0 | 0.08 Modify | 0.0018487 | 0.0018487 | 0.0018487 | 0.0 | 0.01 Other | | 1.183 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 128 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 : 347435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347435 -198.24448 -198.24448 -1.2001844 51.61271 -44.598938 -10.614326 -198.24448 0 347500 -198.24457 -198.24457 -0.58116742 -0.15696996 -0.2177324 -1.3687999 -198.24457 0 347600 -198.24457 -198.24457 -0.47195309 -0.14501499 -0.15911495 -1.1117293 -198.24457 0 347700 -198.24457 -198.24457 -0.21145527 -0.084131388 -0.087482457 -0.46275197 -198.24457 0 347800 -198.24457 -198.24457 0.032320298 -0.040015442 -0.039265717 0.17624205 -198.24457 0 347900 -198.24457 -198.24457 0.15458684 0.072900959 0.067450637 0.32340892 -198.24457 0 348000 -198.24457 -198.24457 0.16859987 0.085730679 0.085105004 0.33496394 -198.24457 0 348100 -198.24457 -198.24457 0.16151435 0.084873844 0.095797513 0.30387171 -198.24457 0 348200 -198.24457 -198.24457 -0.0055144096 -0.02148837 -0.021111548 0.02605669 -198.24457 0 348300 -198.24457 -198.24457 0.00283485 -0.0013784918 -0.0013461576 0.011229199 -198.24457 0 348400 -198.24457 -198.24457 -0.00030161609 -0.040373785 -0.03938897 0.078857908 -198.24457 0 348481 -198.24457 -198.24457 0.0011695048 -0.0020503517 -0.00011122549 0.0056700915 -198.24457 0 Loop time of 33.8246 on 1 procs for 1046 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 = -198.244483692 -198.244574263 -198.244574263 Force two-norm initial, final = 0.281431 3.40387e-05 Force max component initial, final = 0.210256 2.30992e-05 Final line search alpha, max atom move = 1 2.30992e-05 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.895 | 31.895 | 31.895 | 0.0 | 94.30 Neigh | 0.18905 | 0.18905 | 0.18905 | 0.0 | 0.56 Comm | 0.47096 | 0.47096 | 0.47096 | 0.0 | 1.39 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.0024073 | 0.0024073 | 0.0024073 | 0.0 | 0.01 Other | | 1.266 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348481 -198.23674 -198.23674 2.6674264 39.027539 -42.80105 11.77579 -198.23674 0 348500 -198.23682 -198.23682 0.23012517 0.2878712 0.14581522 0.25668908 -198.23682 0 348600 -198.23682 -198.23682 -0.1885544 -0.094935576 -0.095990902 -0.37473673 -198.23682 0 348700 -198.23682 -198.23682 -0.14713991 -0.089186972 -0.089237425 -0.26299535 -198.23682 0 348800 -198.23682 -198.23682 -0.04021028 0.018119804 0.01688573 -0.15563637 -198.23682 0 348900 -198.23682 -198.23682 -0.10931765 0.0072781121 -0.13030348 -0.20492759 -198.23682 0 349000 -198.23682 -198.23682 -0.088726311 -0.041156529 -0.06746165 -0.15756075 -198.23682 0 349054 -198.23682 -198.23682 0.0011347206 0.0085746415 0.0034290693 -0.0085995491 -198.23682 0 Loop time of 18.847 on 1 procs for 573 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 = -198.236741688 -198.236822618 -198.236822618 Force two-norm initial, final = 0.241104 5.45582e-05 Force max component initial, final = 0.174359 3.50326e-05 Final line search alpha, max atom move = 1 3.50326e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.684 | 17.684 | 17.684 | 0.0 | 93.83 Neigh | 0.24751 | 0.24751 | 0.24751 | 0.0 | 1.31 Comm | 0.14214 | 0.14214 | 0.14214 | 0.0 | 0.75 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0013516 | 0.0013516 | 0.0013516 | 0.0 | 0.01 Other | | 0.7714 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 16 Dangerous builds = 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 : 349054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349054 -198.21313 -198.21313 7.5363883 21.857529 -40.388554 41.14019 -198.21313 0 349100 -198.21342 -198.21342 2.1862971 -0.070094547 3.1934129 3.4355731 -198.21342 0 349200 -198.21344 -198.21344 2.4745703 2.9917311 4.1059094 0.32607039 -198.21344 0 349300 -198.21344 -198.21344 0.56166233 0.9276974 0.88103284 -0.12374326 -198.21344 0 349400 -198.21344 -198.21344 0.21870725 0.35592388 0.37569165 -0.07549377 -198.21344 0 349500 -198.21344 -198.21344 -0.063026355 -0.1912957 -0.18977758 0.19199421 -198.21344 0 349600 -198.21344 -198.21344 -0.11260183 -0.28230524 -0.18426972 0.12876948 -198.21344 0 349700 -198.21344 -198.21344 -0.020174996 -0.038132954 -0.013112909 -0.0092791259 -198.21344 0 349800 -198.21344 -198.21344 -0.032579133 -0.029971176 -0.040518352 -0.027247871 -198.21344 0 349900 -198.21344 -198.21344 -0.0034035833 -0.024409372 0.0083270141 0.0058716082 -198.21344 0 350000 -198.21344 -198.21344 -9.4961581e-05 -7.3192288e-05 -0.00014543306 -6.6259392e-05 -198.21344 0 350100 -198.21344 -198.21344 -3.1867574e-07 -5.3434589e-07 -2.7123802e-07 -1.5044329e-07 -198.21344 0 350200 -198.21344 -198.21344 -1.7283693e-09 -4.1611034e-09 -1.9060304e-09 8.8202595e-10 -198.21344 0 350300 -198.21344 -198.21344 8.5883626e-10 4.2979159e-10 4.1272798e-10 1.7339892e-09 -198.21344 0 350326 -198.21344 -198.21344 1.442051e-10 9.873423e-10 -1.6112482e-09 1.0565212e-09 -198.21344 0 Loop time of 43.073 on 1 procs for 1272 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 = -198.213132499 -198.213443081 -198.213443081 Force two-norm initial, final = 0.253529 1.14084e-11 Force max component initial, final = 0.167613 6.56645e-12 Final line search alpha, max atom move = 1 6.56645e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.37 | 39.37 | 39.37 | 0.0 | 91.40 Neigh | 1.4501 | 1.4501 | 1.4501 | 0.0 | 3.37 Comm | 0.57645 | 0.57645 | 0.57645 | 0.0 | 1.34 Output | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.00 Modify | 0.0029101 | 0.0029101 | 0.0029101 | 0.0 | 0.01 Other | | 1.673 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 162 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350326 -198.1738 -198.1738 15.033297 6.6757736 -34.94699 73.371106 -198.1738 0 350400 -198.17457 -198.17457 -5.126227 -7.2714667 5.2647716 -13.371986 -198.17457 0 350500 -198.17462 -198.17462 -0.1993711 -0.035153134 -0.16897792 -0.39398224 -198.17462 0 350600 -198.17462 -198.17462 -0.26021571 -0.11882385 -0.11919014 -0.54263314 -198.17462 0 350700 -198.17462 -198.17462 -0.047053198 -0.056528603 -0.046802973 -0.037828018 -198.17462 0 350800 -198.17462 -198.17462 -0.005014242 -0.0013692963 -0.021909316 0.008235886 -198.17462 0 350900 -198.17462 -198.17462 0.0032235673 0.013099079 0.0083081046 -0.011736482 -198.17462 0 351000 -198.17462 -198.17462 0.0037643002 0.004536213 0.014875891 -0.0081192034 -198.17462 0 351100 -198.17462 -198.17462 -0.016572295 -0.019294072 -0.019145961 -0.011276852 -198.17462 0 351165 -198.17462 -198.17462 1.8033838e-05 -7.3278201e-06 2.2269725e-05 3.9159609e-05 -198.17462 0 Loop time of 28.7727 on 1 procs for 839 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.173796501 -198.174624962 -198.174624962 Force two-norm initial, final = 0.337167 5.54216e-07 Force max component initial, final = 0.298947 1.59529e-07 Final line search alpha, max atom move = 0.5 7.97644e-08 Iterations, force evaluations = 839 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.828 | 25.828 | 25.828 | 0.0 | 89.77 Neigh | 1.2818 | 1.2818 | 1.2818 | 0.0 | 4.46 Comm | 0.60205 | 0.60205 | 0.60205 | 0.0 | 2.09 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.018271 | 0.018271 | 0.018271 | 0.0 | 0.06 Other | | 1.042 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 148 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 : 351165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351165 -198.1208 -198.1208 17.946328 -10.65167 -30.19979 94.690444 -198.1208 0 351200 -198.12211 -198.12211 -1.294867 -12.188206 5.3566822 2.9469231 -198.12211 0 351300 -198.12223 -198.12223 -0.44730951 2.2829623 -1.2293357 -2.3955551 -198.12223 0 351400 -198.12225 -198.12225 0.329483 0.19063813 0.022459569 0.77535131 -198.12225 0 351500 -198.12226 -198.12226 0.25798139 0.59579458 -0.19752408 0.37567367 -198.12226 0 351600 -198.12226 -198.12226 -0.051476251 -0.010820399 -0.11395155 -0.029656807 -198.12226 0 351700 -198.12226 -198.12226 -0.11059608 -0.12985766 -0.10983525 -0.092095322 -198.12226 0 351800 -198.12226 -198.12226 0.018770259 0.019889469 0.041406294 -0.0049849871 -198.12226 0 351900 -198.12226 -198.12226 0.0025127072 0.0045398293 -0.00092826576 0.0039265581 -198.12226 0 352000 -198.12226 -198.12226 -0.0047777587 -0.0090713158 0.004417769 -0.0096797294 -198.12226 0 352100 -198.12226 -198.12226 -0.0011549433 -0.0010118709 0.0012891577 -0.0037421166 -198.12226 0 352200 -198.12226 -198.12226 -0.00039180663 -5.8694365e-05 -0.00038005083 -0.00073667471 -198.12226 0 352300 -198.12226 -198.12226 0.0020418158 0.0028776523 0.0031079906 0.00013980439 -198.12226 0 352400 -198.12226 -198.12226 -0.00011611912 -0.0002597141 -0.00024668366 0.00015804039 -198.12226 0 352500 -198.12226 -198.12226 -7.3965723e-05 0.00024795924 0.00028888473 -0.00075874114 -198.12226 0 352600 -198.12226 -198.12226 9.8353404e-06 1.6405544e-05 4.0017848e-06 9.098692e-06 -198.12226 0 352700 -198.12226 -198.12226 -2.2378277e-07 -3.4585947e-07 -9.716745e-07 6.4618566e-07 -198.12226 0 352800 -198.12226 -198.12226 1.3835463e-07 1.430592e-07 1.6155045e-07 1.1045422e-07 -198.12226 0 352900 -198.12226 -198.12226 -6.8950406e-08 8.4915876e-08 -3.5458713e-08 -2.5630838e-07 -198.12226 0 352947 -198.12226 -198.12226 2.1751671e-09 7.6669016e-09 3.4027357e-09 -4.544136e-09 -198.12226 0 Loop time of 60.3323 on 1 procs for 1782 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 = -198.120804689 -198.12225565 -198.12225565 Force two-norm initial, final = 0.414668 8.23804e-11 Force max component initial, final = 0.385862 3.12509e-11 Final line search alpha, max atom move = 1 3.12509e-11 Iterations, force evaluations = 1782 3562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.334 | 55.334 | 55.334 | 0.0 | 91.72 Neigh | 1.9023 | 1.9023 | 1.9023 | 0.0 | 3.15 Comm | 0.83165 | 0.83165 | 0.83165 | 0.0 | 1.38 Output | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.00 Modify | 0.024801 | 0.024801 | 0.024801 | 0.0 | 0.04 Other | | 2.239 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 234 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352947 -198.05745 -198.05745 21.413733 -27.51243 -25.123808 116.87744 -198.05745 0 353000 -198.05941 -198.05941 -2.7968014 -4.5570437 -5.5596219 1.7262616 -198.05941 0 353100 -198.0595 -198.0595 0.027885935 0.42659351 0.037897127 -0.38083283 -198.0595 0 353200 -198.05953 -198.05953 -0.27463753 0.24830277 -0.54202713 -0.53018823 -198.05953 0 353300 -198.05953 -198.05953 -0.24923747 0.2447403 0.0048421311 -0.99729485 -198.05953 0 353400 -198.05953 -198.05953 -0.10915044 -0.088303284 -0.090022709 -0.14912534 -198.05953 0 353500 -198.05953 -198.05953 -0.33052084 -0.48586579 -0.12896049 -0.37673624 -198.05953 0 353600 -198.05953 -198.05953 -0.1555487 -0.15541015 -0.098835226 -0.21240072 -198.05953 0 353700 -198.05953 -198.05953 0.0029259139 0.0036383957 0.0043641454 0.00077520071 -198.05953 0 353800 -198.05953 -198.05953 -0.0014541057 -0.0019241109 -0.0015685003 -0.0008697058 -198.05953 0 353900 -198.05953 -198.05953 0.00013266295 0.00021622362 0.00024365302 -6.1887802e-05 -198.05953 0 353901 -198.05953 -198.05953 0.00013266295 0.00021622362 0.00024365302 -6.1887802e-05 -198.05953 0 Loop time of 32.4803 on 1 procs for 954 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.057447355 -198.059527746 -198.059527746 Force two-norm initial, final = 0.5087 4.04251e-06 Force max component initial, final = 0.476356 9.93303e-07 Final line search alpha, max atom move = 0.5 4.96652e-07 Iterations, force evaluations = 954 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.315 | 29.315 | 29.315 | 0.0 | 90.26 Neigh | 1.4052 | 1.4052 | 1.4052 | 0.0 | 4.33 Comm | 0.49008 | 0.49008 | 0.49008 | 0.0 | 1.51 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.022526 | 0.022526 | 0.022526 | 0.0 | 0.07 Other | | 1.247 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 155 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 : 353901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353901 -197.98773 -197.98773 25.160914 -37.594305 -19.614808 132.69186 -197.98773 0 354000 -197.9902 -197.9902 -2.6947509 -2.4899086 -2.7264495 -2.8678947 -197.9902 0 354100 -197.99025 -197.99025 -2.6842781 -7.1094457 -3.8159507 2.8725622 -197.99025 0 354200 -197.99027 -197.99027 0.27570196 0.11070298 0.44636671 0.2700362 -197.99027 0 354300 -197.99028 -197.99028 0.051561542 0.011832239 0.54398277 -0.40113038 -197.99028 0 354400 -197.99028 -197.99028 0.073086104 0.48457108 0.2871322 -0.55244496 -197.99028 0 354500 -197.99028 -197.99028 -0.069434389 0.24688733 -0.36041035 -0.09478015 -197.99028 0 354600 -197.99028 -197.99028 0.072832409 0.01553574 0.058911729 0.14404976 -197.99028 0 354700 -197.99028 -197.99028 0.16547633 0.076951378 0.094627317 0.32485028 -197.99028 0 354800 -197.99028 -197.99028 0.043941691 0.1200783 0.12187804 -0.11013127 -197.99028 0 354900 -197.99028 -197.99028 0.03550326 0.1308895 0.13403434 -0.15841406 -197.99028 0 355000 -197.99028 -197.99028 0.032574407 0.03044473 0.044619999 0.022658493 -197.99028 0 355100 -197.99028 -197.99028 0.021938711 0.0034547914 0.0035434718 0.058817871 -197.99028 0 355200 -197.99028 -197.99028 0.061625378 0.017597779 0.017078424 0.15019993 -197.99028 0 355300 -197.99028 -197.99028 0.0140955 0.0025791936 0.0020878322 0.037619473 -197.99028 0 355400 -197.99028 -197.99028 0.0040324333 0.0016103093 0.0012026721 0.0092843185 -197.99028 0 355500 -197.99028 -197.99028 -0.030808752 -0.015829399 -0.019406554 -0.057190302 -197.99028 0 355600 -197.99028 -197.99028 0.004961203 0.0068998788 0.0062451437 0.0017385865 -197.99028 0 355700 -197.99028 -197.99028 -0.00029545009 0.022578208 -0.021414557 -0.0020500013 -197.99028 0 355800 -197.99028 -197.99028 -0.0019941179 -0.0024078133 -0.0034416774 -0.00013286291 -197.99028 0 355900 -197.99028 -197.99028 -0.010219622 -0.033174166 -0.021783175 0.024298476 -197.99028 0 356000 -197.99028 -197.99028 -2.1094141e-05 -1.3610833e-05 -9.0428979e-06 -4.062869e-05 -197.99028 0 356011 -197.99028 -197.99028 7.2547978e-08 -8.4001486e-08 1.2844593e-07 1.7319949e-07 -197.99028 0 Loop time of 71.4534 on 1 procs for 2110 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.987726428 -197.99028015 -197.99028015 Force two-norm initial, final = 0.577413 1.03942e-07 Force max component initial, final = 0.540917 2.1894e-08 Final line search alpha, max atom move = 0.5 1.0947e-08 Iterations, force evaluations = 2110 4219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.933 | 65.933 | 65.933 | 0.0 | 92.27 Neigh | 1.8215 | 1.8215 | 1.8215 | 0.0 | 2.55 Comm | 1.0369 | 1.0369 | 1.0369 | 0.0 | 1.45 Output | 0.017246 | 0.017246 | 0.017246 | 0.0 | 0.02 Modify | 0.045992 | 0.045992 | 0.045992 | 0.0 | 0.06 Other | | 2.598 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 241 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356011 -197.91581 -197.91581 25.695676 -48.537176 -14.169411 139.79362 -197.91581 0 356100 -197.91848 -197.91848 -0.45403324 -0.44845662 -1.7685149 0.85487177 -197.91848 0 356200 -197.91853 -197.91853 0.98386743 0.79264567 1.2036884 0.95526821 -197.91853 0 356300 -197.91854 -197.91854 1.0445448 2.1063533 0.32457718 0.70270404 -197.91854 0 356400 -197.91854 -197.91854 0.16641023 0.13675025 0.084258071 0.27822238 -197.91854 0 356500 -197.91854 -197.91854 0.1308573 0.088542935 0.072180768 0.23184819 -197.91854 0 356600 -197.91854 -197.91854 0.1060992 0.04553149 0.057964219 0.21480189 -197.91854 0 356700 -197.91854 -197.91854 0.03915748 0.036004953 0.036965409 0.044502077 -197.91854 0 356800 -197.91854 -197.91854 -0.092652092 -0.066689451 -0.062569418 -0.14869741 -197.91854 0 356900 -197.91854 -197.91854 -0.054598356 -0.04265205 -0.04369233 -0.077450688 -197.91854 0 357000 -197.91854 -197.91854 -0.021593614 -0.014682326 -0.017280563 -0.032817953 -197.91854 0 357100 -197.91854 -197.91854 0.0023616987 0.0029837734 0.0025909706 0.0015103521 -197.91854 0 357200 -197.91854 -197.91854 -0.0024206866 -0.0042057193 -0.00050874248 -0.002547598 -197.91854 0 357300 -197.91854 -197.91854 -0.001004861 0.0016193433 -0.0040139734 -0.0006199529 -197.91854 0 357400 -197.91854 -197.91854 0.0015889402 0.0040101352 -0.0017194945 0.0024761797 -197.91854 0 357424 -197.91854 -197.91854 1.808273e-07 -8.9798428e-05 -3.37841e-05 0.00012412501 -197.91854 0 Loop time of 47.8779 on 1 procs for 1413 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.915813119 -197.918540705 -197.918540705 Force two-norm initial, final = 0.615777 8.9675e-07 Force max component initial, final = 0.569914 5.05912e-07 Final line search alpha, max atom move = 0.5 2.52956e-07 Iterations, force evaluations = 1413 2825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.784 | 43.784 | 43.784 | 0.0 | 91.45 Neigh | 1.4669 | 1.4669 | 1.4669 | 0.0 | 3.06 Comm | 0.76183 | 0.76183 | 0.76183 | 0.0 | 1.59 Output | 0.017123 | 0.017123 | 0.017123 | 0.0 | 0.04 Modify | 0.023684 | 0.023684 | 0.023684 | 0.0 | 0.05 Other | | 1.825 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 162 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 357424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357424 -197.84531 -197.84531 24.677494 -53.076352 -11.291945 138.40078 -197.84531 0 357500 -197.84784 -197.84784 3.8872018 1.1733058 7.4653676 3.022932 -197.84784 0 357600 -197.84791 -197.84791 1.8007928 0.96200103 0.11271999 4.3276573 -197.84791 0 357700 -197.84794 -197.84794 -2.0091126 -0.87072911 -1.9212323 -3.2353765 -197.84794 0 357800 -197.84794 -197.84794 0.14400278 0.2705487 0.15350751 0.0079521139 -197.84794 0 357900 -197.84794 -197.84794 0.14882132 0.26847537 0.35187867 -0.17389009 -197.84794 0 358000 -197.84794 -197.84794 0.11683766 0.28499945 0.25776076 -0.19224722 -197.84794 0 358100 -197.84794 -197.84794 0.075440636 0.16970176 0.15391393 -0.097293782 -197.84794 0 358200 -197.84794 -197.84794 0.01411635 0.015504322 0.023078253 0.0037664751 -197.84794 0 358300 -197.84794 -197.84794 0.027609913 0.017132088 0.048346482 0.01735117 -197.84794 0 358400 -197.84794 -197.84794 -0.0024658936 -0.033837234 -0.0053906245 0.031830178 -197.84794 0 358500 -197.84794 -197.84794 -0.0004287022 0.0015515093 -0.0014112369 -0.001426379 -197.84794 0 358600 -197.84794 -197.84794 0.0003038608 0.000769331 0.0001637363 -2.1484904e-05 -197.84794 0 358700 -197.84794 -197.84794 2.0301602e-06 2.0405374e-06 2.033065e-06 2.0168782e-06 -197.84794 0 358800 -197.84794 -197.84794 -5.4562747e-08 -2.8915894e-07 -5.4372514e-08 1.7984322e-07 -197.84794 0 358900 -197.84794 -197.84794 -3.7784351e-09 3.1681957e-09 -4.2798712e-09 -1.022363e-08 -197.84794 0 358931 -197.84794 -197.84794 6.0877535e-09 1.4510171e-08 2.6815155e-09 1.0715737e-09 -197.84794 0 Loop time of 52.4792 on 1 procs for 1507 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 = -197.845312426 -197.847939184 -197.847939184 Force two-norm initial, final = 0.615709 6.05983e-11 Force max component initial, final = 0.564368 5.92005e-11 Final line search alpha, max atom move = 1 5.92005e-11 Iterations, force evaluations = 1507 3014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.753 | 46.753 | 46.753 | 0.0 | 89.09 Neigh | 2.63 | 2.63 | 2.63 | 0.0 | 5.01 Comm | 1.0125 | 1.0125 | 1.0125 | 0.0 | 1.93 Output | 0.021063 | 0.021063 | 0.021063 | 0.0 | 0.04 Modify | 0.044634 | 0.044634 | 0.044634 | 0.0 | 0.09 Other | | 2.018 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 280 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 358931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358931 -197.77909 -197.77909 22.15663 -54.746187 -9.087273 130.30335 -197.77909 0 359000 -197.78122 -197.78122 -4.7224515 -3.6601863 -7.3680069 -3.1391613 -197.78122 0 359100 -197.78135 -197.78135 -4.6927328 -5.3651804 -5.1355271 -3.5774908 -197.78135 0 359200 -197.78138 -197.78138 0.7883479 -0.70562722 0.45887393 2.611797 -197.78138 0 359300 -197.78139 -197.78139 0.14952962 0.10250723 0.32993235 0.01614928 -197.78139 0 359400 -197.78139 -197.78139 -0.24762457 -0.12453447 -0.11268968 -0.50564956 -197.78139 0 359500 -197.78139 -197.78139 -0.1228034 -0.066480516 -0.062758958 -0.23917073 -197.78139 0 359600 -197.78139 -197.78139 -0.14027587 -0.076406891 -0.089131127 -0.25528959 -197.78139 0 359700 -197.78139 -197.78139 -0.0092361996 -0.012371307 -0.0096734075 -0.005663884 -197.78139 0 359800 -197.78139 -197.78139 -0.012766974 -0.013566814 0.00430431 -0.029038419 -197.78139 0 359900 -197.78139 -197.78139 0.00019451816 -0.0077190539 0.0079894082 0.00031320013 -197.78139 0 360000 -197.78139 -197.78139 2.1580692e-05 -1.3487577e-05 4.8069648e-05 3.0160006e-05 -197.78139 0 360040 -197.78139 -197.78139 0.0010971437 0.00059065386 0.00068699454 0.0020137827 -197.78139 0 Loop time of 40.1088 on 1 procs for 1109 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 = -197.779088821 -197.781392523 -197.781392523 Force two-norm initial, final = 0.586535 9.02831e-06 Force max component initial, final = 0.531481 8.21218e-06 Final line search alpha, max atom move = 1 8.21218e-06 Iterations, force evaluations = 1109 2217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.758 | 34.758 | 34.758 | 0.0 | 86.66 Neigh | 2.8146 | 2.8146 | 2.8146 | 0.0 | 7.02 Comm | 0.90456 | 0.90456 | 0.90456 | 0.0 | 2.26 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.040167 | 0.040167 | 0.040167 | 0.0 | 0.10 Other | | 1.591 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 362 Dangerous builds = 289 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360040 -197.71952 -197.71952 21.760018 -49.915628 -4.4941308 119.68981 -197.71952 0 360100 -197.72133 -197.72133 0.52836031 1.8816154 1.3812531 -1.6777876 -197.72133 0 360200 -197.72138 -197.72138 1.345257 2.1075443 2.5584738 -0.63024721 -197.72138 0 360300 -197.7214 -197.7214 0.88776945 0.32582395 1.7486084 0.58887604 -197.7214 0 360400 -197.7214 -197.7214 -0.065333476 -0.10541961 0.097465898 -0.18804672 -197.7214 0 360500 -197.7214 -197.7214 0.096851752 0.084156183 0.082326243 0.12407283 -197.7214 0 360600 -197.72141 -197.72141 -0.0067910128 0.021802636 0.0080694344 -0.050245109 -197.72141 0 360700 -197.72141 -197.72141 0.0017347701 0.0013199832 -0.0025743904 0.0064587176 -197.72141 0 360800 -197.72141 -197.72141 0.0057571663 -0.015076196 0.031278046 0.001069649 -197.72141 0 360900 -197.72141 -197.72141 -0.00016954151 0.0016077496 -0.0011723103 -0.0009440638 -197.72141 0 361000 -197.72141 -197.72141 0.00077482624 -0.0034636283 0.0037940875 0.0019940195 -197.72141 0 361100 -197.72141 -197.72141 -0.00063745066 -0.0057562919 -0.0040825525 0.0079264924 -197.72141 0 361200 -197.72141 -197.72141 1.7527599e-05 1.0798004e-05 2.001068e-05 2.1774111e-05 -197.72141 0 361300 -197.72141 -197.72141 3.5622384e-06 9.1073529e-06 9.4465231e-06 -7.8671607e-06 -197.72141 0 361400 -197.72141 -197.72141 1.1501683e-07 1.7063065e-07 1.4760029e-07 2.6819537e-08 -197.72141 0 361500 -197.72141 -197.72141 2.077845e-08 9.515893e-09 3.2134631e-08 2.0684825e-08 -197.72141 0 361600 -197.72141 -197.72141 -1.5963023e-10 -6.2342032e-10 5.4658752e-10 -4.0205789e-10 -197.72141 0 361625 -197.72141 -197.72141 2.9223287e-10 6.3353206e-10 -2.5031279e-11 2.6819783e-10 -197.72141 0 Loop time of 54.3919 on 1 procs for 1585 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 = -197.719522298 -197.721405138 -197.721405138 Force two-norm initial, final = 0.537284 2.97752e-12 Force max component initial, final = 0.488304 2.58584e-12 Final line search alpha, max atom move = 1 2.58584e-12 Iterations, force evaluations = 1585 3169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.629 | 49.629 | 49.629 | 0.0 | 91.24 Neigh | 1.8639 | 1.8639 | 1.8639 | 0.0 | 3.43 Comm | 0.90592 | 0.90592 | 0.90592 | 0.0 | 1.67 Output | 0.00078225 | 0.00078225 | 0.00078225 | 0.0 | 0.00 Modify | 0.0041158 | 0.0041158 | 0.0041158 | 0.0 | 0.01 Other | | 1.988 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 210 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361625 -197.66855 -197.66855 17.802086 -44.573097 -4.7259584 102.70531 -197.66855 0 361700 -197.66989 -197.66989 0.84761771 -1.1493013 -0.68020537 4.3723598 -197.66989 0 361800 -197.66992 -197.66992 -0.45354237 0.13920167 -0.11539251 -1.3844363 -197.66992 0 361900 -197.66993 -197.66993 -0.17833296 -0.20663906 -0.2026764 -0.12568343 -197.66993 0 362000 -197.66993 -197.66993 0.18729003 0.20409201 0.10585029 0.25192778 -197.66993 0 362100 -197.66993 -197.66993 -0.017720781 0.090687378 0.065081148 -0.20893087 -197.66993 0 362200 -197.66993 -197.66993 0.0081511848 0.015739173 0.012258628 -0.0035442461 -197.66993 0 362300 -197.66993 -197.66993 -0.0023729064 -0.0019210958 -0.0077544148 0.0025567913 -197.66993 0 362390 -197.66993 -197.66993 -0.0018633941 0.00031133168 -0.001479113 -0.0044224009 -197.66993 0 Loop time of 27.1615 on 1 procs for 765 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.668549549 -197.669926372 -197.669926372 Force two-norm initial, final = 0.463983 2.55515e-05 Force max component initial, final = 0.419108 1.80441e-05 Final line search alpha, max atom move = 1 1.80441e-05 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.237 | 24.237 | 24.237 | 0.0 | 89.23 Neigh | 1.505 | 1.505 | 1.505 | 0.0 | 5.54 Comm | 0.42444 | 0.42444 | 0.42444 | 0.0 | 1.56 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0027227 | 0.0027227 | 0.0027227 | 0.0 | 0.01 Other | | 0.9923 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 176 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 : 362390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362390 -197.62747 -197.62747 13.819735 -38.691445 -2.4441141 82.594765 -197.62747 0 362400 -197.62816 -197.62816 -6.9942255 -19.027427 3.5229537 -5.4782036 -197.62816 0 362500 -197.62835 -197.62835 0.59200554 0.18773372 0.88150155 0.70678134 -197.62835 0 362600 -197.62835 -197.62835 0.46972325 0.66451516 0.61170654 0.13294804 -197.62835 0 362700 -197.62835 -197.62835 -0.049084914 -0.029568108 -0.031552687 -0.086133947 -197.62835 0 362800 -197.62835 -197.62835 -0.0049985377 -0.0045835718 -0.001307374 -0.0091046674 -197.62835 0 362900 -197.62835 -197.62835 -0.0024500265 0.0012910051 -0.0023983283 -0.0062427562 -197.62835 0 363000 -197.62835 -197.62835 -0.0013838853 -0.0039785046 -0.0004557875 0.00028263632 -197.62835 0 363100 -197.62835 -197.62835 -0.0076492694 -0.0013286041 -0.0050071535 -0.016612051 -197.62835 0 363200 -197.62835 -197.62835 -0.00010634036 7.0653621e-05 -0.00010406961 -0.00028560508 -197.62835 0 363300 -197.62835 -197.62835 -2.9777323e-06 9.5358523e-07 4.7251945e-06 -1.4611977e-05 -197.62835 0 363400 -197.62835 -197.62835 -2.0401774e-07 8.5488358e-07 -8.3462823e-07 -6.3230857e-07 -197.62835 0 363423 -197.62835 -197.62835 3.5952646e-07 2.7528436e-07 9.9882564e-08 7.0341245e-07 -197.62835 0 Loop time of 34.8526 on 1 procs for 1033 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 = -197.627466342 -197.628354993 -197.628354993 Force two-norm initial, final = 0.377718 3.15662e-09 Force max component initial, final = 0.33711 2.87068e-09 Final line search alpha, max atom move = 1 2.87068e-09 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.431 | 32.431 | 32.431 | 0.0 | 93.05 Neigh | 0.56025 | 0.56025 | 0.56025 | 0.0 | 1.61 Comm | 0.57576 | 0.57576 | 0.57576 | 0.0 | 1.65 Output | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.00 Modify | 0.018967 | 0.018967 | 0.018967 | 0.0 | 0.05 Other | | 1.266 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 71 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363423 -197.59735 -197.59735 11.119703 -26.651809 -1.2984441 61.309361 -197.59735 0 363500 -197.5978 -197.5978 1.7436936 1.6698356 0.63260596 2.9286394 -197.5978 0 363600 -197.59782 -197.59782 1.569643 0.34772954 0.4633417 3.8978578 -197.59782 0 363700 -197.59783 -197.59783 1.0626102 -0.068662228 0.1432386 3.1132541 -197.59783 0 363800 -197.59784 -197.59784 -0.86268543 -0.94546618 -1.582553 -0.060037106 -197.59784 0 363900 -197.59784 -197.59784 -0.26462464 -0.1981925 -0.13896118 -0.45672023 -197.59784 0 364000 -197.59784 -197.59784 -0.25288439 -0.2051948 -0.24797581 -0.30548257 -197.59784 0 364100 -197.59784 -197.59784 -0.1805353 -0.31138155 -0.087282515 -0.14294183 -197.59784 0 364200 -197.59784 -197.59784 -0.0056944381 0.0041673227 -0.0099406827 -0.011309954 -197.59784 0 364300 -197.59784 -197.59784 0.0037388438 0.0095455636 0.0017514466 -8.0478885e-05 -197.59784 0 364400 -197.59784 -197.59784 -0.00026984389 0.00042035205 -0.00090563504 -0.00032424869 -197.59784 0 364500 -197.59784 -197.59784 -0.00014877737 0.00061417377 0.00042442662 -0.0014849325 -197.59784 0 364600 -197.59784 -197.59784 -5.1522639e-08 1.590453e-05 -1.6177153e-05 1.1805477e-07 -197.59784 0 364620 -197.59784 -197.59784 -1.9288135e-09 -3.8910626e-08 -1.6592119e-08 4.9716304e-08 -197.59784 0 Loop time of 43.5726 on 1 procs for 1197 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.597352626 -197.597837361 -197.597837361 Force two-norm initial, final = 0.276902 4.85085e-09 Force max component initial, final = 0.250274 1.25137e-09 Final line search alpha, max atom move = 0.5 6.25684e-10 Iterations, force evaluations = 1197 2394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.423 | 37.423 | 37.423 | 0.0 | 85.89 Neigh | 3.5529 | 3.5529 | 3.5529 | 0.0 | 8.15 Comm | 0.64267 | 0.64267 | 0.64267 | 0.0 | 1.47 Output | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.00 Modify | 0.043908 | 0.043908 | 0.043908 | 0.0 | 0.10 Other | | 1.91 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 406 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364620 -197.57885 -197.57885 7.4073195 -16.10881 0.14968174 38.181087 -197.57885 0 364700 -197.57903 -197.57903 -1.8840358 -2.6739658 0.45629004 -3.4344317 -197.57903 0 364800 -197.57904 -197.57904 0.61252188 1.0269166 1.3042703 -0.49362124 -197.57904 0 364900 -197.57904 -197.57904 0.045937725 0.13887251 0.10710993 -0.10816927 -197.57904 0 365000 -197.57904 -197.57904 0.028685847 -0.031839595 -0.02388145 0.14177859 -197.57904 0 365100 -197.57904 -197.57904 -0.0089054873 -0.076085761 -0.069182725 0.11855202 -197.57904 0 365200 -197.57904 -197.57904 -0.09904369 -0.038464247 -0.15890483 -0.099761995 -197.57904 0 365300 -197.57904 -197.57904 -0.00050583135 0.0006714292 0.002333836 -0.0045227593 -197.57904 0 365400 -197.57904 -197.57904 0.0026205835 -0.0011681776 0.002061786 0.006968142 -197.57904 0 365500 -197.57904 -197.57904 -0.00032069857 -0.00067499749 -0.00038923785 0.00010213964 -197.57904 0 365600 -197.57904 -197.57904 -5.0607046e-05 -8.1362811e-06 0.00013565497 -0.00027933983 -197.57904 0 365678 -197.57904 -197.57904 -6.2848738e-06 -2.6016954e-06 1.5370801e-07 -1.6406634e-05 -197.57904 0 Loop time of 35.2774 on 1 procs for 1058 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 = -197.578849143 -197.579040002 -197.579040002 Force two-norm initial, final = 0.171661 2.87855e-07 Force max component initial, final = 0.15588 6.69806e-08 Final line search alpha, max atom move = 1 6.69806e-08 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.571 | 32.571 | 32.571 | 0.0 | 92.33 Neigh | 0.73679 | 0.73679 | 0.73679 | 0.0 | 2.09 Comm | 0.56169 | 0.56169 | 0.56169 | 0.0 | 1.59 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.0031848 | 0.0031848 | 0.0031848 | 0.0 | 0.01 Other | | 1.404 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 365678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365678 -197.57232 -197.57232 2.0446897 -6.9967516 -0.40416205 13.534983 -197.57232 0 365700 -197.57234 -197.57234 -0.380192 -0.51826859 -0.73984587 0.11753847 -197.57234 0 365800 -197.57235 -197.57235 -0.09305447 -0.086213393 -0.11652258 -0.076427435 -197.57235 0 365900 -197.57235 -197.57235 0.065552652 0.084465788 0.053144385 0.059047782 -197.57235 0 366000 -197.57235 -197.57235 0.00094979298 -0.014567764 0.013094533 0.0043226108 -197.57235 0 366100 -197.57235 -197.57235 -0.027299156 0.0024660712 -0.10244575 0.018082215 -197.57235 0 366200 -197.57235 -197.57235 1.2085545e-05 -1.069191e-05 7.553337e-05 -2.8584825e-05 -197.57235 0 366280 -197.57235 -197.57235 2.1666204e-07 5.0640908e-08 1.0028342e-06 -4.0348898e-07 -197.57235 0 Loop time of 19.0607 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 = -197.572318786 -197.572347684 -197.572347684 Force two-norm initial, final = 0.0632749 5.90927e-09 Force max component initial, final = 0.0552635 4.09464e-09 Final line search alpha, max atom move = 1 4.09464e-09 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.687 | 17.687 | 17.687 | 0.0 | 92.79 Neigh | 0.49373 | 0.49373 | 0.49373 | 0.0 | 2.59 Comm | 0.25635 | 0.25635 | 0.25635 | 0.0 | 1.34 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.01 Other | | 0.6216 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 38 Dangerous builds = 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 : 366280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366280 -197.57779 -197.57779 -2.2436426 4.9399243 0.081438195 -11.75229 -197.57779 0 366300 -197.5778 -197.5778 -3.6956289 -4.0265279 -1.9903228 -5.0700361 -197.5778 0 366400 -197.57781 -197.57781 0.54493198 0.87786577 0.52130532 0.23562485 -197.57781 0 366500 -197.57781 -197.57781 -0.13073011 -0.22831133 -0.16991095 0.006031963 -197.57781 0 366600 -197.57781 -197.57781 0.014118707 -0.035170563 -0.035076535 0.11260322 -197.57781 0 366700 -197.57781 -197.57781 0.11204115 0.26101939 0.12929651 -0.05419246 -197.57781 0 366800 -197.57781 -197.57781 -0.010680302 -0.0029715464 -0.011199294 -0.017870067 -197.57781 0 366900 -197.57781 -197.57781 0.00011488099 0.00014050307 4.6831922e-05 0.00015730797 -197.57781 0 367000 -197.57781 -197.57781 3.3484325e-06 2.3229034e-05 1.6696164e-05 -2.98799e-05 -197.57781 0 367100 -197.57781 -197.57781 1.1558507e-08 -1.9934153e-09 9.1814033e-09 2.7487532e-08 -197.57781 0 367200 -197.57781 -197.57781 -2.3597787e-09 1.407146e-09 -4.0682684e-09 -4.4182137e-09 -197.57781 0 367300 -197.57781 -197.57781 -1.2138049e-09 3.1059907e-10 -2.1993736e-09 -1.7526401e-09 -197.57781 0 367355 -197.57781 -197.57781 7.6258418e-10 4.3007103e-10 1.5880219e-09 2.6965964e-10 -197.57781 0 Loop time of 33.6921 on 1 procs for 1075 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.57778696 -197.577809225 -197.577809225 Force two-norm initial, final = 0.052914 6.91457e-12 Force max component initial, final = 0.0479859 6.48396e-12 Final line search alpha, max atom move = 1 6.48396e-12 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.407 | 31.407 | 31.407 | 0.0 | 93.22 Neigh | 0.2981 | 0.2981 | 0.2981 | 0.0 | 0.88 Comm | 0.49893 | 0.49893 | 0.49893 | 0.0 | 1.48 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.0026705 | 0.0026705 | 0.0026705 | 0.0 | 0.01 Other | | 1.484 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 367355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367355 -197.59509 -197.59509 -6.6380975 15.05986 -0.31232705 -34.661826 -197.59509 0 367400 -197.59523 -197.59523 0.090207841 -1.343599 -0.58253591 2.1967584 -197.59523 0 367500 -197.59525 -197.59525 0.32868867 1.1796319 0.79620536 -0.98977126 -197.59525 0 367600 -197.59525 -197.59525 0.0055293516 0.051230164 0.085553405 -0.12019551 -197.59525 0 367700 -197.59525 -197.59525 0.099986254 0.14523063 0.18877203 -0.034043889 -197.59525 0 367800 -197.59525 -197.59525 -0.12973084 -0.20936698 -0.18362523 0.0037996904 -197.59525 0 367900 -197.59525 -197.59525 -0.0034383693 -0.0050809263 0.0089230833 -0.014157265 -197.59525 0 368000 -197.59525 -197.59525 0.0048379429 0.021608714 0.00065165805 -0.007746543 -197.59525 0 368100 -197.59525 -197.59525 -0.00043219623 -0.0004355997 -0.00036284399 -0.00049814499 -197.59525 0 368200 -197.59525 -197.59525 -0.003330478 0.010308515 -0.00991756 -0.010382389 -197.59525 0 368223 -197.59525 -197.59525 0.0018268906 0.0078069137 0.0017737375 -0.0040999795 -197.59525 0 Loop time of 28.5131 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.595092455 -197.595252064 -197.595252064 Force two-norm initial, final = 0.156546 4.29221e-05 Force max component initial, final = 0.141525 3.18712e-05 Final line search alpha, max atom move = 1 3.18712e-05 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.681 | 24.681 | 24.681 | 0.0 | 86.56 Neigh | 1.4874 | 1.4874 | 1.4874 | 0.0 | 5.22 Comm | 0.73773 | 0.73773 | 0.73773 | 0.0 | 2.59 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.018511 | 0.018511 | 0.018511 | 0.0 | 0.06 Other | | 1.588 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 164 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 368223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368223 -197.62396 -197.62396 -9.8790344 25.05945 1.5063457 -56.202899 -197.62396 0 368300 -197.62436 -197.62436 -0.19942705 -0.03749301 -1.6725928 1.1118046 -197.62436 0 368400 -197.62438 -197.62438 -1.5233797 -1.1986026 -2.429151 -0.94238555 -197.62438 0 368500 -197.62438 -197.62438 0.36342504 0.32479383 0.42892396 0.33655734 -197.62438 0 368600 -197.62438 -197.62438 0.0071224058 -0.0015429772 -0.00062326796 0.023533463 -197.62438 0 368700 -197.62438 -197.62438 -0.016117079 -0.06130283 -0.050736304 0.063687896 -197.62438 0 368800 -197.62438 -197.62438 0.0099678637 0.010386547 0.012123357 0.0073936873 -197.62438 0 368900 -197.62438 -197.62438 0.0027375966 0.0025367122 0.0040463798 0.0016296976 -197.62438 0 368985 -197.62438 -197.62438 0.0013241597 0.00055106415 -0.00051184133 0.0039332563 -197.62438 0 Loop time of 25.3968 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.623958256 -197.624384862 -197.624384862 Force two-norm initial, final = 0.254967 1.63835e-05 Force max component initial, final = 0.229459 1.60593e-05 Final line search alpha, max atom move = 1 1.60593e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.67 | 22.67 | 22.67 | 0.0 | 89.26 Neigh | 1.3717 | 1.3717 | 1.3717 | 0.0 | 5.40 Comm | 0.43691 | 0.43691 | 0.43691 | 0.0 | 1.72 Output | 0.00032568 | 0.00032568 | 0.00032568 | 0.0 | 0.00 Modify | 0.0018423 | 0.0018423 | 0.0018423 | 0.0 | 0.01 Other | | 0.9161 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 168 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 : 368985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368985 -197.66369 -197.66369 -13.26305 34.386719 2.822865 -76.998735 -197.66369 0 369000 -197.66431 -197.66431 3.2789639 3.5361645 0.00879123 6.2919361 -197.66431 0 369100 -197.66447 -197.66447 1.0163164 0.17386018 0.34853595 2.526553 -197.66447 0 369200 -197.66449 -197.66449 0.50485102 0.68744074 0.74293236 0.084179942 -197.66449 0 369300 -197.6645 -197.6645 -1.2135948 -1.4881588 -1.6296225 -0.5230032 -197.6645 0 369400 -197.6645 -197.6645 0.052715966 0.080432904 0.036583441 0.041131552 -197.6645 0 369500 -197.6645 -197.6645 0.010223424 -0.0012887469 0.047354306 -0.015395287 -197.6645 0 369600 -197.6645 -197.6645 -0.071810937 0.0029690716 -0.029063161 -0.18933872 -197.6645 0 369700 -197.6645 -197.6645 -0.014002019 0.025813648 -0.041012106 -0.026807598 -197.6645 0 369800 -197.6645 -197.6645 -0.008248484 -0.029324669 -0.036691411 0.041270629 -197.6645 0 369834 -197.6645 -197.6645 6.304376e-05 -0.0099940697 0.0020454924 0.0081377085 -197.6645 0 Loop time of 28.5727 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.663686507 -197.664498187 -197.664498187 Force two-norm initial, final = 0.349418 5.34092e-05 Force max component initial, final = 0.314326 4.07855e-05 Final line search alpha, max atom move = 1 4.07855e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.557 | 24.557 | 24.557 | 0.0 | 85.94 Neigh | 2.4548 | 2.4548 | 2.4548 | 0.0 | 8.59 Comm | 0.53933 | 0.53933 | 0.53933 | 0.0 | 1.89 Output | 0.0004468 | 0.0004468 | 0.0004468 | 0.0 | 0.00 Modify | 0.018349 | 0.018349 | 0.018349 | 0.0 | 0.06 Other | | 1.003 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 242 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369834 -197.71338 -197.71338 -16.760376 41.563042 3.9852393 -95.82941 -197.71338 0 369900 -197.71455 -197.71455 -0.29809093 2.3661429 -2.3798624 -0.88055332 -197.71455 0 370000 -197.71462 -197.71462 0.25850448 3.6040829 -2.2477341 -0.58083542 -197.71462 0 370100 -197.71464 -197.71464 0.66058414 1.0508954 -0.22647212 1.1573292 -197.71464 0 370200 -197.71465 -197.71465 0.3145434 0.47733108 0.72925927 -0.26296015 -197.71465 0 370300 -197.71465 -197.71465 -0.13164442 -0.063301782 -0.076543211 -0.25508827 -197.71465 0 370400 -197.71465 -197.71465 -0.17665703 -0.15917831 -0.16247941 -0.20831337 -197.71465 0 370500 -197.71465 -197.71465 -0.047127569 -0.055372805 -0.055134957 -0.030874945 -197.71465 0 370600 -197.71465 -197.71465 0.060462887 0.080908754 0.078618448 0.021861459 -197.71465 0 370700 -197.71465 -197.71465 0.023282537 0.015437335 0.021365296 0.03304498 -197.71465 0 370800 -197.71465 -197.71465 -0.00034925576 0.00018086954 0.00064083975 -0.0018694766 -197.71465 0 370900 -197.71465 -197.71465 -0.00015326133 -0.00015245784 -0.00015128115 -0.00015604501 -197.71465 0 370970 -197.71465 -197.71465 2.9551729e-07 8.1871061e-07 -7.6995178e-08 1.4483644e-07 -197.71465 0 Loop time of 37.3307 on 1 procs for 1136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.713382743 -197.71464674 -197.71464674 Force two-norm initial, final = 0.432842 4.69135e-08 Force max component initial, final = 0.391135 1.1111e-08 Final line search alpha, max atom move = 0.5 5.55548e-09 Iterations, force evaluations = 1136 2271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.753 | 33.753 | 33.753 | 0.0 | 90.42 Neigh | 1.6615 | 1.6615 | 1.6615 | 0.0 | 4.45 Comm | 0.61973 | 0.61973 | 0.61973 | 0.0 | 1.66 Output | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.00 Modify | 0.0029011 | 0.0029011 | 0.0029011 | 0.0 | 0.01 Other | | 1.293 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 209 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370970 -197.77174 -197.77174 -20.487791 46.099934 4.3233887 -111.8867 -197.77174 0 371000 -197.77326 -197.77326 -1.5467724 -8.6595193 0.22840181 3.7908003 -197.77326 0 371100 -197.77344 -197.77344 2.7638343 -4.0822666 3.1540946 9.2196751 -197.77344 0 371200 -197.77348 -197.77348 -1.4151429 0.81779162 -1.6728813 -3.3903389 -197.77348 0 371300 -197.77348 -197.77348 0.18798248 0.061901898 0.050019579 0.45202596 -197.77348 0 371400 -197.77348 -197.77348 -0.29097713 -0.28282864 -0.45961851 -0.13048423 -197.77348 0 371500 -197.77348 -197.77348 0.17766196 0.18031102 0.21582928 0.13684558 -197.77348 0 371600 -197.77348 -197.77348 0.07502181 0.0096474784 0.069283356 0.1461346 -197.77348 0 371700 -197.77348 -197.77348 0.0042330843 0.0095533648 0.014397964 -0.011252076 -197.77348 0 371800 -197.77348 -197.77348 -0.0064521889 -0.0027121828 -0.0048646184 -0.011779765 -197.77348 0 371900 -197.77348 -197.77348 -0.00018056928 -0.0012095936 -0.0028389453 0.003506831 -197.77348 0 372000 -197.77348 -197.77348 0.0025566211 0.0028453222 0.0036016962 0.0012228451 -197.77348 0 372008 -197.77348 -197.77348 -0.00023105912 -0.0021152297 -0.0013578259 0.0027798783 -197.77348 0 Loop time of 34.2639 on 1 procs for 1038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.771735022 -197.773481239 -197.773481239 Force two-norm initial, final = 0.50142 1.59766e-05 Force max component initial, final = 0.456586 1.13458e-05 Final line search alpha, max atom move = 1 1.13458e-05 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.941 | 30.941 | 30.941 | 0.0 | 90.30 Neigh | 1.851 | 1.851 | 1.851 | 0.0 | 5.40 Comm | 0.44452 | 0.44452 | 0.44452 | 0.0 | 1.30 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.0023301 | 0.0023301 | 0.0023301 | 0.0 | 0.01 Other | | 1.025 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 216 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372008 -197.83702 -197.83702 -20.03158 51.240335 9.1312293 -120.4663 -197.83702 0 372100 -197.8391 -197.8391 5.0358369 5.0032015 6.7070509 3.3972584 -197.8391 0 372200 -197.83913 -197.83913 -1.2362847 -0.75453922 -0.36160795 -2.592707 -197.83913 0 372300 -197.83917 -197.83917 0.35603609 0.91933181 -0.22412718 0.37290365 -197.83917 0 372400 -197.83918 -197.83918 -0.3590496 -0.42421833 -0.087474295 -0.56545618 -197.83918 0 372500 -197.83918 -197.83918 0.11464273 0.10492019 -0.034820327 0.27382833 -197.83918 0 372600 -197.83918 -197.83918 -0.18803718 -0.15145196 -0.31912598 -0.093533613 -197.83918 0 372700 -197.83918 -197.83918 -0.12293252 -0.040247436 -0.13725268 -0.19129745 -197.83918 0 372800 -197.83918 -197.83918 0.01349273 -0.053777703 0.033557692 0.060698201 -197.83918 0 372900 -197.83918 -197.83918 -0.026864944 -0.033570801 -0.052964222 0.0059401917 -197.83918 0 372963 -197.83918 -197.83918 0.0037848476 -0.00038828982 0.0035258285 0.0082170041 -197.83918 0 Loop time of 34.4589 on 1 procs for 955 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 = -197.837023613 -197.83918133 -197.83918133 Force two-norm initial, final = 0.543605 4.15082e-05 Force max component initial, final = 0.491486 3.35307e-05 Final line search alpha, max atom move = 1 3.35307e-05 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.384 | 29.384 | 29.384 | 0.0 | 85.27 Neigh | 3.2131 | 3.2131 | 3.2131 | 0.0 | 9.32 Comm | 0.70576 | 0.70576 | 0.70576 | 0.0 | 2.05 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0024233 | 0.0024233 | 0.0024233 | 0.0 | 0.01 Other | | 1.153 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 424 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372963 -197.9069 -197.9069 -21.79597 50.665481 10.944813 -126.9982 -197.9069 0 373000 -197.90909 -197.90909 -8.4081783 -23.633995 -2.6623696 1.0718295 -197.90909 0 373100 -197.90929 -197.90929 4.7424728 4.7506931 9.8272994 -0.35057401 -197.90929 0 373200 -197.90932 -197.90932 1.897404 3.1274435 2.8307431 -0.26597456 -197.90932 0 373300 -197.90934 -197.90934 2.477685 2.3266451 4.9694896 0.13692043 -197.90934 0 373400 -197.90934 -197.90934 0.010687172 -0.051546695 -0.01106866 0.094676872 -197.90934 0 373500 -197.90934 -197.90934 0.14646763 0.064845344 0.071009308 0.30354825 -197.90934 0 373600 -197.90934 -197.90934 0.15466037 0.097545277 0.084111302 0.28232452 -197.90934 0 373700 -197.90934 -197.90934 0.00035087203 0.080287307 0.079991583 -0.15922627 -197.90934 0 373800 -197.90934 -197.90934 0.11686797 0.12447651 0.08604378 0.14008363 -197.90934 0 373900 -197.90934 -197.90934 -0.0015623399 0.068329901 0.021063317 -0.094080238 -197.90934 0 374000 -197.90934 -197.90934 -0.020589491 -0.0074214406 -0.029948897 -0.024398135 -197.90934 0 374100 -197.90934 -197.90934 -0.012687732 -0.015836795 -0.021075412 -0.0011509893 -197.90934 0 374200 -197.90934 -197.90934 -0.012689266 -0.026403809 -0.021760323 0.010096333 -197.90934 0 374300 -197.90934 -197.90934 -0.011124526 -0.020478555 -0.024272185 0.011377161 -197.90934 0 374400 -197.90934 -197.90934 -0.00093596313 -0.0011115991 -0.0012837613 -0.00041252904 -197.90934 0 374474 -197.90934 -197.90934 0.015928057 0.011374619 0.011192482 0.025217071 -197.90934 0 Loop time of 53.7444 on 1 procs for 1511 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 = -197.906895607 -197.909343831 -197.909343831 Force two-norm initial, final = 0.568353 0.000121903 Force max component initial, final = 0.518013 0.000102881 Final line search alpha, max atom move = 1 0.000102881 Iterations, force evaluations = 1511 3022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.133 | 46.133 | 46.133 | 0.0 | 85.84 Neigh | 4.1676 | 4.1676 | 4.1676 | 0.0 | 7.75 Comm | 1.1969 | 1.1969 | 1.1969 | 0.0 | 2.23 Output | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.00 Modify | 0.024994 | 0.024994 | 0.024994 | 0.0 | 0.05 Other | | 2.221 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 471 Dangerous builds = 383 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374474 -197.97837 -197.97837 -23.044017 45.284749 13.163835 -127.58064 -197.97837 0 374500 -197.98043 -197.98043 6.3260709 -14.757919 -1.6161267 35.352258 -197.98043 0 374600 -197.98087 -197.98087 5.2090609 3.4276948 10.186447 2.0130405 -197.98087 0 374700 -197.98094 -197.98094 0.76507873 0.7805193 0.1758972 1.3388197 -197.98094 0 374800 -197.98095 -197.98095 -0.79803181 -1.1581801 -1.1084349 -0.12748044 -197.98095 0 374900 -197.98095 -197.98095 -0.074041989 0.89950069 -0.69892603 -0.42270062 -197.98095 0 375000 -197.98095 -197.98095 -0.44060309 -0.88768308 -0.25118467 -0.18294152 -197.98095 0 375100 -197.98095 -197.98095 -0.19055946 -0.12508954 -0.068847424 -0.37774141 -197.98095 0 375200 -197.98095 -197.98095 -0.06384432 -0.094406677 -0.053899229 -0.043227054 -197.98095 0 375300 -197.98095 -197.98095 -0.074374335 -0.14593734 -0.1026435 0.025457835 -197.98095 0 375400 -197.98095 -197.98095 -0.066508403 -0.097020724 -0.16257284 0.060068352 -197.98095 0 375500 -197.98095 -197.98095 -0.098236799 -0.16510973 -0.10055889 -0.029041773 -197.98095 0 375600 -197.98095 -197.98095 0.013856763 -0.0010182431 -0.00092762515 0.043516157 -197.98095 0 375700 -197.98095 -197.98095 -0.016516771 -0.019499355 -0.026599303 -0.0034516552 -197.98095 0 375800 -197.98095 -197.98095 0.011123967 0.010281803 0.0109508 0.012139298 -197.98095 0 375900 -197.98095 -197.98095 -0.00067810726 -0.00093837197 0.00041791261 -0.0015138624 -197.98095 0 376000 -197.98095 -197.98095 0.0018318841 0.0019021681 0.0016682556 0.0019252287 -197.98095 0 376048 -197.98095 -197.98095 4.127958e-07 1.6759247e-06 1.3609138e-05 -1.4046675e-05 -197.98095 0 Loop time of 52.101 on 1 procs for 1574 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.978366868 -197.980953838 -197.980953838 Force two-norm initial, final = 0.563888 8.079e-08 Force max component initial, final = 0.520267 5.72951e-08 Final line search alpha, max atom move = 1 5.72951e-08 Iterations, force evaluations = 1574 3148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.557 | 46.557 | 46.557 | 0.0 | 89.36 Neigh | 2.5859 | 2.5859 | 2.5859 | 0.0 | 4.96 Comm | 1.0959 | 1.0959 | 1.0959 | 0.0 | 2.10 Output | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.00 Modify | 0.024973 | 0.024973 | 0.024973 | 0.0 | 0.05 Other | | 1.836 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 331 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376048 -198.0481 -198.0481 -20.747683 39.348324 19.526995 -121.11837 -198.0481 0 376100 -198.0503 -198.0503 -0.25763082 6.1224013 -2.1545887 -4.7407051 -198.0503 0 376200 -198.05045 -198.05045 -0.72377701 -1.2462097 -1.1243557 0.19923436 -198.05045 0 376300 -198.05049 -198.05049 -0.35238171 -0.35920627 -0.29436703 -0.40357183 -198.05049 0 376400 -198.05049 -198.05049 -0.0022837383 0.058219371 -0.13660203 0.071531448 -198.05049 0 376500 -198.0505 -198.0505 -0.10922456 -0.02804549 0.039802302 -0.33943048 -198.0505 0 376600 -198.0505 -198.0505 -0.19912524 -0.075922459 -0.079779332 -0.44167393 -198.0505 0 376700 -198.0505 -198.0505 -0.11634582 -0.045960248 -0.042521878 -0.26055533 -198.0505 0 376800 -198.0505 -198.0505 -0.082493437 -0.145709 -0.1480009 0.046229592 -198.0505 0 376900 -198.0505 -198.0505 -0.061986805 -0.11752011 -0.11882167 0.050381364 -198.0505 0 377000 -198.0505 -198.0505 -0.05475031 0.052924688 0.18903346 -0.40620908 -198.0505 0 377100 -198.0505 -198.0505 0.045524632 0.092494536 0.093428329 -0.04934897 -198.0505 0 377200 -198.0505 -198.0505 -0.1029189 -0.046607821 -0.051745944 -0.21040293 -198.0505 0 377300 -198.0505 -198.0505 -0.094159318 -0.051020966 -0.046997447 -0.18445954 -198.0505 0 377400 -198.0505 -198.0505 -0.084526328 -0.10004055 -0.0049920125 -0.14854642 -198.0505 0 377455 -198.0505 -198.0505 0.0070331441 -0.00032702011 -0.0076489741 0.029075427 -198.0505 0 Loop time of 46.3211 on 1 procs for 1407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.048104301 -198.050496529 -198.050496529 Force two-norm initial, final = 0.534328 0.000138161 Force max component initial, final = 0.493792 0.000118571 Final line search alpha, max atom move = 1 0.000118571 Iterations, force evaluations = 1407 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.374 | 41.374 | 41.374 | 0.0 | 89.32 Neigh | 2.322 | 2.322 | 2.322 | 0.0 | 5.01 Comm | 0.79995 | 0.79995 | 0.79995 | 0.0 | 1.73 Output | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.00 Modify | 0.0041611 | 0.0041611 | 0.0041611 | 0.0 | 0.01 Other | | 1.821 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 279 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377455 -198.11203 -198.11203 -20.228565 28.526654 23.527362 -112.73971 -198.11203 0 377500 -198.11381 -198.11381 3.953212 -0.9152528 -2.0477558 14.822645 -198.11381 0 377600 -198.11397 -198.11397 7.8523537 8.7809903 9.2239679 5.5521029 -198.11397 0 377700 -198.11404 -198.11404 -0.035195224 0.14000903 -1.342636 1.0970413 -198.11404 0 377800 -198.11407 -198.11407 0.61033149 -1.4799902 1.7788812 1.5321035 -198.11407 0 377900 -198.11408 -198.11408 -0.16160184 -0.034929488 -0.02368658 -0.42618946 -198.11408 0 378000 -198.11408 -198.11408 -0.29844474 -0.13774495 -0.1476574 -0.60993188 -198.11408 0 378100 -198.11408 -198.11408 1.5505188 1.7444289 0.79620268 2.1109248 -198.11408 0 378200 -198.11408 -198.11408 0.22557325 0.11660756 0.10746008 0.4526521 -198.11408 0 378300 -198.11408 -198.11408 -0.010101033 -0.02840742 -0.0086637596 0.0067680805 -198.11408 0 378400 -198.11408 -198.11408 0.091397166 0.11900986 -0.00066083906 0.15584248 -198.11408 0 378500 -198.11408 -198.11408 0.0086704775 0.013194012 0.0054449528 0.0073724675 -198.11408 0 378600 -198.11408 -198.11408 0.00073142005 0.0048235056 -0.00025765245 -0.0023715931 -198.11408 0 378700 -198.11408 -198.11408 0.00030946846 -6.324302e-05 0.0022076587 -0.0012160103 -198.11408 0 378800 -198.11408 -198.11408 0.00015181494 -0.00065102761 0.00047832165 0.00062815078 -198.11408 0 378900 -198.11408 -198.11408 0.0007192552 0.00050734285 0.00090552085 0.0007449019 -198.11408 0 378914 -198.11408 -198.11408 -6.2379605e-06 -3.3850223e-06 -4.5244677e-06 -1.0804391e-05 -198.11408 0 Loop time of 48.9069 on 1 procs for 1459 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.112028963 -198.114077406 -198.114077406 Force two-norm initial, final = 0.491852 3.0392e-07 Force max component initial, final = 0.459552 8.42765e-08 Final line search alpha, max atom move = 0.5 4.21382e-08 Iterations, force evaluations = 1459 2917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.457 | 42.457 | 42.457 | 0.0 | 86.81 Neigh | 3.4407 | 3.4407 | 3.4407 | 0.0 | 7.04 Comm | 1.0367 | 1.0367 | 1.0367 | 0.0 | 2.12 Output | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.00 Modify | 0.0042455 | 0.0042455 | 0.0042455 | 0.0 | 0.01 Other | | 1.968 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 408 Dangerous builds = 300 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 378914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378914 -198.16624 -198.16624 -17.735875 14.145574 28.215599 -95.5688 -198.16624 0 379000 -198.16765 -198.16765 -1.518766 -0.4252333 -0.055819956 -4.0752446 -198.16765 0 379100 -198.16772 -198.16772 -0.17054346 -0.28027995 0.15940241 -0.39075284 -198.16772 0 379200 -198.16773 -198.16773 -0.10138557 -0.1188435 -0.47907743 0.29376423 -198.16773 0 379300 -198.16773 -198.16773 -0.28109005 -0.32082821 -0.19872834 -0.32371361 -198.16773 0 379400 -198.16773 -198.16773 -0.16299636 -0.051435556 -0.11229611 -0.32525741 -198.16773 0 379500 -198.16773 -198.16773 -0.18402715 -0.077122015 -0.08654973 -0.38840971 -198.16773 0 379600 -198.16773 -198.16773 0.0005253831 -0.043945687 0.020566376 0.02495546 -198.16773 0 379700 -198.16773 -198.16773 -0.032413246 -0.00072737765 -0.059644917 -0.036867444 -198.16773 0 379800 -198.16773 -198.16773 0.0036898112 0.021912762 0.016285484 -0.027128811 -198.16773 0 379900 -198.16773 -198.16773 0.0010362027 0.0029552819 0.0012042603 -0.0010509341 -198.16773 0 380000 -198.16773 -198.16773 0.00037656231 -0.0028125139 -0.0022495923 0.0061917931 -198.16773 0 380100 -198.16773 -198.16773 -0.0013284944 -0.0029766453 -0.00068834037 -0.00032049751 -198.16773 0 380200 -198.16773 -198.16773 0.00069275501 0.00046347037 0.0030465828 -0.0014317881 -198.16773 0 380300 -198.16773 -198.16773 8.4759827e-05 -0.0011494913 0.00028570937 0.0011180614 -198.16773 0 380400 -198.16773 -198.16773 -0.0040572128 -0.0068548024 -0.0049000282 -0.00041680768 -198.16773 0 380500 -198.16773 -198.16773 0.0024867361 0.0023896573 -0.00018692403 0.0052574749 -198.16773 0 380600 -198.16773 -198.16773 7.4195686e-05 0.0001553336 0.00071464946 -0.000647396 -198.16773 0 380700 -198.16773 -198.16773 0.0007514628 0.00012689619 0.00063325466 0.0014942376 -198.16773 0 380738 -198.16773 -198.16773 -2.8692963e-07 1.7888935e-05 -1.7369871e-05 -1.3798522e-06 -198.16773 0 Loop time of 58.1854 on 1 procs for 1824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.166238133 -198.167731984 -198.167731984 Force two-norm initial, final = 0.417164 2.20221e-07 Force max component initial, final = 0.389523 7.2891e-08 Final line search alpha, max atom move = 0.5 3.64455e-08 Iterations, force evaluations = 1824 3646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.283 | 53.283 | 53.283 | 0.0 | 91.58 Neigh | 1.6896 | 1.6896 | 1.6896 | 0.0 | 2.90 Comm | 0.77903 | 0.77903 | 0.77903 | 0.0 | 1.34 Output | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.00 Modify | 0.0050745 | 0.0050745 | 0.0050745 | 0.0 | 0.01 Other | | 2.428 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 206 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380738 -198.20725 -198.20725 -12.937471 -2.0603666 33.854117 -70.606162 -198.20725 0 380800 -198.20801 -198.20801 -0.17100839 -0.19595119 1.5886039 -1.9056779 -198.20801 0 380900 -198.2081 -198.2081 -0.79100088 -2.3073657 -1.3533409 1.2877039 -198.2081 0 381000 -198.20811 -198.20811 0.73458174 0.45809877 0.16318855 1.5824579 -198.20811 0 381100 -198.20811 -198.20811 0.085463574 0.051568911 0.083009451 0.12181236 -198.20811 0 381200 -198.20811 -198.20811 -0.024951191 -0.051814072 -0.082757428 0.059717925 -198.20811 0 381300 -198.20811 -198.20811 -0.026878947 -0.027722074 -0.053119112 0.00020434387 -198.20811 0 381400 -198.20811 -198.20811 -0.023391136 -0.025702165 -0.032909318 -0.011561925 -198.20811 0 381500 -198.20811 -198.20811 -0.0049222561 -0.00060096831 -0.0032828737 -0.010882926 -198.20811 0 381600 -198.20811 -198.20811 -0.00059499003 -0.00043579753 -0.00017057801 -0.0011785945 -198.20811 0 381700 -198.20811 -198.20811 -0.0003421937 -0.00014995201 -0.00015413408 -0.00072249503 -198.20811 0 381795 -198.20811 -198.20811 -2.0311204e-07 -1.1156393e-05 4.7412377e-06 5.8058187e-06 -198.20811 0 Loop time of 34.0646 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.20725451 -198.208110515 -198.208110515 Force two-norm initial, final = 0.324318 5.30493e-07 Force max component initial, final = 0.287729 1.08776e-07 Final line search alpha, max atom move = 0.5 5.43878e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.018 | 31.018 | 31.018 | 0.0 | 91.06 Neigh | 1.1811 | 1.1811 | 1.1811 | 0.0 | 3.47 Comm | 0.50674 | 0.50674 | 0.50674 | 0.0 | 1.49 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0029571 | 0.0029571 | 0.0029571 | 0.0 | 0.01 Other | | 1.356 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 146 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 : 381795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381795 -198.23282 -198.23282 -7.7774977 -18.342266 36.761378 -41.751605 -198.23282 0 381800 -198.23297 -198.23297 -27.77707 -47.179296 -56.68654 20.534624 -198.23297 0 381900 -198.23315 -198.23315 0.33849232 0.2377557 0.44036882 0.33735243 -198.23315 0 382000 -198.23316 -198.23316 -0.40285723 -0.48464388 -0.62508261 -0.098845202 -198.23316 0 382100 -198.23316 -198.23316 0.18885873 0.3157052 0.25073741 0.0001335776 -198.23316 0 382200 -198.23316 -198.23316 -0.31823308 -0.61384616 -0.60375405 0.26290098 -198.23316 0 382300 -198.23316 -198.23316 0.15643938 0.017634789 0.24393827 0.20774507 -198.23316 0 382400 -198.23316 -198.23316 0.039081264 -0.0029863219 0.040969054 0.079261059 -198.23316 0 382500 -198.23316 -198.23316 0.0021838186 0.016193745 0.00073940646 -0.010381696 -198.23316 0 382600 -198.23316 -198.23316 0.0024760919 0.0013427625 0.002097778 0.0039877352 -198.23316 0 382700 -198.23316 -198.23316 0.0012078353 0.0027528315 0.0007680619 0.00010261248 -198.23316 0 382800 -198.23316 -198.23316 0.00035808865 0.0011947043 0.00026382154 -0.00038425989 -198.23316 0 382900 -198.23316 -198.23316 3.2579048e-08 -5.2087974e-06 -1.1560121e-06 6.4625467e-06 -198.23316 0 382929 -198.23316 -198.23316 6.1373791e-07 -1.1175312e-05 1.2632463e-05 3.8406237e-07 -198.23316 0 Loop time of 36.2066 on 1 procs for 1134 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.232820334 -198.233160055 -198.233160055 Force two-norm initial, final = 0.241382 2.54403e-07 Force max component initial, final = 0.170122 5.31326e-08 Final line search alpha, max atom move = 0.5 2.65663e-08 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.801 | 32.801 | 32.801 | 0.0 | 90.59 Neigh | 1.2044 | 1.2044 | 1.2044 | 0.0 | 3.33 Comm | 0.83043 | 0.83043 | 0.83043 | 0.0 | 2.29 Output | 0.016917 | 0.016917 | 0.016917 | 0.0 | 0.05 Modify | 0.0026696 | 0.0026696 | 0.0026696 | 0.0 | 0.01 Other | | 1.351 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 126 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 : 382929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382929 -198.24245 -198.24245 -4.8079525 -36.502227 40.010203 -17.931834 -198.24245 0 383000 -198.24255 -198.24255 0.41971521 0.14182555 0.584866 0.53245409 -198.24255 0 383100 -198.24255 -198.24255 0.97196691 0.43817126 0.18721659 2.2905129 -198.24255 0 383200 -198.24255 -198.24255 0.3183953 0.099990788 0.12696494 0.72823018 -198.24255 0 383300 -198.24256 -198.24256 0.086053054 0.098727556 0.098305381 0.061126226 -198.24256 0 383400 -198.24256 -198.24256 0.21980532 0.36988389 0.36645446 -0.076922394 -198.24256 0 383500 -198.24256 -198.24256 0.13199978 0.25021707 0.24712961 -0.10134736 -198.24256 0 383600 -198.24256 -198.24256 0.080233709 0.15912944 0.1572946 -0.075722917 -198.24256 0 383700 -198.24256 -198.24256 -0.075556338 -0.053490912 -0.054119067 -0.11905903 -198.24256 0 383800 -198.24256 -198.24256 -0.10490357 -0.064019301 -0.06515447 -0.18553694 -198.24256 0 383900 -198.24256 -198.24256 -0.12153576 -0.064329284 -0.065964027 -0.23431397 -198.24256 0 384000 -198.24256 -198.24256 0.033253186 0.071569866 0.018862064 0.0093276287 -198.24256 0 384100 -198.24256 -198.24256 0.008733976 -0.077730279 -0.015853014 0.11978522 -198.24256 0 384200 -198.24256 -198.24256 -0.036776688 -0.035290929 -0.058315228 -0.016723907 -198.24256 0 384300 -198.24256 -198.24256 -0.0048895821 -0.0032726955 -0.0025488415 -0.0088472093 -198.24256 0 384323 -198.24256 -198.24256 -0.0042130637 -0.0051852341 -0.0016570208 -0.0057969364 -198.24256 0 Loop time of 43.824 on 1 procs for 1394 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.242452345 -198.242557601 -198.242557601 Force two-norm initial, final = 0.232922 3.27072e-05 Force max component initial, final = 0.163015 2.36183e-05 Final line search alpha, max atom move = 1 2.36183e-05 Iterations, force evaluations = 1394 2787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.885 | 40.885 | 40.885 | 0.0 | 93.29 Neigh | 0.49563 | 0.49563 | 0.49563 | 0.0 | 1.13 Comm | 0.70084 | 0.70084 | 0.70084 | 0.0 | 1.60 Output | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.00 Modify | 0.06456 | 0.06456 | 0.06456 | 0.0 | 0.15 Other | | 1.678 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 51 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 : 384323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384323 -198.23751 -198.23751 1.8414541 -49.115414 44.793579 9.846197 -198.23751 0 384400 -198.23759 -198.23759 -0.18652885 -0.067060527 -0.83758198 0.34505596 -198.23759 0 384500 -198.23759 -198.23759 -0.18731832 -0.072902654 -0.035495098 -0.45355721 -198.23759 0 384600 -198.23759 -198.23759 -0.15527144 -0.086282077 -0.10441018 -0.27512208 -198.23759 0 384700 -198.23759 -198.23759 -0.014903094 -0.040437643 0.011341278 -0.015612919 -198.23759 0 384800 -198.23759 -198.23759 -0.0063252191 -0.0082011899 -0.0043064111 -0.0064680565 -198.23759 0 384900 -198.23759 -198.23759 0.0059528826 0.0090832467 0.019018016 -0.010242615 -198.23759 0 385000 -198.23759 -198.23759 0.0033506511 -0.0014255066 0.002872116 0.0086053438 -198.23759 0 385097 -198.23759 -198.23759 2.0834712e-05 1.3391073e-05 1.1926831e-05 3.7186233e-05 -198.23759 0 Loop time of 24.2852 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.237511761 -198.237589719 -198.237589719 Force two-norm initial, final = 0.273906 2.10471e-07 Force max component initial, final = 0.200085 1.51484e-07 Final line search alpha, max atom move = 1 1.51484e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.749 | 22.749 | 22.749 | 0.0 | 93.67 Neigh | 0.053881 | 0.053881 | 0.053881 | 0.0 | 0.22 Comm | 0.37349 | 0.37349 | 0.37349 | 0.0 | 1.54 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.0021353 | 0.0021353 | 0.0021353 | 0.0 | 0.01 Other | | 1.106 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385097 -198.22062 -198.22062 5.7461337 -58.545934 44.999888 30.784447 -198.22062 0 385100 -198.2207 -198.2207 -0.87696383 -3.4229728 -4.6857129 5.4777942 -198.2207 0 385200 -198.22084 -198.22084 -0.50618005 -0.6333355 0.23405411 -1.1192588 -198.22084 0 385300 -198.22084 -198.22084 -0.15005858 -0.16717778 -0.24341121 -0.039586765 -198.22084 0 385400 -198.22084 -198.22084 -0.21071947 -0.43836637 -0.37495715 0.18116512 -198.22084 0 385500 -198.22085 -198.22085 0.020181916 -0.18708058 -0.071364347 0.31899067 -198.22085 0 385600 -198.22085 -198.22085 -0.099909442 -0.06812 -0.23307503 0.0014667026 -198.22085 0 385700 -198.22085 -198.22085 0.014792024 -0.10081418 0.067079838 0.078110411 -198.22085 0 385800 -198.22085 -198.22085 0.012007751 0.020610145 0.034974297 -0.019561188 -198.22085 0 385900 -198.22085 -198.22085 0.0037287394 0.0063114407 0.0035909141 0.0012838635 -198.22085 0 386000 -198.22085 -198.22085 -0.00048827946 -0.00058596943 -0.00030358654 -0.00057528242 -198.22085 0 386091 -198.22085 -198.22085 -1.7497234e-05 -1.7475646e-05 -8.4225778e-06 -2.6593479e-05 -198.22085 0 Loop time of 31.2309 on 1 procs for 994 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.220621561 -198.2208456 -198.2208456 Force two-norm initial, final = 0.326858 1.34502e-07 Force max component initial, final = 0.238506 1.0833e-07 Final line search alpha, max atom move = 1 1.0833e-07 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.856 | 28.856 | 28.856 | 0.0 | 92.40 Neigh | 0.56192 | 0.56192 | 0.56192 | 0.0 | 1.80 Comm | 0.48957 | 0.48957 | 0.48957 | 0.0 | 1.57 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0028634 | 0.0028634 | 0.0028634 | 0.0 | 0.01 Other | | 1.32 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 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 : 386091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386091 -198.19471 -198.19471 8.9864215 -2.9208759 -16.551401 46.431542 -198.19471 0 386100 -198.19494 -198.19494 4.32032 3.9524724 1.564064 7.4444237 -198.19494 0 386200 -198.19506 -198.19506 -1.2420977 -0.94943478 -1.3077193 -1.469139 -198.19506 0 386300 -198.19507 -198.19507 0.066945074 0.20478933 0.22751033 -0.23146443 -198.19507 0 386400 -198.19507 -198.19507 -0.10373051 -0.16763788 -0.16894157 0.025387904 -198.19507 0 386500 -198.19507 -198.19507 0.011888578 0.043252891 -0.00040372613 -0.007183432 -198.19507 0 386600 -198.19507 -198.19507 -0.0084524938 -0.0073149607 -0.010448541 -0.0075939794 -198.19507 0 386700 -198.19507 -198.19507 -0.0059493935 -0.0014020316 -0.015468217 -0.00097793176 -198.19507 0 386800 -198.19507 -198.19507 0.00026866545 -0.0046220839 0.0019981283 0.0034299519 -198.19507 0 386900 -198.19507 -198.19507 0.0007777311 0.0079695042 0.00098088334 -0.0066171943 -198.19507 0 387000 -198.19507 -198.19507 -0.00034196173 4.846091e-05 0.0005823897 -0.0016567358 -198.19507 0 387100 -198.19507 -198.19507 -0.00050940187 0.00054626392 0.00027354889 -0.0023480184 -198.19507 0 387200 -198.19507 -198.19507 -0.00012885268 0.0013034988 -0.0055403769 0.00385032 -198.19507 0 387300 -198.19507 -198.19507 0.00019151972 0.00014804775 0.00030827278 0.00011823863 -198.19507 0 387400 -198.19507 -198.19507 -6.3978453e-05 -2.5957851e-05 -8.608201e-05 -7.9895499e-05 -198.19507 0 387500 -198.19507 -198.19507 -4.0236798e-07 -3.7304093e-07 1.4012198e-06 -2.2352828e-06 -198.19507 0 387600 -198.19507 -198.19507 -3.0101534e-09 -4.4442326e-09 -4.1621475e-09 -4.2408002e-10 -198.19507 0 387700 -198.19507 -198.19507 -8.4159657e-10 -9.6272333e-10 -1.5420954e-09 -1.9970984e-11 -198.19507 0 387737 -198.19507 -198.19507 -2.396202e-12 1.2792763e-11 -5.1786172e-11 3.1804803e-11 -198.19507 0 Loop time of 52.599 on 1 procs for 1646 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.194714916 -198.195068013 -198.195068013 Force two-norm initial, final = 0.204686 7.26335e-13 Force max component initial, final = 0.189163 2.11015e-13 Final line search alpha, max atom move = 1 2.11015e-13 Iterations, force evaluations = 1646 3290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.627 | 48.627 | 48.627 | 0.0 | 92.45 Neigh | 1.0666 | 1.0666 | 1.0666 | 0.0 | 2.03 Comm | 0.88982 | 0.88982 | 0.88982 | 0.0 | 1.69 Output | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.00 Modify | 0.024968 | 0.024968 | 0.024968 | 0.0 | 0.05 Other | | 1.99 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 150 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 : 387737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387737 -198.16569 -198.16569 7.4922937 -65.198703 38.000032 49.675552 -198.16569 0 387800 -198.16615 -198.16615 -1.0667557 -1.3195684 1.9897848 -3.8704835 -198.16615 0 387900 -198.16618 -198.16618 0.34761411 0.27700103 1.1069474 -0.34110605 -198.16618 0 388000 -198.16618 -198.16618 -0.018308244 -0.040074153 -0.010127767 -0.0047228105 -198.16618 0 388100 -198.16618 -198.16618 0.14397926 -0.068382071 0.11908562 0.38123423 -198.16618 0 388200 -198.16618 -198.16618 -0.014586387 -0.031057506 -0.024494097 0.011792442 -198.16618 0 388300 -198.16618 -198.16618 0.0061862722 -0.0058809287 -0.0043180495 0.028757795 -198.16618 0 388400 -198.16618 -198.16618 0.0063208275 -0.0039878066 -0.002750483 0.025700772 -198.16618 0 388500 -198.16618 -198.16618 -0.0010913812 -0.0029633044 -0.0029455829 0.0026347438 -198.16618 0 388600 -198.16618 -198.16618 -0.00012909215 -3.4179433e-05 -0.00022473067 -0.00012836635 -198.16618 0 388700 -198.16618 -198.16618 -2.8694434e-06 -4.2350034e-06 -1.5027161e-06 -2.8706106e-06 -198.16618 0 388800 -198.16618 -198.16618 1.4092115e-08 -2.2404636e-07 -1.7522977e-07 4.4155248e-07 -198.16618 0 388900 -198.16618 -198.16618 -8.4155136e-09 4.2900116e-08 -7.0519455e-08 2.3727986e-09 -198.16618 0 389000 -198.16618 -198.16618 -3.4917736e-10 -5.2339126e-10 2.3778224e-11 -5.4791905e-10 -198.16618 0 389100 -198.16618 -198.16618 1.0212629e-09 1.6255105e-09 -1.6058692e-09 3.0441473e-09 -198.16618 0 389141 -198.16618 -198.16618 1.3486632e-10 1.4052386e-10 3.7499478e-11 2.265756e-10 -198.16618 0 Loop time of 45.0837 on 1 procs for 1404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.165688558 -198.166178582 -198.166178582 Force two-norm initial, final = 0.370532 1.60188e-12 Force max component initial, final = 0.265642 9.23028e-13 Final line search alpha, max atom move = 1 9.23028e-13 Iterations, force evaluations = 1404 2807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.549 | 40.549 | 40.549 | 0.0 | 89.94 Neigh | 1.2513 | 1.2513 | 1.2513 | 0.0 | 2.78 Comm | 0.89068 | 0.89068 | 0.89068 | 0.0 | 1.98 Output | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.00 Modify | 0.0040298 | 0.0040298 | 0.0040298 | 0.0 | 0.01 Other | | 2.388 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 389141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389141 -198.13313 -198.13313 11.010402 -62.668866 35.669297 60.030775 -198.13313 0 389200 -198.13371 -198.13371 2.9079237 2.9387261 -0.16647474 5.9515196 -198.13371 0 389300 -198.13374 -198.13374 -1.5276554 -0.59448252 -1.7199527 -2.268531 -198.13374 0 389400 -198.13375 -198.13375 -0.249669 -0.28112635 -0.29120345 -0.17667719 -198.13375 0 389500 -198.13375 -198.13375 -0.056535055 -0.065315452 -0.082988046 -0.021301668 -198.13375 0 389600 -198.13375 -198.13375 -0.04905185 -0.033952923 -0.029829069 -0.083373556 -198.13375 0 389700 -198.13375 -198.13375 0.0024853709 0.016069509 0.0054051657 -0.014018562 -198.13375 0 389800 -198.13375 -198.13375 -0.0026619839 -0.0042184629 -0.0042530001 0.00048551133 -198.13375 0 389900 -198.13375 -198.13375 -0.034296454 -0.038430939 -0.034638893 -0.029819529 -198.13375 0 389912 -198.13375 -198.13375 0.0013091963 0.0010239383 0.0014389856 0.0014646651 -198.13375 0 Loop time of 25.3021 on 1 procs for 771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.133128384 -198.133746353 -198.133746353 Force two-norm initial, final = 0.385303 1.42965e-05 Force max component initial, final = 0.255352 5.96719e-06 Final line search alpha, max atom move = 1 5.96719e-06 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.38 | 22.38 | 22.38 | 0.0 | 88.45 Neigh | 1.1978 | 1.1978 | 1.1978 | 0.0 | 4.73 Comm | 0.45591 | 0.45591 | 0.45591 | 0.0 | 1.80 Output | 0.00040317 | 0.00040317 | 0.00040317 | 0.0 | 0.00 Modify | 0.022512 | 0.022512 | 0.022512 | 0.0 | 0.09 Other | | 1.245 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 389912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389912 -198.10069 -198.10069 11.068409 -58.395331 31.668245 59.932314 -198.10069 0 390000 -198.10124 -198.10124 -1.2971267 -0.83159912 1.7669349 -4.8267159 -198.10124 0 390100 -198.10127 -198.10127 -1.8737147 -2.6431022 -2.9733869 -0.004654963 -198.10127 0 390200 -198.10128 -198.10128 0.60859512 3.2595241 0.27848912 -1.7122278 -198.10128 0 390300 -198.10129 -198.10129 0.17727317 0.024156868 0.32425223 0.18341042 -198.10129 0 390400 -198.10129 -198.10129 -0.019286746 0.0034732099 0.018553843 -0.079887291 -198.10129 0 390500 -198.10129 -198.10129 0.010092971 0.0089508636 0.034812255 -0.013484206 -198.10129 0 390600 -198.10129 -198.10129 -0.016407999 -0.049206806 -0.0058744718 0.0058572816 -198.10129 0 390700 -198.10129 -198.10129 0.0049635393 0.0057179554 -0.0002399066 0.0094125692 -198.10129 0 390800 -198.10129 -198.10129 0.0031510959 0.0037493613 0.00029342521 0.0054105011 -198.10129 0 390900 -198.10129 -198.10129 0.0028719928 0.0013806147 -0.00068523072 0.0079205943 -198.10129 0 391000 -198.10129 -198.10129 0.00028092807 0.0033307677 0.003239146 -0.0057271295 -198.10129 0 391100 -198.10129 -198.10129 0.00022518595 0.0007374059 0.00018847566 -0.00025032371 -198.10129 0 391200 -198.10129 -198.10129 7.8793245e-05 0.00026713307 -4.6033218e-05 1.5279886e-05 -198.10129 0 391215 -198.10129 -198.10129 -0.00017617702 -0.0001938963 -0.00013560199 -0.00019903278 -198.10129 0 Loop time of 43.7365 on 1 procs for 1303 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.100688455 -198.101286353 -198.101286353 Force two-norm initial, final = 0.367739 2.01952e-06 Force max component initial, final = 0.244225 8.10961e-07 Final line search alpha, max atom move = 1 8.10961e-07 Iterations, force evaluations = 1303 2606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.321 | 38.321 | 38.321 | 0.0 | 87.62 Neigh | 2.7485 | 2.7485 | 2.7485 | 0.0 | 6.28 Comm | 0.83843 | 0.83843 | 0.83843 | 0.0 | 1.92 Output | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.00 Modify | 0.0033674 | 0.0033674 | 0.0033674 | 0.0 | 0.01 Other | | 1.824 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 350 Dangerous builds = 280 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 391215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391215 -198.0713 -198.0713 10.620543 -50.025191 26.816431 55.07039 -198.0713 0 391300 -198.07176 -198.07176 1.7943977 -0.7278064 1.9926478 4.1183516 -198.07176 0 391400 -198.07178 -198.07178 -0.012078375 1.348779 1.4757773 -2.8607914 -198.07178 0 391500 -198.07179 -198.07179 -0.24553454 0.1870771 -0.56580434 -0.35787639 -198.07179 0 391600 -198.07179 -198.07179 0.008282883 0.051827515 0.018040752 -0.045019618 -198.07179 0 391700 -198.07179 -198.07179 -0.033866881 -0.048808458 -0.019999288 -0.032792898 -198.07179 0 391800 -198.07179 -198.07179 -0.0075786287 -0.013044069 -0.0068914376 -0.0028003795 -198.07179 0 391900 -198.07179 -198.07179 -0.014962488 -0.0073709873 -0.018394607 -0.019121871 -198.07179 0 392000 -198.07179 -198.07179 -0.0073275036 -0.0040223375 -0.0013706193 -0.016589554 -198.07179 0 392100 -198.07179 -198.07179 0.0022882561 0.011866366 0.0015738357 -0.0065754328 -198.07179 0 392200 -198.07179 -198.07179 0.0040913475 0.015663186 0.0050528857 -0.0084420288 -198.07179 0 392300 -198.07179 -198.07179 0.00064431983 0.00054671645 0.00048915888 0.00089708417 -198.07179 0 392400 -198.07179 -198.07179 -0.00038023397 -0.00056429567 -0.0010613453 0.00048493909 -198.07179 0 392500 -198.07179 -198.07179 -0.00018973204 2.5049408e-05 -9.2289753e-05 -0.00050195577 -198.07179 0 392600 -198.07179 -198.07179 -0.00011187354 -0.00021247796 -0.00017854902 5.5406371e-05 -198.07179 0 392700 -198.07179 -198.07179 1.5171438e-05 -1.2033661e-05 6.2320686e-05 -4.7727118e-06 -198.07179 0 392800 -198.07179 -198.07179 1.2170776e-06 -5.2728529e-07 1.2408573e-06 2.9376609e-06 -198.07179 0 392900 -198.07179 -198.07179 9.3558579e-08 -1.2551313e-07 1.8546874e-07 2.2072013e-07 -198.07179 0 392950 -198.07179 -198.07179 7.0110158e-09 -1.0174714e-08 8.2519044e-08 -5.1311283e-08 -198.07179 0 Loop time of 56.5138 on 1 procs for 1735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.071302453 -198.07179127 -198.07179127 Force two-norm initial, final = 0.325256 1.18835e-09 Force max component initial, final = 0.224435 3.36279e-10 Final line search alpha, max atom move = 1 3.36279e-10 Iterations, force evaluations = 1735 3468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.336 | 51.336 | 51.336 | 0.0 | 90.84 Neigh | 2.0873 | 2.0873 | 2.0873 | 0.0 | 3.69 Comm | 0.59081 | 0.59081 | 0.59081 | 0.0 | 1.05 Output | 0.021153 | 0.021153 | 0.021153 | 0.0 | 0.04 Modify | 0.045788 | 0.045788 | 0.045788 | 0.0 | 0.08 Other | | 2.432 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 258 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 392950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392950 -198.04727 -198.04727 9.3839098 -40.427326 21.40858 47.170476 -198.04727 0 393000 -198.04759 -198.04759 -0.993517 -1.0614415 -0.44587621 -1.4732333 -198.04759 0 393100 -198.04761 -198.04761 0.59252055 0.76998741 -0.18075395 1.1883282 -198.04761 0 393200 -198.04761 -198.04761 -0.021088411 -0.013107265 -0.018968712 -0.031189257 -198.04761 0 393300 -198.04761 -198.04761 0.00045787248 0.015976292 -0.071000673 0.056397999 -198.04761 0 393400 -198.04761 -198.04761 -0.013816563 -0.0053325057 -0.015643723 -0.02047346 -198.04761 0 393500 -198.04761 -198.04761 -0.00014269707 -0.0028437478 -0.008098411 0.010514068 -198.04761 0 393600 -198.04761 -198.04761 0.0043228162 0.0058260502 0.005074508 0.0020678905 -198.04761 0 393700 -198.04761 -198.04761 -0.0029755048 -0.0023994842 0.0042028188 -0.010729849 -198.04761 0 393800 -198.04761 -198.04761 -0.00063921509 -0.00021733813 -0.0010488215 -0.00065148561 -198.04761 0 393820 -198.04761 -198.04761 -9.2958681e-05 -0.00023698392 0.00024240818 -0.0002843003 -198.04761 0 Loop time of 28.2126 on 1 procs for 870 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.047274874 -198.047609812 -198.047609812 Force two-norm initial, final = 0.270209 2.49929e-06 Force max component initial, final = 0.192259 1.15866e-06 Final line search alpha, max atom move = 1 1.15866e-06 Iterations, force evaluations = 870 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.821 | 25.821 | 25.821 | 0.0 | 91.52 Neigh | 0.72699 | 0.72699 | 0.72699 | 0.0 | 2.58 Comm | 0.35597 | 0.35597 | 0.35597 | 0.0 | 1.26 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0026026 | 0.0026026 | 0.0026026 | 0.0 | 0.01 Other | | 1.305 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 120 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 : 393820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393820 -198.03034 -198.03034 7.5165264 -26.677436 15.746895 33.48012 -198.03034 0 393900 -198.0305 -198.0305 0.77365873 -0.93311674 0.46157426 2.7925187 -198.0305 0 394000 -198.0305 -198.0305 -0.20878352 0.70745934 -0.17706119 -1.1567487 -198.0305 0 394100 -198.03051 -198.03051 -0.26030584 -0.089940689 -0.31230516 -0.37867167 -198.03051 0 394200 -198.03051 -198.03051 -0.037080306 0.0036799893 -0.037461903 -0.077459004 -198.03051 0 394300 -198.03051 -198.03051 0.007106735 0.024551107 0.080373651 -0.083604553 -198.03051 0 394400 -198.03051 -198.03051 0.00013283178 0.00078583332 0.00015838044 -0.0005457184 -198.03051 0 394500 -198.03051 -198.03051 -0.00053983288 -0.0046409051 3.8704593e-05 0.0029827019 -198.03051 0 394600 -198.03051 -198.03051 1.9624761e-05 0.00016926394 0.0016180048 -0.0017283945 -198.03051 0 394700 -198.03051 -198.03051 -8.4445059e-08 2.5993213e-08 -4.3507315e-10 -2.7889332e-07 -198.03051 0 394706 -198.03051 -198.03051 1.6326653e-09 5.9986533e-09 8.6104501e-09 -9.7111076e-09 -198.03051 0 Loop time of 28.5177 on 1 procs for 886 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.030335559 -198.030505404 -198.030505404 Force two-norm initial, final = 0.187685 6.68607e-10 Force max component initial, final = 0.136472 1.75153e-10 Final line search alpha, max atom move = 0.5 8.75767e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.996 | 25.996 | 25.996 | 0.0 | 91.16 Neigh | 0.9706 | 0.9706 | 0.9706 | 0.0 | 3.40 Comm | 0.26558 | 0.26558 | 0.26558 | 0.0 | 0.93 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.0024426 | 0.0024426 | 0.0024426 | 0.0 | 0.01 Other | | 1.283 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 100 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 : 394706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394706 -198.02153 -198.02153 3.2522297 -14.562087 7.1880216 17.130754 -198.02153 0 394800 -198.02158 -198.02158 -0.64423334 -0.72691587 0.1753729 -1.3811571 -198.02158 0 394900 -198.02158 -198.02158 0.54253738 -0.068105469 0.64727797 1.0484396 -198.02158 0 395000 -198.02158 -198.02158 0.024496942 0.036897946 0.25045317 -0.21386029 -198.02158 0 395100 -198.02158 -198.02158 0.001091471 0.031647287 -0.01974195 -0.0086309244 -198.02158 0 395200 -198.02158 -198.02158 0.062495319 0.092813719 0.026958044 0.067714194 -198.02158 0 395300 -198.02158 -198.02158 0.033579705 0.015401461 0.074615056 0.010722598 -198.02158 0 395400 -198.02158 -198.02158 8.4822321e-06 0.00054795174 -0.00050820053 -1.4304512e-05 -198.02158 0 395426 -198.02158 -198.02158 7.2254473e-07 -2.0158121e-06 2.244438e-06 1.9390083e-06 -198.02158 0 Loop time of 22.8334 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.021530006 -198.021581048 -198.021581048 Force two-norm initial, final = 0.0971797 5.04084e-07 Force max component initial, final = 0.0698332 1.02014e-07 Final line search alpha, max atom move = 0.5 5.10071e-08 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.238 | 21.238 | 21.238 | 0.0 | 93.01 Neigh | 0.42928 | 0.42928 | 0.42928 | 0.0 | 1.88 Comm | 0.38881 | 0.38881 | 0.38881 | 0.0 | 1.70 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0019927 | 0.0019927 | 0.0019927 | 0.0 | 0.01 Other | | 0.7754 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 395426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395426 -198.02154 -198.02154 -0.30282294 0.29467019 -0.37548625 -0.82765276 -198.02154 0 395500 -198.02154 -198.02154 -0.024666276 -0.06380408 -0.076268382 0.066073635 -198.02154 0 395600 -198.02154 -198.02154 0.078390846 -0.15008857 -0.064983198 0.4502443 -198.02154 0 395700 -198.02154 -198.02154 -0.033571105 -0.022096967 -0.05540936 -0.023206989 -198.02154 0 395800 -198.02154 -198.02154 0.00011077338 0.0022911476 0.00047655701 -0.0024353845 -198.02154 0 395900 -198.02154 -198.02154 -0.00085042309 0.0010244587 -0.0039134004 0.00033767243 -198.02154 0 396000 -198.02154 -198.02154 -1.7432136e-05 -1.6786145e-05 -5.5739454e-05 2.0229192e-05 -198.02154 0 396081 -198.02154 -198.02154 -3.2089254e-06 -5.3221862e-06 -6.9438147e-06 2.6392248e-06 -198.02154 0 Loop time of 20.3964 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 = -198.021537193 -198.021540859 -198.021540859 Force two-norm initial, final = 0.00539007 3.84999e-08 Force max component initial, final = 0.00337403 2.83073e-08 Final line search alpha, max atom move = 1 2.83073e-08 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.237 | 19.237 | 19.237 | 0.0 | 94.31 Neigh | 0.082025 | 0.082025 | 0.082025 | 0.0 | 0.40 Comm | 0.18863 | 0.18863 | 0.18863 | 0.0 | 0.92 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.022033 | 0.022033 | 0.022033 | 0.0 | 0.11 Other | | 0.8668 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 6 Dangerous builds = 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 : 396081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396081 -198.03036 -198.03036 -4.6027129 12.39667 -8.0946467 -18.110162 -198.03036 0 396100 -198.0304 -198.0304 0.825176 0.69766548 -0.93993567 2.7177982 -198.0304 0 396200 -198.0304 -198.0304 0.29563191 0.26548222 0.56599368 0.055419832 -198.0304 0 396300 -198.03041 -198.03041 0.16400776 0.027487047 -0.16224476 0.626781 -198.03041 0 396400 -198.03041 -198.03041 -0.031020905 -0.016024456 -0.017101212 -0.059937047 -198.03041 0 396500 -198.03041 -198.03041 0.0039817693 0.0093666381 0.0043542227 -0.0017755529 -198.03041 0 396600 -198.03041 -198.03041 0.0055212064 0.019333185 0.0067015291 -0.0094710952 -198.03041 0 396700 -198.03041 -198.03041 0.0038917085 -0.0011486464 -0.0024823596 0.015306132 -198.03041 0 396800 -198.03041 -198.03041 0.039718243 0.053694334 -0.032493059 0.097953456 -198.03041 0 396900 -198.03041 -198.03041 0.0039439916 0.0039194153 0.00069177507 0.0072207845 -198.03041 0 397000 -198.03041 -198.03041 -0.00033767595 9.074374e-05 -0.00032811073 -0.00077566085 -198.03041 0 397100 -198.03041 -198.03041 2.5661415e-05 2.4635676e-05 -1.8886795e-05 7.1235365e-05 -198.03041 0 397200 -198.03041 -198.03041 -4.5468551e-08 -8.1809177e-07 7.7267663e-07 -9.0990514e-08 -198.03041 0 397300 -198.03041 -198.03041 -2.6644421e-08 -3.4915607e-08 -9.1466542e-09 -3.5871002e-08 -198.03041 0 397400 -198.03041 -198.03041 1.0830335e-09 -5.8804754e-10 -9.6313337e-10 4.8002813e-09 -198.03041 0 397424 -198.03041 -198.03041 -2.5352055e-10 -1.275245e-09 -2.4994585e-11 5.3967792e-10 -198.03041 0 Loop time of 42.1397 on 1 procs for 1343 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.030360608 -198.030406866 -198.030406866 Force two-norm initial, final = 0.0962389 9.69183e-12 Force max component initial, final = 0.0738282 5.19812e-12 Final line search alpha, max atom move = 1 5.19812e-12 Iterations, force evaluations = 1343 2686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.094 | 39.094 | 39.094 | 0.0 | 92.77 Neigh | 0.3864 | 0.3864 | 0.3864 | 0.0 | 0.92 Comm | 0.75303 | 0.75303 | 0.75303 | 0.0 | 1.79 Output | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.00 Modify | 0.0034146 | 0.0034146 | 0.0034146 | 0.0 | 0.01 Other | | 1.902 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 397424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397424 -198.04735 -198.04735 -6.5429889 25.833809 -13.816443 -31.646332 -198.04735 0 397500 -198.0475 -198.0475 -0.16923508 0.15423235 0.29513144 -0.95706902 -198.0475 0 397600 -198.04751 -198.04751 -1.232777 -1.4136171 -1.5694293 -0.71528461 -198.04751 0 397700 -198.04751 -198.04751 -0.0021443151 0.15677724 0.14726799 -0.31047818 -198.04751 0 397800 -198.04751 -198.04751 -0.24783321 -0.39243561 -0.33182688 -0.019237144 -198.04751 0 397900 -198.04751 -198.04751 0.00053657471 -0.031639884 -0.014069752 0.04731936 -198.04751 0 398000 -198.04751 -198.04751 -0.002268491 0.033996138 0.0037389787 -0.044540589 -198.04751 0 398100 -198.04751 -198.04751 -0.00016731378 -0.00014301874 -0.00013048372 -0.00022843888 -198.04751 0 398198 -198.04751 -198.04751 1.2217591e-08 -2.2524439e-07 -1.0292027e-07 3.6481744e-07 -198.04751 0 Loop time of 24.7794 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.047348568 -198.047507426 -198.047507426 Force two-norm initial, final = 0.177497 7.18811e-09 Force max component initial, final = 0.129004 1.48724e-09 Final line search alpha, max atom move = 0.5 7.43619e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.423 | 22.423 | 22.423 | 0.0 | 90.49 Neigh | 0.7085 | 0.7085 | 0.7085 | 0.0 | 2.86 Comm | 0.42017 | 0.42017 | 0.42017 | 0.0 | 1.70 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.0017812 | 0.0017812 | 0.0017812 | 0.0 | 0.01 Other | | 1.226 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 398198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398198 -198.07139 -198.07139 -8.5586731 38.806249 -19.932232 -44.550037 -198.07139 0 398200 -198.07143 -198.07143 -3.6503828 -7.9700416 -4.4531287 1.472022 -198.07143 0 398300 -198.07169 -198.07169 2.0888471 1.2499373 2.897906 2.118698 -198.07169 0 398400 -198.0717 -198.0717 -0.94423735 -1.2171344 0.79135784 -2.4069355 -198.0717 0 398500 -198.0717 -198.0717 0.57513605 0.042569667 0.19531966 1.4875188 -198.0717 0 398600 -198.0717 -198.0717 0.0084780846 -0.02457272 0.029400527 0.020606448 -198.0717 0 398700 -198.0717 -198.0717 -0.0052237321 -0.010004254 0.011482808 -0.01714975 -198.0717 0 398800 -198.0717 -198.0717 -0.0014625141 0.028222585 -0.022357919 -0.010252209 -198.0717 0 398900 -198.0717 -198.0717 0.0007626448 0.00063266584 0.0012034714 0.00045179714 -198.0717 0 398911 -198.0717 -198.0717 -1.9643576e-06 3.0862583e-05 -1.4875775e-05 -2.1879881e-05 -198.0717 0 Loop time of 23.1799 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.071390008 -198.071703194 -198.071703194 Force two-norm initial, final = 0.256483 2.86507e-06 Force max component initial, final = 0.181594 6.10556e-07 Final line search alpha, max atom move = 0.5 3.05278e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.758 | 20.758 | 20.758 | 0.0 | 89.55 Neigh | 0.91492 | 0.91492 | 0.91492 | 0.0 | 3.95 Comm | 0.41447 | 0.41447 | 0.41447 | 0.0 | 1.79 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.021978 | 0.021978 | 0.021978 | 0.0 | 0.09 Other | | 1.07 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398911 -198.10086 -198.10086 -10.26991 48.338846 -25.768074 -53.380502 -198.10086 0 399000 -198.10131 -198.10131 -0.010336248 -0.18127057 -3.2462805 3.3965423 -198.10131 0 399100 -198.10132 -198.10132 1.1828697 1.3730558 0.69752542 1.478028 -198.10132 0 399200 -198.10133 -198.10133 0.04794384 0.10824319 0.057273317 -0.021684987 -198.10133 0 399300 -198.10133 -198.10133 0.0059360828 0.0040122116 0.0063488954 0.0074471414 -198.10133 0 399400 -198.10133 -198.10133 -0.010268866 -0.010734441 -0.02532944 0.0052572818 -198.10133 0 399500 -198.10133 -198.10133 0.012069121 0.0251984 0.024501632 -0.013492669 -198.10133 0 399600 -198.10133 -198.10133 -0.0049372097 -0.017844024 -0.0036502853 0.0066826805 -198.10133 0 399700 -198.10133 -198.10133 -3.7710918e-05 0.00015520612 -0.00013059464 -0.00013774423 -198.10133 0 399704 -198.10133 -198.10133 4.8184084e-07 1.0529925e-06 -7.9029243e-07 1.1828225e-06 -198.10133 0 Loop time of 25.8268 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.100855174 -198.101325616 -198.101325616 Force two-norm initial, final = 0.314565 1.80989e-06 Force max component initial, final = 0.217569 4.46962e-07 Final line search alpha, max atom move = 0.5 2.23481e-07 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.465 | 23.465 | 23.465 | 0.0 | 90.86 Neigh | 1.0066 | 1.0066 | 1.0066 | 0.0 | 3.90 Comm | 0.3617 | 0.3617 | 0.3617 | 0.0 | 1.40 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.001843 | 0.001843 | 0.001843 | 0.0 | 0.01 Other | | 0.9907 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 138 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 : 399704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399704 -198.13341 -198.13341 -10.921016 56.169394 -30.820223 -58.112219 -198.13341 0 399800 -198.13397 -198.13397 2.2178374 1.238763 2.4182732 2.9964759 -198.13397 0 399900 -198.13399 -198.13399 -0.094936916 0.15582851 0.15586984 -0.59650909 -198.13399 0 400000 -198.13399 -198.13399 -0.02667062 -0.019801776 -0.026375249 -0.033834834 -198.13399 0 400100 -198.13399 -198.13399 -0.050184956 -0.095071541 0.21988798 -0.27537131 -198.13399 0 400200 -198.13399 -198.13399 -0.00048005636 -0.004341429 -0.0019745589 0.0048758189 -198.13399 0 400300 -198.13399 -198.13399 -1.8999628e-05 -1.5540306e-05 -1.747412e-05 -2.3984457e-05 -198.13399 0 400400 -198.13399 -198.13399 -8.3966974e-08 3.0168372e-08 -1.611359e-08 -2.6595571e-07 -198.13399 0 400500 -198.13399 -198.13399 3.84852e-08 9.9782729e-08 8.4085948e-08 -6.8413077e-08 -198.13399 0 400600 -198.13399 -198.13399 -2.615222e-07 -3.1836315e-07 -2.8807474e-07 -1.781287e-07 -198.13399 0 400700 -198.13399 -198.13399 4.1449371e-09 1.9879846e-09 2.5731693e-09 7.8736575e-09 -198.13399 0 400800 -198.13399 -198.13399 -1.2742203e-08 -3.689263e-09 -1.8387943e-08 -1.6149404e-08 -198.13399 0 400809 -198.13399 -198.13399 5.8926781e-10 1.8335298e-09 9.1989822e-10 -9.8562459e-10 -198.13399 0 Loop time of 35.998 on 1 procs for 1105 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.133414058 -198.13399343 -198.13399343 Force two-norm initial, final = 0.355543 1.25019e-11 Force max component initial, final = 0.236832 7.46927e-12 Final line search alpha, max atom move = 1 7.46927e-12 Iterations, force evaluations = 1105 2209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.279 | 32.279 | 32.279 | 0.0 | 89.67 Neigh | 1.4496 | 1.4496 | 1.4496 | 0.0 | 4.03 Comm | 0.71597 | 0.71597 | 0.71597 | 0.0 | 1.99 Output | 0.041126 | 0.041126 | 0.041126 | 0.0 | 0.11 Modify | 0.0027311 | 0.0027311 | 0.0027311 | 0.0 | 0.01 Other | | 1.509 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 180 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400809 -198.16606 -198.16606 -10.552928 60.929587 -34.97799 -57.610379 -198.16606 0 400900 -198.16665 -198.16665 4.5212664 3.5564957 5.8069483 4.2003552 -198.16665 0 401000 -198.16666 -198.16666 -0.013162766 0.07773268 0.061690358 -0.17891134 -198.16666 0 401100 -198.16666 -198.16666 0.076758859 0.038844128 0.11025182 0.081180634 -198.16666 0 401200 -198.16666 -198.16666 0.039579323 0.089894768 0.15617008 -0.12732688 -198.16666 0 401300 -198.16666 -198.16666 0.0034893732 0.01117911 -0.0014792116 0.00076822177 -198.16666 0 401400 -198.16666 -198.16666 0.007320757 0.006550586 0.0040135927 0.011398092 -198.16666 0 401411 -198.16666 -198.16666 -0.00024230648 0.0042254423 -0.0025570592 -0.0023953026 -198.16666 0 Loop time of 19.6291 on 1 procs for 602 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.166061049 -198.16665664 -198.16665664 Force two-norm initial, final = 0.373129 2.78276e-05 Force max component initial, final = 0.248289 1.72109e-05 Final line search alpha, max atom move = 1 1.72109e-05 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.958 | 17.958 | 17.958 | 0.0 | 91.49 Neigh | 0.69019 | 0.69019 | 0.69019 | 0.0 | 3.52 Comm | 0.291 | 0.291 | 0.291 | 0.0 | 1.48 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.0015566 | 0.0015566 | 0.0015566 | 0.0 | 0.01 Other | | 0.6879 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 401411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401411 -198.19531 -198.19531 -9.5908147 59.722287 -38.5511 -49.943631 -198.19531 0 401500 -198.19579 -198.19579 -1.7497596 0.54465967 0.43640269 -6.2303412 -198.19579 0 401600 -198.1958 -198.1958 0.497307 0.55291059 0.52583844 0.41317198 -198.1958 0 401700 -198.1958 -198.1958 0.092899949 0.17839519 0.16925454 -0.06894989 -198.1958 0 401800 -198.1958 -198.1958 -0.13053461 -0.06981666 -0.075271082 -0.24651608 -198.1958 0 401900 -198.1958 -198.1958 -0.0024462827 0.0039249411 0.0035167981 -0.014780587 -198.1958 0 402000 -198.1958 -198.1958 0.0019355804 0.0028835344 -0.015022098 0.017945305 -198.1958 0 402100 -198.1958 -198.1958 0.00016818724 -0.0018201998 0.0018460347 0.00047872683 -198.1958 0 402173 -198.1958 -198.1958 -0.00045455899 -0.00056583665 -0.00025590436 -0.00054193595 -198.1958 0 Loop time of 24.5758 on 1 procs for 762 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.195310127 -198.195804603 -198.195804603 Force two-norm initial, final = 0.356418 4.32329e-06 Force max component initial, final = 0.243345 2.30452e-06 Final line search alpha, max atom move = 1 2.30452e-06 Iterations, force evaluations = 762 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.131 | 22.131 | 22.131 | 0.0 | 90.05 Neigh | 0.89012 | 0.89012 | 0.89012 | 0.0 | 3.62 Comm | 0.43798 | 0.43798 | 0.43798 | 0.0 | 1.78 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.02226 | 0.02226 | 0.02226 | 0.0 | 0.09 Other | | 1.094 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 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 : 402173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402173 -198.21737 -198.21737 -6.7113904 58.109162 -39.385622 -38.857711 -198.21737 0 402200 -198.21765 -198.21765 0.059548847 0.42533405 1.0367457 -1.2834332 -198.21765 0 402300 -198.21768 -198.21768 0.46198421 0.48877172 0.54667677 0.35050414 -198.21768 0 402400 -198.21768 -198.21768 0.12648285 0.034455319 0.059734922 0.2852583 -198.21768 0 402500 -198.21768 -198.21768 0.17036384 0.089551675 0.079120582 0.34241927 -198.21768 0 402600 -198.21768 -198.21768 -0.018054317 -0.091303758 0.024006957 0.013133849 -198.21768 0 402700 -198.21768 -198.21768 -0.0097124021 -0.027742564 -0.016001208 0.014606565 -198.21768 0 402800 -198.21768 -198.21768 -0.12665147 -0.034188928 -0.041422069 -0.3043434 -198.21768 0 402900 -198.21768 -198.21768 0.0031469405 0.0080017553 0.0012010248 0.00023804125 -198.21768 0 403000 -198.21768 -198.21768 -0.00046053182 -0.00097545978 0.00081911933 -0.001225255 -198.21768 0 403100 -198.21768 -198.21768 -5.3403358e-05 -7.4854179e-05 -9.0906792e-05 5.5508962e-06 -198.21768 0 403200 -198.21768 -198.21768 7.8799327e-07 8.7064446e-09 -1.9581781e-07 2.5510912e-06 -198.21768 0 403300 -198.21768 -198.21768 4.9808781e-09 1.016935e-07 -9.5966002e-08 9.2151377e-09 -198.21768 0 403400 -198.21768 -198.21768 9.0275838e-10 9.0714914e-10 9.7811755e-10 8.2300845e-10 -198.21768 0 403417 -198.21768 -198.21768 8.7714598e-10 -2.8113557e-09 -2.8081852e-11 5.4708755e-09 -198.21768 0 Loop time of 39.484 on 1 procs for 1244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.217368498 -198.21768445 -198.21768445 Force two-norm initial, final = 0.328413 2.5219e-11 Force max component initial, final = 0.236752 2.2292e-11 Final line search alpha, max atom move = 1 2.2292e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.401 | 36.401 | 36.401 | 0.0 | 92.19 Neigh | 0.50586 | 0.50586 | 0.50586 | 0.0 | 1.28 Comm | 0.72158 | 0.72158 | 0.72158 | 0.0 | 1.83 Output | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.00 Modify | 0.023632 | 0.023632 | 0.023632 | 0.0 | 0.06 Other | | 1.831 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 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 : 403417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403417 -198.22845 -198.22845 -4.1619466 48.359186 -40.209631 -20.635395 -198.22845 0 403500 -198.22857 -198.22857 -0.94646066 -0.36332531 -0.25419017 -2.2218665 -198.22857 0 403600 -198.22858 -198.22858 -0.633118 -0.94726175 -0.92977486 -0.0223174 -198.22858 0 403700 -198.22858 -198.22858 -0.19553631 -0.33645823 -0.3316077 0.081456989 -198.22858 0 403800 -198.22858 -198.22858 -0.12495085 0.049260427 0.046030606 -0.47014359 -198.22858 0 403900 -198.22858 -198.22858 0.95400383 1.17607 0.79202864 0.8939128 -198.22858 0 404000 -198.22858 -198.22858 -0.089839866 -0.043703172 -0.067165845 -0.15865058 -198.22858 0 404100 -198.22858 -198.22858 -0.095781366 -0.085024313 -0.028827683 -0.1734921 -198.22858 0 404200 -198.22858 -198.22858 0.060912499 0.011953841 0.02801809 0.14276557 -198.22858 0 404300 -198.22858 -198.22858 -0.020216411 -0.029562326 -0.029415864 -0.0016710411 -198.22858 0 404400 -198.22858 -198.22858 -0.021407661 -0.01092859 -0.0111542 -0.042140193 -198.22858 0 404500 -198.22858 -198.22858 0.00077105301 -0.031446499 -0.00057613261 0.034335791 -198.22858 0 404600 -198.22858 -198.22858 -0.0025898663 0.00078316389 -0.00091815614 -0.0076346065 -198.22858 0 404700 -198.22858 -198.22858 -0.00019481049 -0.00018743511 -0.0001693746 -0.00022762176 -198.22858 0 404716 -198.22858 -198.22858 4.3461292e-06 2.3252422e-05 -1.2201544e-05 1.9875096e-06 -198.22858 0 Loop time of 41.0138 on 1 procs for 1299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.228453653 -198.228580671 -198.228580671 Force two-norm initial, final = 0.270185 1.94242e-06 Force max component initial, final = 0.197016 3.36587e-07 Final line search alpha, max atom move = 0.5 1.68293e-07 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.786 | 37.786 | 37.786 | 0.0 | 92.13 Neigh | 0.5868 | 0.5868 | 0.5868 | 0.0 | 1.43 Comm | 0.75918 | 0.75918 | 0.75918 | 0.0 | 1.85 Output | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.00 Modify | 0.0033302 | 0.0033302 | 0.0033302 | 0.0 | 0.01 Other | | 1.878 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 60 Dangerous builds = 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 : 404716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404716 -198.22546 -198.22546 1.9050852 38.336276 -37.392498 4.771478 -198.22546 0 404800 -198.22551 -198.22551 -0.25933802 -0.34506279 -0.30629495 -0.12665631 -198.22551 0 404900 -198.22551 -198.22551 -0.16387376 -0.40570087 -0.46213729 0.37621687 -198.22551 0 405000 -198.22551 -198.22551 -0.10170018 -0.044630983 0.01221046 -0.27268002 -198.22551 0 405100 -198.22551 -198.22551 -0.0060079062 -0.0068127001 -0.0031170034 -0.0080940151 -198.22551 0 405200 -198.22551 -198.22551 -0.012550999 -0.017354155 -0.0060672995 -0.014231542 -198.22551 0 405300 -198.22551 -198.22551 0.0036611891 -0.0036132672 0.0038403091 0.010756525 -198.22551 0 405400 -198.22551 -198.22551 0.00018994647 0.00014123756 -0.00016728703 0.00059588889 -198.22551 0 405500 -198.22551 -198.22551 -1.1825293e-08 -5.1284336e-07 9.7534675e-08 3.798328e-07 -198.22551 0 405590 -198.22551 -198.22551 6.7691557e-10 -1.6290381e-09 -7.1086051e-10 4.3706453e-09 -198.22551 0 Loop time of 27.2219 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.225460871 -198.225514899 -198.225514899 Force two-norm initial, final = 0.21915 4.15644e-11 Force max component initial, final = 0.156179 1.78063e-11 Final line search alpha, max atom move = 1 1.78063e-11 Iterations, force evaluations = 874 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.48 | 25.48 | 25.48 | 0.0 | 93.60 Neigh | 0.21031 | 0.21031 | 0.21031 | 0.0 | 0.77 Comm | 0.36091 | 0.36091 | 0.36091 | 0.0 | 1.33 Output | 0.00035882 | 0.00035882 | 0.00035882 | 0.0 | 0.00 Modify | 0.022511 | 0.022511 | 0.022511 | 0.0 | 0.08 Other | | 1.148 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 405590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405590 -198.2067 -198.2067 5.197863 20.356611 -35.127965 30.364943 -198.2067 0 405600 -198.20684 -198.20684 -0.75866903 -15.197459 0.33476509 12.586687 -198.20684 0 405700 -198.20689 -198.20689 -0.83976272 0.5265771 -0.21406646 -2.8317988 -198.20689 0 405800 -198.2069 -198.2069 -0.54657949 -0.24257369 -0.18217132 -1.2149935 -198.2069 0 405900 -198.2069 -198.2069 -0.34185473 -0.1610016 -0.18136496 -0.68319763 -198.2069 0 406000 -198.2069 -198.2069 -0.29135212 -0.41289033 -0.26013569 -0.20103034 -198.2069 0 406100 -198.2069 -198.2069 0.088077658 0.064896547 0.083183599 0.11615283 -198.2069 0 406200 -198.2069 -198.2069 0.0012016031 0.0029850301 0.021218742 -0.020598963 -198.2069 0 406300 -198.2069 -198.2069 -0.013699246 -0.0080479114 -0.020069465 -0.012980363 -198.2069 0 406400 -198.2069 -198.2069 0.00028785469 0.00014082993 0.00049403931 0.00022869484 -198.2069 0 406500 -198.2069 -198.2069 -1.2922088e-05 -1.5558817e-05 -1.5184837e-05 -8.0226118e-06 -198.2069 0 406600 -198.2069 -198.2069 2.7796302e-09 3.6695307e-08 -2.6747422e-08 -1.608994e-09 -198.2069 0 406635 -198.2069 -198.2069 1.074018e-07 1.3351823e-07 8.920409e-08 9.9483088e-08 -198.2069 0 Loop time of 33.1418 on 1 procs for 1045 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 = -198.206702385 -198.206897031 -198.206897031 Force two-norm initial, final = 0.208369 7.72132e-10 Force max component initial, final = 0.143124 5.4396e-10 Final line search alpha, max atom move = 1 5.4396e-10 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.903 | 30.903 | 30.903 | 0.0 | 93.24 Neigh | 0.5432 | 0.5432 | 0.5432 | 0.0 | 1.64 Comm | 0.43131 | 0.43131 | 0.43131 | 0.0 | 1.30 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.022894 | 0.022894 | 0.022894 | 0.0 | 0.07 Other | | 1.241 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 406635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406635 -198.17206 -198.17206 12.198803 4.7713504 -30.628524 62.453584 -198.17206 0 406700 -198.17266 -198.17266 0.47127438 3.6711895 -3.0717774 0.81441107 -198.17266 0 406800 -198.17269 -198.17269 -2.0002934 -4.1634914 -1.1349417 -0.70244709 -198.17269 0 406900 -198.17269 -198.17269 0.17689691 0.27180162 0.25747263 0.0014164768 -198.17269 0 407000 -198.17269 -198.17269 -0.042977588 -0.066663091 -0.02621205 -0.036057624 -198.17269 0 407100 -198.17269 -198.17269 -0.094661726 -0.301063 -0.042989488 0.06006731 -198.17269 0 407200 -198.17269 -198.17269 -0.069183352 -0.13939478 -0.052618239 -0.015537035 -198.17269 0 407300 -198.17269 -198.17269 0.006859222 0.011898127 0.0055904979 0.0030890414 -198.17269 0 407400 -198.17269 -198.17269 0.011677427 0.03165222 -0.0013717683 0.0047518292 -198.17269 0 407500 -198.17269 -198.17269 5.1796004e-06 2.5599683e-05 -4.0054905e-05 2.9994023e-05 -198.17269 0 407600 -198.17269 -198.17269 -1.2737555e-05 -1.1707505e-05 -1.6211572e-05 -1.0293588e-05 -198.17269 0 407700 -198.17269 -198.17269 -8.1243993e-08 -1.4856458e-06 1.391312e-06 -1.4939817e-07 -198.17269 0 407708 -198.17269 -198.17269 4.5539732e-08 1.9350253e-07 -1.078997e-07 5.1016374e-08 -198.17269 0 Loop time of 34.6312 on 1 procs for 1073 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 = -198.172061898 -198.172693413 -198.172693413 Force two-norm initial, final = 0.288522 3.08622e-09 Force max component initial, final = 0.25447 7.88516e-10 Final line search alpha, max atom move = 0.5 3.94258e-10 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.904 | 31.904 | 31.904 | 0.0 | 92.13 Neigh | 0.7275 | 0.7275 | 0.7275 | 0.0 | 2.10 Comm | 0.5304 | 0.5304 | 0.5304 | 0.0 | 1.53 Output | 0.00054264 | 0.00054264 | 0.00054264 | 0.0 | 0.00 Modify | 0.0028367 | 0.0028367 | 0.0028367 | 0.0 | 0.01 Other | | 1.466 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 407708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407708 -198.12341 -198.12341 16.461101 -12.712701 -25.526826 87.622829 -198.12341 0 407800 -198.12454 -198.12454 0.91883209 2.9825958 -4.961074 4.7349745 -198.12454 0 407900 -198.12462 -198.12462 -1.7665206 -3.2388912 2.5217518 -4.5824223 -198.12462 0 408000 -198.12463 -198.12463 -0.22029314 -0.82144715 -0.2211703 0.38173802 -198.12463 0 408100 -198.12463 -198.12463 0.24027157 0.25352394 0.19623636 0.27105439 -198.12463 0 408200 -198.12463 -198.12463 0.15421706 0.12068696 0.090950306 0.25101392 -198.12463 0 408300 -198.12463 -198.12463 -0.029556748 -0.052277873 -0.043665592 0.0072732194 -198.12463 0 408400 -198.12463 -198.12463 0.017299289 0.066304305 0.0055395937 -0.019946033 -198.12463 0 408500 -198.12463 -198.12463 0.0020787537 0.0016022417 0.0015350956 0.0030989237 -198.12463 0 408600 -198.12463 -198.12463 -0.0012778602 -0.0028528694 -0.0022636089 0.0012828977 -198.12463 0 408700 -198.12463 -198.12463 0.00091639783 -0.0021264674 -0.00088912741 0.0057647883 -198.12463 0 408770 -198.12463 -198.12463 0.00032470482 0.00033866278 0.00036411225 0.00027133943 -198.12463 0 Loop time of 34.4696 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.123405106 -198.124626732 -198.124626732 Force two-norm initial, final = 0.382199 6.64074e-06 Force max component initial, final = 0.357064 1.6364e-06 Final line search alpha, max atom move = 1 1.6364e-06 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.098 | 31.098 | 31.098 | 0.0 | 90.22 Neigh | 1.6575 | 1.6575 | 1.6575 | 0.0 | 4.81 Comm | 0.50593 | 0.50593 | 0.50593 | 0.0 | 1.47 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.022848 | 0.022848 | 0.022848 | 0.0 | 0.07 Other | | 1.185 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 197 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 408770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408770 -198.06392 -198.06392 21.072875 -28.492147 -20.28284 111.99361 -198.06392 0 408800 -198.06535 -198.06535 10.028884 12.380478 18.597704 -0.89153117 -198.06535 0 408900 -198.06567 -198.06567 -6.8345079 -1.6465514 -8.2913456 -10.565627 -198.06567 0 409000 -198.06574 -198.06574 0.78674193 -0.38277727 0.56268468 2.1803184 -198.06574 0 409100 -198.06576 -198.06576 0.85717389 0.15929186 1.0052271 1.4070027 -198.06576 0 409200 -198.06577 -198.06577 0.096048226 -0.003251981 -0.40794518 0.69934184 -198.06577 0 409300 -198.06577 -198.06577 0.19726098 0.14186786 0.088480738 0.36143435 -198.06577 0 409400 -198.06577 -198.06577 -0.16955228 -0.065859114 -0.27014399 -0.17265374 -198.06577 0 409500 -198.06577 -198.06577 -0.023890062 0.020997133 -0.13039897 0.037731654 -198.06577 0 409600 -198.06577 -198.06577 -0.010203684 0.14109558 -0.088181477 -0.083525157 -198.06577 0 409700 -198.06577 -198.06577 0.00090701752 -0.01721929 -0.015372718 0.035313061 -198.06577 0 409800 -198.06577 -198.06577 -0.0211515 -0.030778656 -0.024721283 -0.0079545623 -198.06577 0 409900 -198.06577 -198.06577 0.031694036 0.04429915 0.029818921 0.020964038 -198.06577 0 410000 -198.06577 -198.06577 -0.0011160045 -0.0020982484 -0.0044250435 0.0031752784 -198.06577 0 410100 -198.06577 -198.06577 0.0010524688 0.0098216162 -0.0052896718 -0.001374538 -198.06577 0 410200 -198.06577 -198.06577 2.5919089e-05 0.00017520828 0.00012731287 -0.00022476388 -198.06577 0 410300 -198.06577 -198.06577 -2.7689875e-07 -2.9440068e-07 -1.8458444e-07 -3.5171112e-07 -198.06577 0 410400 -198.06577 -198.06577 -7.4419195e-10 2.1926892e-09 -2.5083817e-09 -1.9168834e-09 -198.06577 0 410496 -198.06577 -198.06577 2.1402412e-09 2.7116224e-09 3.3919449e-09 3.1715621e-10 -198.06577 0 Loop time of 56.0812 on 1 procs for 1726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.063920931 -198.065767918 -198.065767918 Force two-norm initial, final = 0.486217 1.80095e-11 Force max component initial, final = 0.456446 1.38275e-11 Final line search alpha, max atom move = 1 1.38275e-11 Iterations, force evaluations = 1726 3448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.182 | 50.182 | 50.182 | 0.0 | 89.48 Neigh | 2.6162 | 2.6162 | 2.6162 | 0.0 | 4.66 Comm | 0.82739 | 0.82739 | 0.82739 | 0.0 | 1.48 Output | 0.00079393 | 0.00079393 | 0.00079393 | 0.0 | 0.00 Modify | 0.044512 | 0.044512 | 0.044512 | 0.0 | 0.08 Other | | 2.411 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 323 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410496 -197.99761 -197.99761 24.184294 -38.207677 -15.152381 125.91294 -197.99761 0 410500 -197.99866 -197.99866 -85.810299 -36.082035 -158.60861 -62.74025 -197.99866 0 410600 -197.99986 -197.99986 2.5886332 1.1561894 1.1219902 5.4877199 -197.99986 0 410700 -197.99991 -197.99991 2.0626472 8.1180691 2.2469541 -4.1770818 -197.99991 0 410800 -197.99992 -197.99992 -0.66043433 -0.88094502 0.97281373 -2.0731717 -197.99992 0 410900 -197.99993 -197.99993 -0.80880196 -1.5212476 -1.1889617 0.28380344 -197.99993 0 411000 -197.99993 -197.99993 -0.20275418 -0.13400577 -0.20318868 -0.2710681 -197.99993 0 411100 -197.99993 -197.99993 0.16264311 0.25355436 0.18905036 0.045324619 -197.99993 0 411200 -197.99993 -197.99993 -0.33147771 -0.94174717 0.060941498 -0.11362746 -197.99993 0 411300 -197.99993 -197.99993 -0.068870517 -0.11303493 -0.14767689 0.054100266 -197.99993 0 411400 -197.99993 -197.99993 -0.12739148 -0.060601965 -0.06676006 -0.25481241 -197.99993 0 411500 -197.99993 -197.99993 -0.18323784 -0.10876529 -0.1011536 -0.33979462 -197.99993 0 411600 -197.99993 -197.99993 0.19829104 0.20867325 0.24712589 0.13907397 -197.99993 0 411700 -197.99993 -197.99993 -0.081041094 -0.21266941 -0.1379795 0.10752562 -197.99993 0 411800 -197.99993 -197.99993 -0.10331605 -0.16016745 -0.12036662 -0.029414096 -197.99993 0 411900 -197.99993 -197.99993 0.012857848 0.0067489062 0.040270972 -0.0084463345 -197.99993 0 412000 -197.99993 -197.99993 -0.17681504 -0.15410914 -0.15480955 -0.22152643 -197.99993 0 412100 -197.99993 -197.99993 0.0149651 0.0082262628 -0.0089436493 0.045612688 -197.99993 0 412200 -197.99993 -197.99993 -0.0069720418 -0.0052006604 -0.0058931007 -0.0098223643 -197.99993 0 412266 -197.99993 -197.99993 -3.1174108e-05 0.0015243482 -0.0016792753 6.1404758e-05 -197.99993 0 Loop time of 57.0867 on 1 procs for 1770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.997613419 -197.999928707 -197.999928707 Force two-norm initial, final = 0.54898 9.37078e-06 Force max component initial, final = 0.513275 6.84583e-06 Final line search alpha, max atom move = 1 6.84583e-06 Iterations, force evaluations = 1770 3540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.631 | 51.631 | 51.631 | 0.0 | 90.44 Neigh | 2.3525 | 2.3525 | 2.3525 | 0.0 | 4.12 Comm | 0.6907 | 0.6907 | 0.6907 | 0.0 | 1.21 Output | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.00 Modify | 0.020372 | 0.020372 | 0.020372 | 0.0 | 0.04 Other | | 2.391 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 252 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 412266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412266 -197.92864 -197.92864 24.339876 -49.633082 -10.969147 133.62186 -197.92864 0 412300 -197.93087 -197.93087 18.507795 12.083236 23.315632 20.124516 -197.93087 0 412400 -197.93111 -197.93111 4.5150451 -1.0535852 4.4637693 10.134951 -197.93111 0 412500 -197.93115 -197.93115 -0.21348797 -0.32161886 -0.085963132 -0.23288192 -197.93115 0 412600 -197.93115 -197.93115 0.36512521 0.22665898 0.812201 0.056515654 -197.93115 0 412700 -197.93116 -197.93116 0.1101602 0.20139037 0.19562211 -0.066531887 -197.93116 0 412800 -197.93116 -197.93116 0.20605941 0.35810284 0.37406336 -0.11398796 -197.93116 0 412900 -197.93116 -197.93116 0.087289699 0.21662569 0.20694958 -0.16170617 -197.93116 0 413000 -197.93116 -197.93116 -0.0011448214 -0.040019996 -0.034986873 0.071572405 -197.93116 0 413100 -197.93116 -197.93116 -0.04174964 -0.077493229 -0.075338011 0.02758232 -197.93116 0 413200 -197.93116 -197.93116 -0.037788888 -0.076947993 -0.070121352 0.033702683 -197.93116 0 413300 -197.93116 -197.93116 -0.040910757 -0.089285783 -0.08725247 0.053805983 -197.93116 0 413400 -197.93116 -197.93116 -0.016738943 -0.019768412 -0.024800592 -0.0056478236 -197.93116 0 413500 -197.93116 -197.93116 -0.0085189273 -0.014082889 -0.013417858 0.001943965 -197.93116 0 413600 -197.93116 -197.93116 -0.0051677653 -0.0039050399 -0.0039601184 -0.0076381376 -197.93116 0 413700 -197.93116 -197.93116 -1.9246443e-05 -0.0011132648 -0.0022754145 0.00333094 -197.93116 0 413800 -197.93116 -197.93116 0.00048839243 0.00056336911 0.00041787731 0.00048393088 -197.93116 0 413900 -197.93116 -197.93116 6.1500641e-06 7.2002756e-06 -1.4032531e-05 2.5282447e-05 -197.93116 0 414000 -197.93116 -197.93116 1.410728e-07 1.5549932e-06 -1.3788301e-06 2.4705535e-07 -197.93116 0 414100 -197.93116 -197.93116 4.4679849e-08 2.4478977e-07 3.2108238e-07 -4.318326e-07 -197.93116 0 414185 -197.93116 -197.93116 4.4605642e-09 7.5624372e-09 2.1186291e-09 3.7006264e-09 -197.93116 0 Loop time of 61.3673 on 1 procs for 1919 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.928642194 -197.931157315 -197.931157315 Force two-norm initial, final = 0.592082 4.63822e-11 Force max component initial, final = 0.544739 3.08457e-11 Final line search alpha, max atom move = 1 3.08457e-11 Iterations, force evaluations = 1919 3838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.437 | 56.437 | 56.437 | 0.0 | 91.97 Neigh | 1.3554 | 1.3554 | 1.3554 | 0.0 | 2.21 Comm | 1.0706 | 1.0706 | 1.0706 | 0.0 | 1.74 Output | 0.00085163 | 0.00085163 | 0.00085163 | 0.0 | 0.00 Modify | 0.024656 | 0.024656 | 0.024656 | 0.0 | 0.04 Other | | 2.479 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 205 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 414185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414185 -197.86067 -197.86067 22.697014 -54.932226 -9.09912 132.12239 -197.86067 0 414200 -197.86261 -197.86261 -6.0116283 4.380773 -6.0270193 -16.388639 -197.86261 0 414300 -197.863 -197.863 4.8114798 1.1863199 -0.76290118 14.011021 -197.863 0 414400 -197.86308 -197.86308 1.3077241 3.6095842 0.14459185 0.16899628 -197.86308 0 414500 -197.8631 -197.8631 0.20971713 0.089380675 0.077301743 0.46246898 -197.8631 0 414600 -197.8631 -197.8631 -0.146026 0.019084232 -0.07493985 -0.38222239 -197.8631 0 414700 -197.8631 -197.8631 -0.11667184 -0.072537384 -0.060888495 -0.21658963 -197.8631 0 414800 -197.8631 -197.8631 -0.1138071 -0.073075686 -0.071163161 -0.19718247 -197.8631 0 414900 -197.8631 -197.8631 0.031304765 0.048493328 0.063181826 -0.01776086 -197.8631 0 415000 -197.8631 -197.8631 0.0066005752 0.010991253 0.0029716004 0.005838872 -197.8631 0 415100 -197.8631 -197.8631 0.015558523 0.0072038786 0.013462309 0.026009382 -197.8631 0 415200 -197.8631 -197.8631 -0.010116494 -0.036634469 -0.018199605 0.024484591 -197.8631 0 415300 -197.8631 -197.8631 1.293328e-05 -6.398914e-05 7.2148182e-05 3.0640797e-05 -197.8631 0 415400 -197.8631 -197.8631 1.2275489e-05 1.1422994e-05 1.1351315e-05 1.4052157e-05 -197.8631 0 415500 -197.8631 -197.8631 -1.5417204e-06 -2.6032764e-06 -3.3510782e-06 1.3291935e-06 -197.8631 0 415600 -197.8631 -197.8631 5.7612985e-07 1.2703306e-06 -2.8414908e-07 7.4220808e-07 -197.8631 0 415638 -197.8631 -197.8631 -3.1842577e-09 -5.8975897e-09 -5.6365175e-10 -3.0915317e-09 -197.8631 0 Loop time of 47.238 on 1 procs for 1453 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.860668315 -197.86309981 -197.86309981 Force two-norm initial, final = 0.593734 9.17282e-10 Force max component initial, final = 0.538748 2.30058e-10 Final line search alpha, max atom move = 0.5 1.15029e-10 Iterations, force evaluations = 1453 2905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.903 | 42.903 | 42.903 | 0.0 | 90.82 Neigh | 1.7394 | 1.7394 | 1.7394 | 0.0 | 3.68 Comm | 0.69297 | 0.69297 | 0.69297 | 0.0 | 1.47 Output | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.00 Modify | 0.003263 | 0.003263 | 0.003263 | 0.0 | 0.01 Other | | 1.898 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 234 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 415638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415638 -197.79662 -197.79662 22.305076 -54.640296 -4.0959376 125.65146 -197.79662 0 415700 -197.79859 -197.79859 6.8459208 7.8596737 6.7866527 5.8914359 -197.79859 0 415800 -197.79873 -197.79873 -2.3123086 -0.40890708 -2.311946 -4.2160727 -197.79873 0 415900 -197.79877 -197.79877 1.7005478 2.9485849 0.70370091 1.4493577 -197.79877 0 416000 -197.79878 -197.79878 -0.0022645441 0.011693949 -0.21317423 0.19468665 -197.79878 0 416100 -197.79878 -197.79878 -0.026202366 0.053423951 0.030440543 -0.16247159 -197.79878 0 416200 -197.79878 -197.79878 -0.20627015 -0.10471447 -0.1172886 -0.39680738 -197.79878 0 416300 -197.79878 -197.79878 -0.17617704 -0.10616602 -0.10277255 -0.31959257 -197.79878 0 416400 -197.79878 -197.79878 0.029971532 -0.18915191 -0.076838685 0.35590519 -197.79878 0 416500 -197.79878 -197.79878 -0.031611226 -0.05902061 -0.058877958 0.02306489 -197.79878 0 416600 -197.79878 -197.79878 -0.0027660108 -0.02028084 0.0021204795 0.0098623281 -197.79878 0 416694 -197.79878 -197.79878 -0.0017629846 -0.0005201474 -0.0030556322 -0.0017131743 -197.79878 0 Loop time of 36.2166 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.796619093 -197.798781276 -197.798781276 Force two-norm initial, final = 0.567636 1.63759e-05 Force max component initial, final = 0.512477 1.24644e-05 Final line search alpha, max atom move = 1 1.24644e-05 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.117 | 31.117 | 31.117 | 0.0 | 85.92 Neigh | 3.0937 | 3.0937 | 3.0937 | 0.0 | 8.54 Comm | 0.77435 | 0.77435 | 0.77435 | 0.0 | 2.14 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.022649 | 0.022649 | 0.022649 | 0.0 | 0.06 Other | | 1.209 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 368 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416694 -197.73898 -197.73898 20.219208 -51.046591 -3.2903382 114.99455 -197.73898 0 416700 -197.74016 -197.74016 -4.94302 -5.7393077 -5.4452415 -3.6445108 -197.74016 0 416800 -197.74068 -197.74068 -3.2522379 -3.5245745 -3.3057464 -2.9263929 -197.74068 0 416900 -197.74073 -197.74073 1.067902 0.37817675 0.71273926 2.1127899 -197.74073 0 417000 -197.74074 -197.74074 0.099237621 -0.01789261 0.062108667 0.2534968 -197.74074 0 417100 -197.74074 -197.74074 0.078195189 0.1205074 0.11825944 -0.00418127 -197.74074 0 417200 -197.74074 -197.74074 0.23752909 0.42777448 0.42752055 -0.14270777 -197.74074 0 417300 -197.74074 -197.74074 0.16758743 0.3294171 0.31664534 -0.14330014 -197.74074 0 417400 -197.74074 -197.74074 0.14242005 0.1217532 0.12257245 0.18293451 -197.74074 0 417500 -197.74074 -197.74074 0.19617639 0.20125284 0.13703393 0.2502424 -197.74074 0 417600 -197.74074 -197.74074 0.022101365 0.0039822817 0.010048177 0.052273635 -197.74074 0 417700 -197.74074 -197.74074 -0.010895006 -0.0081724003 -0.01066951 -0.013843109 -197.74074 0 417800 -197.74074 -197.74074 0.01138213 0.0092054311 0.0093585083 0.015582451 -197.74074 0 417900 -197.74074 -197.74074 0.00028040803 0.00062955535 0.00095673264 -0.00074506391 -197.74074 0 418000 -197.74074 -197.74074 -0.00051705779 4.0799709e-05 -0.00014635403 -0.001445619 -197.74074 0 418100 -197.74074 -197.74074 0.00087378582 0.0091254011 -0.0099083152 0.0034042715 -197.74074 0 418200 -197.74074 -197.74074 7.7936009e-08 -5.8633334e-06 -2.3300957e-06 8.4272371e-06 -197.74074 0 418224 -197.74074 -197.74074 -2.152965e-08 3.5145524e-07 -7.2036647e-07 3.0432228e-07 -197.74074 0 Loop time of 50.6161 on 1 procs for 1530 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 = -197.738982673 -197.740742227 -197.740742227 Force two-norm initial, final = 0.521028 3.65492e-09 Force max component initial, final = 0.46912 2.93913e-09 Final line search alpha, max atom move = 1 2.93913e-09 Iterations, force evaluations = 1530 3060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.093 | 46.093 | 46.093 | 0.0 | 91.06 Neigh | 1.768 | 1.768 | 1.768 | 0.0 | 3.49 Comm | 0.78385 | 0.78385 | 0.78385 | 0.0 | 1.55 Output | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.00 Modify | 0.019593 | 0.019593 | 0.019593 | 0.0 | 0.04 Other | | 1.951 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 242 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418224 -197.68969 -197.68969 17.876844 -43.925147 -1.9792162 99.534895 -197.68969 0 418300 -197.69092 -197.69092 0.87136215 0.99053738 -1.2043744 2.8279235 -197.69092 0 418400 -197.69097 -197.69097 0.63369944 0.94265322 0.52637492 0.43207018 -197.69097 0 418500 -197.69098 -197.69098 0.016094828 -0.065968152 -0.10360852 0.21786116 -197.69098 0 418600 -197.69098 -197.69098 0.027074969 0.025183371 0.0071816956 0.048859839 -197.69098 0 418700 -197.69098 -197.69098 -0.025590023 -0.014888542 -0.013612206 -0.04826932 -197.69098 0 418800 -197.69098 -197.69098 0.013044517 0.034806888 0.018723144 -0.014396481 -197.69098 0 418900 -197.69098 -197.69098 0.0051643514 -0.0034567035 0.0014173081 0.017532449 -197.69098 0 419000 -197.69098 -197.69098 8.7931749e-05 -0.00057525869 -0.0031749045 0.0040139585 -197.69098 0 419018 -197.69098 -197.69098 0.00098010702 0.0020662052 0.0035788302 -0.0027047144 -197.69098 0 Loop time of 28.2611 on 1 procs for 794 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 = -197.689688865 -197.690982039 -197.690982039 Force two-norm initial, final = 0.450453 3.45245e-05 Force max component initial, final = 0.406139 1.46047e-05 Final line search alpha, max atom move = 1 1.46047e-05 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.401 | 24.401 | 24.401 | 0.0 | 86.34 Neigh | 2.0686 | 2.0686 | 2.0686 | 0.0 | 7.32 Comm | 0.41606 | 0.41606 | 0.41606 | 0.0 | 1.47 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0018203 | 0.0018203 | 0.0018203 | 0.0 | 0.01 Other | | 1.373 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 228 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 419018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419018 -197.65011 -197.65011 13.720207 -37.981371 -0.80073734 79.942729 -197.65011 0 419100 -197.6509 -197.6509 -3.6957419 -5.7062661 -6.0774918 0.69653225 -197.6509 0 419200 -197.65093 -197.65093 1.5473544 0.48701922 0.6482674 3.5067765 -197.65093 0 419300 -197.65094 -197.65094 0.66484073 0.74363721 1.4250983 -0.17421331 -197.65094 0 419400 -197.65094 -197.65094 0.012066565 -0.022668255 -0.015602956 0.074470906 -197.65094 0 419500 -197.65094 -197.65094 0.038657436 0.0084566461 0.010889769 0.096625893 -197.65094 0 419600 -197.65094 -197.65094 -0.0030537834 0.0021354369 0.0017127479 -0.013009535 -197.65094 0 419700 -197.65094 -197.65094 0.00020186767 -0.00081840543 -0.0092776955 0.010701704 -197.65094 0 419800 -197.65094 -197.65094 0.011315699 0.02300886 0.015727823 -0.0047895848 -197.65094 0 419900 -197.65094 -197.65094 0.027279776 0.027725432 -0.0063168356 0.06043073 -197.65094 0 420000 -197.65094 -197.65094 -0.00018141537 -0.00017850026 0.00030276487 -0.00066851073 -197.65094 0 420100 -197.65094 -197.65094 -1.4002889e-06 2.2087473e-05 -5.5632166e-05 2.9343827e-05 -197.65094 0 420200 -197.65094 -197.65094 9.1760515e-08 8.7957386e-08 -9.522725e-08 2.8255141e-07 -197.65094 0 420255 -197.65094 -197.65094 -8.648604e-08 -3.2586937e-07 2.9428097e-08 3.6983154e-08 -197.65094 0 Loop time of 43.3193 on 1 procs for 1237 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 = -197.650112546 -197.65094407 -197.65094407 Force two-norm initial, final = 0.366317 2.03699e-09 Force max component initial, final = 0.326259 1.33034e-09 Final line search alpha, max atom move = 1 1.33034e-09 Iterations, force evaluations = 1237 2473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.126 | 38.126 | 38.126 | 0.0 | 88.01 Neigh | 2.8042 | 2.8042 | 2.8042 | 0.0 | 6.47 Comm | 0.75678 | 0.75678 | 0.75678 | 0.0 | 1.75 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.00 Modify | 0.019062 | 0.019062 | 0.019062 | 0.0 | 0.04 Other | | 1.613 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 299 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420255 -197.62132 -197.62132 9.8439199 -27.277101 -1.2089281 58.017789 -197.62132 0 420300 -197.62174 -197.62174 -1.8722965 3.8594608 -3.2937697 -6.1825805 -197.62174 0 420400 -197.62176 -197.62176 -0.6055714 -0.28994088 -1.1946513 -0.33212203 -197.62176 0 420500 -197.62176 -197.62176 -0.032716795 0.028041368 0.044973389 -0.17116514 -197.62176 0 420600 -197.62176 -197.62176 0.035487313 0.06233451 0.049974408 -0.0058469776 -197.62176 0 420700 -197.62176 -197.62176 -0.00077205299 -0.0012397095 -0.00036339031 -0.00071305913 -197.62176 0 420742 -197.62176 -197.62176 -3.9375084e-06 9.5971267e-05 -8.8757346e-05 -1.9026446e-05 -197.62176 0 Loop time of 16.88 on 1 procs for 487 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.621323165 -197.621764034 -197.621764034 Force two-norm initial, final = 0.265468 3.78681e-06 Force max component initial, final = 0.236817 8.58565e-07 Final line search alpha, max atom move = 0.5 4.29282e-07 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.396 | 15.396 | 15.396 | 0.0 | 91.21 Neigh | 0.77015 | 0.77015 | 0.77015 | 0.0 | 4.56 Comm | 0.18541 | 0.18541 | 0.18541 | 0.0 | 1.10 Output | 0.020596 | 0.020596 | 0.020596 | 0.0 | 0.12 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.01 Other | | 0.5066 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 420742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420742 -197.60402 -197.60402 6.1781003 -15.960934 -0.90988222 35.405118 -197.60402 0 420800 -197.60417 -197.60417 -1.1652269 -0.43614199 -4.5937037 1.5341649 -197.60417 0 420900 -197.60418 -197.60418 0.41701986 0.43710414 0.25205407 0.56190139 -197.60418 0 421000 -197.60418 -197.60418 0.015521431 0.02906081 -0.17288682 0.1903903 -197.60418 0 421100 -197.60418 -197.60418 -0.062455326 -0.087567336 -0.12952581 0.029727171 -197.60418 0 421200 -197.60418 -197.60418 0.0018813334 -0.0062729312 -0.0023947047 0.014311636 -197.60418 0 421300 -197.60418 -197.60418 -0.011560866 -0.0085957385 -0.0085981387 -0.017488721 -197.60418 0 421400 -197.60418 -197.60418 5.8793542e-05 -0.00031753131 0.00040296135 9.0950584e-05 -197.60418 0 421448 -197.60418 -197.60418 -4.4230315e-08 -2.1444865e-06 4.7277416e-06 -2.7159461e-06 -197.60418 0 Loop time of 23.9247 on 1 procs for 706 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.604018382 -197.604183435 -197.604183435 Force two-norm initial, final = 0.160879 7.10888e-08 Force max component initial, final = 0.144532 1.93007e-08 Final line search alpha, max atom move = 0.5 9.65036e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.259 | 22.259 | 22.259 | 0.0 | 93.04 Neigh | 0.61611 | 0.61611 | 0.61611 | 0.0 | 2.58 Comm | 0.21398 | 0.21398 | 0.21398 | 0.0 | 0.89 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.017913 | 0.017913 | 0.017913 | 0.0 | 0.07 Other | | 0.8177 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 421448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421448 -197.59853 -197.59853 2.4156105 -5.0296036 0.18195445 12.094481 -197.59853 0 421500 -197.59856 -197.59856 0.18923831 -0.18715075 0.60817563 0.14669006 -197.59856 0 421600 -197.59856 -197.59856 -0.050772078 -0.046586049 -0.049403238 -0.056326947 -197.59856 0 421700 -197.59856 -197.59856 0.10064166 0.086498364 0.095288342 0.12013826 -197.59856 0 421800 -197.59856 -197.59856 -0.0096687442 -0.0064875382 -0.0024761886 -0.020042506 -197.59856 0 421900 -197.59856 -197.59856 0.0023757207 -0.0017560231 -0.0025754955 0.011458681 -197.59856 0 421913 -197.59856 -197.59856 0.0038634515 0.0030911952 0.0052122094 0.0032869499 -197.59856 0 Loop time of 15.4347 on 1 procs for 465 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 = -197.598533561 -197.598557132 -197.598557132 Force two-norm initial, final = 0.0544239 3.68179e-05 Force max component initial, final = 0.0493761 2.12794e-05 Final line search alpha, max atom move = 1 2.12794e-05 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.151 | 14.151 | 14.151 | 0.0 | 91.68 Neigh | 0.21275 | 0.21275 | 0.21275 | 0.0 | 1.38 Comm | 0.27443 | 0.27443 | 0.27443 | 0.0 | 1.78 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.01 Other | | 0.7954 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 22 Dangerous builds = 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 : 421913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421913 -197.60491 -197.60491 -2.0504517 6.1938641 0.78679112 -13.13201 -197.60491 0 422000 -197.60493 -197.60493 0.28559739 0.27711161 -0.10605951 0.68574008 -197.60493 0 422100 -197.60493 -197.60493 -0.16150645 -0.14067797 -0.14126494 -0.20257645 -197.60493 0 422200 -197.60493 -197.60493 -0.11995679 -0.18586386 -0.18012656 0.0061200409 -197.60493 0 422300 -197.60493 -197.60493 -0.31645428 -0.47075925 -0.45740476 -0.021198828 -197.60493 0 422400 -197.60493 -197.60493 0.036213001 0.040446089 0.040112157 0.028080757 -197.60493 0 422500 -197.60493 -197.60493 0.024712129 0.028320105 0.028091796 0.017724486 -197.60493 0 422600 -197.60493 -197.60493 0.014515944 0.0087749186 0.010774194 0.02399872 -197.60493 0 422700 -197.60493 -197.60493 -0.0078552615 -0.0057927099 -4.4727455e-05 -0.017728347 -197.60493 0 422800 -197.60493 -197.60493 -0.010050892 0.0026970614 0.00085017677 -0.033699915 -197.60493 0 422863 -197.60493 -197.60493 -0.011961648 -0.016244045 -0.016190979 -0.0034499204 -197.60493 0 Loop time of 31.4177 on 1 procs for 950 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 = -197.604906553 -197.604933612 -197.604933612 Force two-norm initial, final = 0.0602999 9.50473e-05 Force max component initial, final = 0.0536133 6.63151e-05 Final line search alpha, max atom move = 1 6.63151e-05 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.226 | 29.226 | 29.226 | 0.0 | 93.02 Neigh | 0.18453 | 0.18453 | 0.18453 | 0.0 | 0.59 Comm | 0.41798 | 0.41798 | 0.41798 | 0.0 | 1.33 Output | 0.00037241 | 0.00037241 | 0.00037241 | 0.0 | 0.00 Modify | 0.043785 | 0.043785 | 0.043785 | 0.0 | 0.14 Other | | 1.545 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 422863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422863 -197.62295 -197.62295 -6.8950248 15.328594 0.48844023 -36.502109 -197.62295 0 422900 -197.62311 -197.62311 -0.63650675 -1.0933195 -0.57000073 -0.24619999 -197.62311 0 423000 -197.62312 -197.62312 0.28148407 0.13962523 0.21730299 0.487524 -197.62312 0 423100 -197.62312 -197.62312 -0.043449592 -0.071066748 -0.060633393 0.0013513636 -197.62312 0 423200 -197.62312 -197.62312 0.0081235906 0.012868549 0.016165522 -0.0046632989 -197.62312 0 423300 -197.62312 -197.62312 -0.014226926 -0.032837742 0.064731669 -0.074574706 -197.62312 0 423400 -197.62312 -197.62312 -0.029252686 -0.023353919 -0.012177087 -0.052227051 -197.62312 0 423500 -197.62312 -197.62312 0.025598986 0.030421589 0.031720555 0.014654815 -197.62312 0 423600 -197.62312 -197.62312 -0.014708843 -0.012180114 0.0038594776 -0.035805892 -197.62312 0 423700 -197.62312 -197.62312 -0.003835984 -0.0017047874 0.002170158 -0.011973323 -197.62312 0 423800 -197.62312 -197.62312 -0.0060894807 -0.0029937185 0.003007031 -0.018281755 -197.62312 0 423900 -197.62312 -197.62312 -0.0066226854 -0.0025388196 0.0016841831 -0.01901342 -197.62312 0 424000 -197.62312 -197.62312 -0.00080011979 -0.00024571575 -0.00054411413 -0.0016105295 -197.62312 0 424098 -197.62312 -197.62312 6.2113752e-06 7.656603e-06 5.9575195e-06 5.0200032e-06 -197.62312 0 Loop time of 39.8525 on 1 procs for 1235 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.622950678 -197.623124449 -197.623124449 Force two-norm initial, final = 0.163929 4.72991e-07 Force max component initial, final = 0.149021 1.00348e-07 Final line search alpha, max atom move = 0.5 5.0174e-08 Iterations, force evaluations = 1235 2469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.715 | 36.715 | 36.715 | 0.0 | 92.13 Neigh | 0.83559 | 0.83559 | 0.83559 | 0.0 | 2.10 Comm | 0.44438 | 0.44438 | 0.44438 | 0.0 | 1.12 Output | 0.020926 | 0.020926 | 0.020926 | 0.0 | 0.05 Modify | 0.059799 | 0.059799 | 0.059799 | 0.0 | 0.15 Other | | 1.777 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 424098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424098 -197.65231 -197.65231 -10.257566 25.594004 0.86513232 -57.231834 -197.65231 0 424100 -197.65235 -197.65235 -5.7984751 -9.8798334 -7.6867862 0.17119437 -197.65235 0 424200 -197.65274 -197.65274 1.2388015 4.212716 -1.3897514 0.89343999 -197.65274 0 424300 -197.65275 -197.65275 -0.085087286 0.15459917 0.13888478 -0.54874581 -197.65275 0 424400 -197.65275 -197.65275 -0.024277313 0.05861921 0.085149324 -0.21660047 -197.65275 0 424500 -197.65275 -197.65275 0.017419885 0.0075845876 0.0098389579 0.034836108 -197.65275 0 424600 -197.65275 -197.65275 -0.0098704691 -0.015932155 -0.01512454 0.0014452871 -197.65275 0 424700 -197.65275 -197.65275 -0.0034244671 0.0027626228 -0.00061736976 -0.012418654 -197.65275 0 424800 -197.65275 -197.65275 0.000965226 5.9510074e-05 -0.00053849544 0.0033746634 -197.65275 0 424900 -197.65275 -197.65275 0.00063283726 -0.0036746336 -0.0046391054 0.010212251 -197.65275 0 425000 -197.65275 -197.65275 -0.00024747753 0.0017603831 -0.001414849 -0.0010879667 -197.65275 0 425074 -197.65275 -197.65275 0.00071233159 -0.00096371219 0.0023147811 0.00078592583 -197.65275 0 Loop time of 31.7792 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.652306527 -197.652749413 -197.652749413 Force two-norm initial, final = 0.259655 1.09414e-05 Force max component initial, final = 0.233632 9.44872e-06 Final line search alpha, max atom move = 1 9.44872e-06 Iterations, force evaluations = 976 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.871 | 28.871 | 28.871 | 0.0 | 90.85 Neigh | 1.1035 | 1.1035 | 1.1035 | 0.0 | 3.47 Comm | 0.57157 | 0.57157 | 0.57157 | 0.0 | 1.80 Output | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.00 Modify | 0.0021813 | 0.0021813 | 0.0021813 | 0.0 | 0.01 Other | | 1.231 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 145 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 : 425074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425074 -197.69225 -197.69225 -13.787885 35.391445 1.3463053 -78.101404 -197.69225 0 425100 -197.69294 -197.69294 7.132333 5.5757614 -4.2426452 20.063883 -197.69294 0 425200 -197.69306 -197.69306 2.4066896 3.4625914 3.3498847 0.40759281 -197.69306 0 425300 -197.69307 -197.69307 0.92134554 1.0588419 0.90083329 0.80436142 -197.69307 0 425400 -197.69308 -197.69308 0.16189451 0.20353411 0.86867308 -0.58652366 -197.69308 0 425500 -197.69308 -197.69308 -0.021948587 0.0081652238 -0.0002040676 -0.073806917 -197.69308 0 425600 -197.69308 -197.69308 -0.012970882 -0.13020631 -0.051621092 0.14291475 -197.69308 0 425700 -197.69308 -197.69308 0.0051451311 0.0074196243 0.015170184 -0.0071544152 -197.69308 0 425800 -197.69308 -197.69308 -0.024468233 -0.019730438 -0.0020944507 -0.051579811 -197.69308 0 425847 -197.69308 -197.69308 0.00042653858 -0.0046607104 0.0048181555 0.0011221706 -197.69308 0 Loop time of 25.9332 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.692253474 -197.6930782 -197.6930782 Force two-norm initial, final = 0.354981 3.00594e-05 Force max component initial, final = 0.318789 1.96646e-05 Final line search alpha, max atom move = 1 1.96646e-05 Iterations, force evaluations = 773 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.106 | 23.106 | 23.106 | 0.0 | 89.10 Neigh | 1.4074 | 1.4074 | 1.4074 | 0.0 | 5.43 Comm | 0.44438 | 0.44438 | 0.44438 | 0.0 | 1.71 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0017505 | 0.0017505 | 0.0017505 | 0.0 | 0.01 Other | | 0.9736 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 208 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425847 -197.74179 -197.74179 -16.371841 42.938751 2.5756534 -94.629929 -197.74179 0 425900 -197.74295 -197.74295 2.0971368 2.0996946 4.4601263 -0.26841045 -197.74295 0 426000 -197.74302 -197.74302 0.79480262 1.8804991 -0.72821394 1.2321227 -197.74302 0 426100 -197.74304 -197.74304 0.033277736 0.11082741 0.31709655 -0.32809075 -197.74304 0 426200 -197.74304 -197.74304 0.034135931 0.034512722 0.030538511 0.037356559 -197.74304 0 426300 -197.74304 -197.74304 -0.062124677 -0.13106633 -0.13119966 0.075891962 -197.74304 0 426400 -197.74304 -197.74304 -0.27055521 -0.27207005 -0.31982146 -0.2197741 -197.74304 0 426500 -197.74304 -197.74304 0.0071830358 0.0014540657 0.001869358 0.018225684 -197.74304 0 426600 -197.74304 -197.74304 0.0030893597 0.0080228293 0.006309825 -0.0050645753 -197.74304 0 426700 -197.74304 -197.74304 -0.023736642 -0.033214032 -0.027834086 -0.010161807 -197.74304 0 426800 -197.74304 -197.74304 0.00072921954 0.00066249983 0.0010376121 0.00048754666 -197.74304 0 426898 -197.74304 -197.74304 3.2030469e-06 3.2224434e-06 4.2047053e-06 2.181992e-06 -197.74304 0 Loop time of 34.1461 on 1 procs for 1051 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.74178761 -197.743040454 -197.743040454 Force two-norm initial, final = 0.430393 2.82826e-08 Force max component initial, final = 0.386195 1.71579e-08 Final line search alpha, max atom move = 1 1.71579e-08 Iterations, force evaluations = 1051 2101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.641 | 30.641 | 30.641 | 0.0 | 89.74 Neigh | 1.6648 | 1.6648 | 1.6648 | 0.0 | 4.88 Comm | 0.53108 | 0.53108 | 0.53108 | 0.0 | 1.56 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0022452 | 0.0022452 | 0.0022452 | 0.0 | 0.01 Other | | 1.307 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 188 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 : 426898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426898 -197.7995 -197.7995 -18.932026 47.64458 4.4530845 -108.89374 -197.7995 0 426900 -197.79965 -197.79965 -11.48232 -19.371361 -15.247929 0.17233134 -197.79965 0 427000 -197.80115 -197.80115 2.6039354 3.6313941 1.2105469 2.9698651 -197.80115 0 427100 -197.80119 -197.80119 2.4735625 2.0948938 1.6642075 3.6615861 -197.80119 0 427200 -197.8012 -197.8012 0.16591076 0.027701717 -0.0049411722 0.47497174 -197.8012 0 427300 -197.8012 -197.8012 -0.040081979 -0.0051581247 -0.0057452038 -0.10934261 -197.8012 0 427400 -197.8012 -197.8012 -0.63772714 -1.0296932 -0.64706287 -0.23642535 -197.8012 0 427500 -197.8012 -197.8012 -0.10930684 -0.057119077 -0.074813791 -0.19598764 -197.8012 0 427600 -197.8012 -197.8012 0.022269641 0.01579004 0.0055847857 0.045434097 -197.8012 0 427700 -197.8012 -197.8012 0.033059525 0.043879021 0.034184864 0.02111469 -197.8012 0 427800 -197.8012 -197.8012 0.031187063 0.042487862 0.020721951 0.030351374 -197.8012 0 427900 -197.8012 -197.8012 0.054397059 0.03439009 0.046147397 0.082653688 -197.8012 0 428000 -197.8012 -197.8012 0.0047323027 0.013046064 0.0015993409 -0.00044849676 -197.8012 0 428100 -197.8012 -197.8012 1.7820502e-05 2.0391479e-05 1.4685167e-05 1.8384861e-05 -197.8012 0 428200 -197.8012 -197.8012 1.7891674e-06 5.609299e-07 2.4759617e-06 2.3306106e-06 -197.8012 0 428300 -197.8012 -197.8012 1.2670143e-07 -4.8570902e-08 1.5227545e-07 2.7639974e-07 -197.8012 0 428400 -197.8012 -197.8012 -1.3736889e-10 -2.2453965e-09 9.5029523e-10 8.8299456e-10 -197.8012 0 428500 -197.8012 -197.8012 1.0284589e-09 1.3192474e-09 7.5994333e-10 1.0061859e-09 -197.8012 0 428528 -197.8012 -197.8012 2.5183728e-10 1.5509157e-10 4.1285724e-10 1.8756303e-10 -197.8012 0 Loop time of 52.6115 on 1 procs for 1630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.799502713 -197.801197979 -197.801197979 Force two-norm initial, final = 0.492532 3.07332e-12 Force max component initial, final = 0.444325 1.68436e-12 Final line search alpha, max atom move = 1 1.68436e-12 Iterations, force evaluations = 1630 3260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.972 | 47.972 | 47.972 | 0.0 | 91.18 Neigh | 1.8726 | 1.8726 | 1.8726 | 0.0 | 3.56 Comm | 0.68826 | 0.68826 | 0.68826 | 0.0 | 1.31 Output | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.00 Modify | 0.003654 | 0.003654 | 0.003654 | 0.0 | 0.01 Other | | 2.075 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 224 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428528 -197.86347 -197.86347 -20.260974 51.477225 5.4612685 -117.72142 -197.86347 0 428600 -197.86546 -197.86546 -3.0717505 -2.8954972 -4.2249378 -2.0948164 -197.86546 0 428700 -197.86553 -197.86553 -0.57440928 -2.9733189 2.0329046 -0.78281353 -197.86553 0 428800 -197.86554 -197.86554 0.25321386 -0.0093832942 0.67323101 0.095793857 -197.86554 0 428900 -197.86554 -197.86554 0.21912393 0.19364414 0.46843589 -0.0047082381 -197.86554 0 429000 -197.86554 -197.86554 0.079638329 0.17519881 0.18172376 -0.11800759 -197.86554 0 429100 -197.86554 -197.86554 0.058708349 0.17077884 0.13816269 -0.13281648 -197.86554 0 429200 -197.86554 -197.86554 0.060291623 0.14102235 0.15248425 -0.11263173 -197.86554 0 429300 -197.86554 -197.86554 0.032419665 0.072254166 0.068918608 -0.043913778 -197.86554 0 429400 -197.86554 -197.86554 -0.031543059 0.020988536 0.019930065 -0.13554778 -197.86554 0 429500 -197.86554 -197.86554 0.0074089912 0.0086161269 0.0095537809 0.0040570657 -197.86554 0 429600 -197.86554 -197.86554 -0.0020015948 -0.0035667392 0.0058559064 -0.0082939517 -197.86554 0 429666 -197.86554 -197.86554 0.00045125543 0.00050134901 0.0004738932 0.00037852407 -197.86554 0 Loop time of 36.5709 on 1 procs for 1138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.863473154 -197.865544457 -197.865544457 Force two-norm initial, final = 0.532664 3.32883e-06 Force max component initial, final = 0.480241 2.04422e-06 Final line search alpha, max atom move = 1 2.04422e-06 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.005 | 33.005 | 33.005 | 0.0 | 90.25 Neigh | 1.3504 | 1.3504 | 1.3504 | 0.0 | 3.69 Comm | 0.72451 | 0.72451 | 0.72451 | 0.0 | 1.98 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0025818 | 0.0025818 | 0.0025818 | 0.0 | 0.01 Other | | 1.488 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 181 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 : 429666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429666 -197.93124 -197.93124 -19.494567 52.025328 10.372184 -120.88121 -197.93124 0 429700 -197.93319 -197.93319 -5.8874101 -0.4033802 -18.587645 1.3287945 -197.93319 0 429800 -197.93351 -197.93351 -3.3774575 2.4153452 -3.0746711 -9.4730467 -197.93351 0 429900 -197.93355 -197.93355 0.063268904 -0.23632206 0.10791485 0.31821392 -197.93355 0 430000 -197.93355 -197.93355 -0.0073146762 0.0045552569 -0.18177284 0.15527356 -197.93355 0 430100 -197.93356 -197.93356 0.11545259 0.059853885 0.058751264 0.22775261 -197.93356 0 430200 -197.93356 -197.93356 0.12150255 0.072964253 0.053999352 0.23754403 -197.93356 0 430300 -197.93356 -197.93356 0.11774194 0.052550109 0.085394162 0.21528156 -197.93356 0 430400 -197.93356 -197.93356 -0.031211694 -0.002461372 -0.049227597 -0.041946114 -197.93356 0 430500 -197.93356 -197.93356 0.026666667 0.0099315997 0.0084432874 0.061625114 -197.93356 0 430600 -197.93356 -197.93356 0.048795458 0.026541465 0.028633551 0.091211359 -197.93356 0 430700 -197.93356 -197.93356 0.028714312 0.0067046401 0.013649363 0.065788932 -197.93356 0 430800 -197.93356 -197.93356 -0.019880199 -0.026697247 -0.017345876 -0.015597474 -197.93356 0 430824 -197.93356 -197.93356 0.0053214374 0.0030726538 0.0040272017 0.0088644566 -197.93356 0 Loop time of 37.6846 on 1 procs for 1158 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.931240636 -197.933555493 -197.933555493 Force two-norm initial, final = 0.547002 4.65167e-05 Force max component initial, final = 0.493019 3.61621e-05 Final line search alpha, max atom move = 1 3.61621e-05 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.794 | 33.794 | 33.794 | 0.0 | 89.67 Neigh | 1.893 | 1.893 | 1.893 | 0.0 | 5.02 Comm | 0.5948 | 0.5948 | 0.5948 | 0.0 | 1.58 Output | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.00 Modify | 0.0026259 | 0.0026259 | 0.0026259 | 0.0 | 0.01 Other | | 1.4 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 202 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430824 -197.99977 -197.99977 -21.805325 45.503655 11.322312 -122.24194 -197.99977 0 430900 -198.002 -198.002 -2.4874814 -6.6255295 -1.0627875 0.22587293 -198.002 0 431000 -198.00208 -198.00208 2.8919852 2.1052202 5.4072904 1.1634451 -198.00208 0 431100 -198.00211 -198.00211 -0.88252024 -0.42006991 0.0871302 -2.314621 -198.00211 0 431200 -198.00213 -198.00213 -0.19161463 0.1442414 -0.65150636 -0.067578938 -198.00213 0 431300 -198.00213 -198.00213 0.44950581 0.44706084 0.40463287 0.49682373 -198.00213 0 431400 -198.00213 -198.00213 -0.22650726 -0.068419623 -0.078716282 -0.53238587 -198.00213 0 431500 -198.00214 -198.00214 -0.046022112 -0.011049951 -0.0076079537 -0.11940843 -198.00214 0 431600 -198.00214 -198.00214 0.14313683 0.039787033 0.049994764 0.33962868 -198.00214 0 431700 -198.00214 -198.00214 0.15975417 0.078172124 0.075010845 0.32607955 -198.00214 0 431800 -198.00214 -198.00214 0.079502743 0.062144223 0.060384643 0.11597936 -198.00214 0 431900 -198.00214 -198.00214 -0.087932623 -0.081728815 -0.077212402 -0.10485665 -198.00214 0 432000 -198.00214 -198.00214 0.008538367 0.02144539 0.015540254 -0.011370543 -198.00214 0 432100 -198.00214 -198.00214 -0.071540747 -0.1119283 -0.1116483 0.0089543556 -198.00214 0 432200 -198.00214 -198.00214 -0.014060833 -0.035363091 -0.036881856 0.030062449 -198.00214 0 432300 -198.00214 -198.00214 -0.011471184 -0.032105722 -0.037718369 0.035410539 -198.00214 0 432400 -198.00214 -198.00214 -0.028119044 -0.017153336 -0.018549659 -0.048654135 -198.00214 0 432500 -198.00214 -198.00214 0.0016166209 0.0013328362 0.0010132673 0.0025037591 -198.00214 0 432576 -198.00214 -198.00214 -0.0022466327 -0.0018439054 -0.0021589401 -0.0027370527 -198.00214 0 Loop time of 58.0348 on 1 procs for 1752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.999770415 -198.002135824 -198.002135824 Force two-norm initial, final = 0.542647 1.72647e-05 Force max component initial, final = 0.498455 1.11633e-05 Final line search alpha, max atom move = 1 1.11633e-05 Iterations, force evaluations = 1752 3503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.163 | 51.163 | 51.163 | 0.0 | 88.16 Neigh | 3.4047 | 3.4047 | 3.4047 | 0.0 | 5.87 Comm | 1.1064 | 1.1064 | 1.1064 | 0.0 | 1.91 Output | 0.017008 | 0.017008 | 0.017008 | 0.0 | 0.03 Modify | 0.0039349 | 0.0039349 | 0.0039349 | 0.0 | 0.01 Other | | 2.34 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 401 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432576 -198.06546 -198.06546 -21.211719 37.864634 14.254862 -115.75465 -198.06546 0 432600 -198.06709 -198.06709 13.969605 16.097371 22.33171 3.4797333 -198.06709 0 432700 -198.06753 -198.06753 -2.6520649 -4.0149931 0.66727243 -4.6084741 -198.06753 0 432800 -198.0676 -198.0676 -0.26916845 -0.25827462 -0.26727223 -0.2819585 -198.0676 0 432900 -198.0676 -198.0676 -0.59474347 -0.52768991 -0.2799745 -0.97656601 -198.0676 0 433000 -198.06761 -198.06761 -0.15128341 -0.22920142 -0.25097803 0.026329235 -198.06761 0 433100 -198.06761 -198.06761 -0.15838228 -0.29249717 -0.28278515 0.10013548 -198.06761 0 433200 -198.06761 -198.06761 -0.014166656 -0.12681824 -0.20479526 0.28911354 -198.06761 0 433300 -198.06761 -198.06761 -0.039358559 -0.10855671 -0.10715316 0.097634193 -198.06761 0 433400 -198.06761 -198.06761 -0.10624252 -0.19578589 -0.18262342 0.059681738 -198.06761 0 433500 -198.06761 -198.06761 -0.060999245 -0.13390146 -0.16368332 0.11458705 -198.06761 0 433600 -198.06761 -198.06761 -0.026838061 -0.11581445 -0.096564215 0.13186448 -198.06761 0 433700 -198.06761 -198.06761 -0.015623634 0.0062269497 0.010211525 -0.063309378 -198.06761 0 433800 -198.06761 -198.06761 -0.014260589 0.010387565 -0.027787969 -0.025381362 -198.06761 0 433900 -198.06761 -198.06761 0.021483645 0.021294504 0.021685791 0.021470639 -198.06761 0 434000 -198.06761 -198.06761 -0.002783973 0.018419398 -0.021719386 -0.0050519313 -198.06761 0 434100 -198.06761 -198.06761 0.0055623267 0.0065795235 0.0045299095 0.0055775472 -198.06761 0 434200 -198.06761 -198.06761 -0.0079338516 -0.0079288512 -0.0079461228 -0.0079265809 -198.06761 0 434300 -198.06761 -198.06761 0.020843154 0.020109372 0.021586951 0.020833138 -198.06761 0 434400 -198.06761 -198.06761 0.0031785434 0.0031026056 0.0030279776 0.003405047 -198.06761 0 434500 -198.06761 -198.06761 -0.00037373069 -0.00037448057 -0.00037261554 -0.00037409598 -198.06761 0 434587 -198.06761 -198.06761 -1.8089418e-07 -1.8766307e-05 1.2821044e-05 5.4025806e-06 -198.06761 0 Loop time of 64.3155 on 1 procs for 2011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.065455973 -198.06760652 -198.06760652 Force two-norm initial, final = 0.508373 2.22364e-07 Force max component initial, final = 0.471899 7.64745e-08 Final line search alpha, max atom move = 0.5 3.82373e-08 Iterations, force evaluations = 2011 4016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.135 | 58.135 | 58.135 | 0.0 | 90.39 Neigh | 2.3419 | 2.3419 | 2.3419 | 0.0 | 3.64 Comm | 1.1374 | 1.1374 | 1.1374 | 0.0 | 1.77 Output | 0.00091887 | 0.00091887 | 0.00091887 | 0.0 | 0.00 Modify | 0.061603 | 0.061603 | 0.061603 | 0.0 | 0.10 Other | | 2.638 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 272 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434587 -198.1242 -198.1242 -19.830434 26.698538 19.74523 -105.93507 -198.1242 0 434600 -198.12553 -198.12553 2.0154705 -24.901953 7.2134197 23.734945 -198.12553 0 434700 -198.12589 -198.12589 -0.88717804 4.0071056 -5.4662241 -1.2024156 -198.12589 0 434800 -198.12596 -198.12596 -0.46312235 -1.0266865 -0.39888903 0.036208497 -198.12596 0 434900 -198.12598 -198.12598 0.12039685 -0.067313735 0.080279115 0.34822518 -198.12598 0 435000 -198.12598 -198.12598 0.16982987 -0.033990249 0.11351152 0.42996833 -198.12598 0 435100 -198.12598 -198.12598 0.33228142 0.19047597 0.11009452 0.69627375 -198.12598 0 435200 -198.12599 -198.12599 0.046987465 -0.20400336 0.097834011 0.24713175 -198.12599 0 435300 -198.12599 -198.12599 0.025953429 0.0092682539 0.035583875 0.033008158 -198.12599 0 435400 -198.12599 -198.12599 0.0073083234 0.057723545 0.10422375 -0.14002233 -198.12599 0 435500 -198.12599 -198.12599 -0.20296351 -0.17834958 -0.54246904 0.11192808 -198.12599 0 435600 -198.12599 -198.12599 0.0002156661 -0.0010854415 -0.0011938284 0.0029262681 -198.12599 0 435700 -198.12599 -198.12599 0.00055026534 0.0016202918 0.0014942067 -0.0014637025 -198.12599 0 435800 -198.12599 -198.12599 -1.1678551e-08 2.4366051e-07 7.8458601e-08 -3.5715476e-07 -198.12599 0 435900 -198.12599 -198.12599 -3.1359658e-09 2.3550246e-08 -2.4175807e-08 -8.7823362e-09 -198.12599 0 435919 -198.12599 -198.12599 -2.6020382e-09 -1.5262673e-09 1.6103053e-09 -7.8901527e-09 -198.12599 0 Loop time of 43.6154 on 1 procs for 1332 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.124203336 -198.125986005 -198.125986005 Force two-norm initial, final = 0.459987 7.02507e-11 Force max component initial, final = 0.431819 3.21703e-11 Final line search alpha, max atom move = 1 3.21703e-11 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.505 | 38.505 | 38.505 | 0.0 | 88.28 Neigh | 2.6181 | 2.6181 | 2.6181 | 0.0 | 6.00 Comm | 0.56457 | 0.56457 | 0.56457 | 0.0 | 1.29 Output | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.00 Modify | 0.023271 | 0.023271 | 0.023271 | 0.0 | 0.05 Other | | 1.904 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 273 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435919 -198.17224 -198.17224 -15.258489 12.837226 24.828233 -83.440927 -198.17224 0 436000 -198.17334 -198.17334 0.17989969 -2.3425494 1.6806951 1.2015534 -198.17334 0 436100 -198.17339 -198.17339 0.038196877 0.29935946 -0.37387112 0.18910229 -198.17339 0 436200 -198.17339 -198.17339 0.20897368 0.27202216 0.28830516 0.0665937 -198.17339 0 436300 -198.1734 -198.1734 0.21470307 0.071257788 0.37383019 0.19902124 -198.1734 0 436400 -198.1734 -198.1734 0.21480107 0.16411605 0.13681138 0.34347579 -198.1734 0 436500 -198.1734 -198.1734 0.15974068 0.11382865 0.14054185 0.22485153 -198.1734 0 436600 -198.1734 -198.1734 0.099790762 0.087038114 0.079130569 0.1332036 -198.1734 0 436700 -198.1734 -198.1734 0.074848699 0.078854975 0.11645393 0.029237187 -198.1734 0 436800 -198.1734 -198.1734 0.0052641981 -0.0048551868 0.044123807 -0.023476026 -198.1734 0 436900 -198.1734 -198.1734 0.011128072 0.015830389 0.013631862 0.0039219647 -198.1734 0 437000 -198.1734 -198.1734 0.001540947 0.0048092717 -0.0058300722 0.0056436415 -198.1734 0 437100 -198.1734 -198.1734 -0.00038340234 -0.0018945923 0.0017088078 -0.00096442253 -198.1734 0 437193 -198.1734 -198.1734 0.00015884126 -0.0014668588 -0.0005696815 0.0025130641 -198.1734 0 Loop time of 40.7519 on 1 procs for 1274 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.172242847 -198.173397968 -198.173397968 Force two-norm initial, final = 0.364876 1.24604e-05 Force max component initial, final = 0.340075 1.02443e-05 Final line search alpha, max atom move = 1 1.02443e-05 Iterations, force evaluations = 1274 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.383 | 37.383 | 37.383 | 0.0 | 91.73 Neigh | 1.1173 | 1.1173 | 1.1173 | 0.0 | 2.74 Comm | 0.59591 | 0.59591 | 0.59591 | 0.0 | 1.46 Output | 0.020932 | 0.020932 | 0.020932 | 0.0 | 0.05 Modify | 0.0027819 | 0.0027819 | 0.0027819 | 0.0 | 0.01 Other | | 1.632 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 172 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 : 437193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437193 -198.2062 -198.2062 -10.980928 -3.9815082 29.38516 -58.346437 -198.2062 0 437200 -198.20655 -198.20655 8.2250027 4.7992387 17.687191 2.1885788 -198.20655 0 437300 -198.20677 -198.20677 1.5448297 1.7809934 0.94147339 1.9120224 -198.20677 0 437400 -198.20679 -198.20679 0.33515597 0.37861958 0.94228344 -0.31543513 -198.20679 0 437500 -198.20679 -198.20679 -0.43437461 -0.5801944 -0.27026552 -0.45266393 -198.20679 0 437600 -198.20679 -198.20679 0.056005665 0.069136622 0.056902442 0.04197793 -198.20679 0 437700 -198.20679 -198.20679 -0.015283403 -0.023700018 -0.010937003 -0.011213188 -198.20679 0 437800 -198.20679 -198.20679 -0.0033299873 -0.00057311515 -0.0059315426 -0.0034853042 -198.20679 0 437900 -198.20679 -198.20679 0.000501926 -0.00013321161 -6.1636136e-05 0.0017006257 -198.20679 0 438000 -198.20679 -198.20679 1.5386039e-06 7.6450428e-05 3.5448216e-05 -0.00010728283 -198.20679 0 438100 -198.20679 -198.20679 -2.6026637e-11 3.8320166e-09 3.2406966e-10 -4.2341662e-09 -198.20679 0 438125 -198.20679 -198.20679 1.549776e-08 1.1242468e-08 2.3150617e-08 1.2100195e-08 -198.20679 0 Loop time of 29.8842 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.206198993 -198.206788661 -198.206788661 Force two-norm initial, final = 0.270963 1.20918e-10 Force max component initial, final = 0.237763 9.43157e-11 Final line search alpha, max atom move = 1 9.43157e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.285 | 27.285 | 27.285 | 0.0 | 91.30 Neigh | 1.2289 | 1.2289 | 1.2289 | 0.0 | 4.11 Comm | 0.29222 | 0.29222 | 0.29222 | 0.0 | 0.98 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0020106 | 0.0020106 | 0.0020106 | 0.0 | 0.01 Other | | 1.076 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 158 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 : 438125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438125 -198.22434 -198.22434 -3.41196 -17.96708 35.054259 -27.323059 -198.22434 0 438200 -198.2245 -198.2245 0.46278613 3.4038665 -2.6771944 0.66168624 -198.2245 0 438300 -198.22451 -198.22451 0.17318046 0.75750428 0.25067651 -0.48863942 -198.22451 0 438400 -198.22451 -198.22451 0.10864382 0.20193063 0.19693721 -0.072936377 -198.22451 0 438500 -198.22451 -198.22451 0.0076715549 0.023121615 -0.0051078317 0.0050008817 -198.22451 0 438600 -198.22451 -198.22451 0.0060372491 0.0079301422 0.015452886 -0.0052712806 -198.22451 0 438700 -198.22451 -198.22451 -0.0010861223 0.0066470849 -0.0066893097 -0.003216142 -198.22451 0 438800 -198.22451 -198.22451 0.00020225385 -3.5095128e-05 2.2371217e-05 0.00061948547 -198.22451 0 438829 -198.22451 -198.22451 -0.00095139755 -0.0017584741 -0.00088401266 -0.00021170592 -198.22451 0 Loop time of 22.4408 on 1 procs for 704 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.224336075 -198.224510963 -198.224510963 Force two-norm initial, final = 0.197028 8.4635e-06 Force max component initial, final = 0.142832 7.16566e-06 Final line search alpha, max atom move = 1 7.16566e-06 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.872 | 20.872 | 20.872 | 0.0 | 93.01 Neigh | 0.63946 | 0.63946 | 0.63946 | 0.0 | 2.85 Comm | 0.32448 | 0.32448 | 0.32448 | 0.0 | 1.45 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.01 Other | | 0.603 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 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 : 438829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438829 -198.22672 -198.22672 -2.5203733 -38.675745 36.305208 -5.1905834 -198.22672 0 438900 -198.22677 -198.22677 -0.53993996 -0.79125787 0.45839283 -1.2869548 -198.22677 0 439000 -198.22678 -198.22678 0.16307229 0.077159218 0.034437294 0.37762036 -198.22678 0 439100 -198.22678 -198.22678 0.23062258 0.045916207 0.096433787 0.54951773 -198.22678 0 439200 -198.22678 -198.22678 0.24515503 0.23431753 0.23183833 0.26930921 -198.22678 0 439300 -198.22678 -198.22678 0.27463829 0.080978248 0.095175122 0.6477615 -198.22678 0 439400 -198.22678 -198.22678 0.17279435 0.084237026 0.084474392 0.34967162 -198.22678 0 439500 -198.22678 -198.22678 0.13139002 0.077963226 0.08020344 0.23600338 -198.22678 0 439600 -198.22678 -198.22678 0.153514 0.07768183 0.079754528 0.30310563 -198.22678 0 439700 -198.22678 -198.22678 0.11674698 0.08026268 0.081278128 0.18870014 -198.22678 0 439800 -198.22678 -198.22678 0.076810457 0.055686099 0.056300221 0.11844505 -198.22678 0 439900 -198.22678 -198.22678 -0.0015243517 -0.0047836354 0.017396066 -0.017185485 -198.22678 0 439999 -198.22678 -198.22678 5.6875726e-05 0.0026777978 -0.0042157164 0.0017085458 -198.22678 0 Loop time of 36.4653 on 1 procs for 1170 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.226719815 -198.226778324 -198.226778324 Force two-norm initial, final = 0.217277 2.73216e-05 Force max component initial, final = 0.157583 1.71704e-05 Final line search alpha, max atom move = 1 1.71704e-05 Iterations, force evaluations = 1170 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.407 | 34.407 | 34.407 | 0.0 | 94.35 Neigh | 0.051118 | 0.051118 | 0.051118 | 0.0 | 0.14 Comm | 0.41797 | 0.41797 | 0.41797 | 0.0 | 1.15 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.018934 | 0.018934 | 0.018934 | 0.0 | 0.05 Other | | 1.57 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439999 -198.21514 -198.21514 3.4925127 -50.323066 39.579422 21.221182 -198.21514 0 440000 -198.21519 -198.21519 -5.8058734 -1.8574936 -2.0153095 -13.544817 -198.21519 0 440100 -198.21527 -198.21527 0.27964232 -0.081378664 0.3781875 0.54211814 -198.21527 0 440200 -198.21527 -198.21527 -0.32004281 -0.57791266 -0.50211653 0.11990075 -198.21527 0 440300 -198.21527 -198.21527 -0.23248043 -0.41190848 -0.44026989 0.15473709 -198.21527 0 440400 -198.21527 -198.21527 0.12143945 0.13154272 0.12772589 0.10504974 -198.21527 0 440500 -198.21527 -198.21527 -0.012171001 -0.038244903 0.046290718 -0.044558817 -198.21527 0 440600 -198.21527 -198.21527 -0.03443708 -0.032819903 -0.026835776 -0.043655562 -198.21527 0 440700 -198.21527 -198.21527 0.0057656169 -0.021909761 0.037079485 0.0021271264 -198.21527 0 440800 -198.21527 -198.21527 0.0047658395 0.01216712 -0.022166112 0.02429651 -198.21527 0 440900 -198.21527 -198.21527 0.0029792326 0.0048587913 -1.0140157e-05 0.0040890465 -198.21527 0 441000 -198.21527 -198.21527 0.009724373 0.0025733515 0.010000432 0.016599336 -198.21527 0 441100 -198.21527 -198.21527 -0.0060762344 -0.00071694659 -0.0040465753 -0.013465181 -198.21527 0 441200 -198.21527 -198.21527 0.0022966928 -0.00094335644 0.0042793845 0.0035540504 -198.21527 0 441300 -198.21527 -198.21527 0.0069850148 0.0010630425 0.0082763797 0.011615622 -198.21527 0 441400 -198.21527 -198.21527 -0.00093743428 -0.00084478676 -0.0026490201 0.00068150407 -198.21527 0 441500 -198.21527 -198.21527 4.3072286e-05 9.7639598e-05 -2.7779865e-05 5.9357127e-05 -198.21527 0 441600 -198.21527 -198.21527 -6.0311925e-08 -7.2682463e-08 -6.8745789e-08 -3.9507524e-08 -198.21527 0 441634 -198.21527 -198.21527 1.0536583e-08 -7.6769396e-09 -4.5252302e-09 4.381192e-08 -198.21527 0 Loop time of 50.7899 on 1 procs for 1635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.215136601 -198.215268574 -198.215268574 Force two-norm initial, final = 0.27535 1.8494e-10 Force max component initial, final = 0.205018 1.7848e-10 Final line search alpha, max atom move = 1 1.7848e-10 Iterations, force evaluations = 1635 3268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.444 | 47.444 | 47.444 | 0.0 | 93.41 Neigh | 0.46756 | 0.46756 | 0.46756 | 0.0 | 0.92 Comm | 0.66823 | 0.66823 | 0.66823 | 0.0 | 1.32 Output | 0.021116 | 0.021116 | 0.021116 | 0.0 | 0.04 Modify | 0.024018 | 0.024018 | 0.024018 | 0.0 | 0.05 Other | | 2.165 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 441634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441634 -198.19261 -198.19261 7.1043595 -58.476934 39.087177 40.702835 -198.19261 0 441700 -198.19293 -198.19293 1.1938534 1.7557568 0.79340816 1.0323952 -198.19293 0 441800 -198.19294 -198.19294 0.17261402 0.10261683 0.34908442 0.066140823 -198.19294 0 441900 -198.19294 -198.19294 0.18765666 0.054192556 0.11881645 0.38996096 -198.19294 0 442000 -198.19294 -198.19294 -0.055293183 -0.033979919 -0.032988059 -0.098911572 -198.19294 0 442100 -198.19294 -198.19294 -0.039314902 -0.11161203 -0.047433456 0.04110078 -198.19294 0 442200 -198.19294 -198.19294 0.030239185 0.040473745 -0.0036296429 0.053873454 -198.19294 0 442300 -198.19294 -198.19294 0.094397599 0.14092853 0.1598477 -0.017583431 -198.19294 0 442400 -198.19294 -198.19294 0.0047864815 0.015164147 0.011794192 -0.012598894 -198.19294 0 442500 -198.19294 -198.19294 0.0044281196 0.009484178 0.014287324 -0.010487143 -198.19294 0 442575 -198.19294 -198.19294 0.00044252684 0.0017691022 0.002015514 -0.0024570357 -198.19294 0 Loop time of 30.1094 on 1 procs for 941 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192609954 -198.192942395 -198.192942395 Force two-norm initial, final = 0.332715 1.48736e-05 Force max component initial, final = 0.238242 1.00093e-05 Final line search alpha, max atom move = 1 1.00093e-05 Iterations, force evaluations = 941 1881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.904 | 27.904 | 27.904 | 0.0 | 92.68 Neigh | 0.73408 | 0.73408 | 0.73408 | 0.0 | 2.44 Comm | 0.2752 | 0.2752 | 0.2752 | 0.0 | 0.91 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0020924 | 0.0020924 | 0.0020924 | 0.0 | 0.01 Other | | 1.193 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 95 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442575 -198.16424 -198.16424 9.3437971 -1.9518732 -21.043657 51.026922 -198.16424 0 442600 -198.1646 -198.1646 -0.91120112 -0.16141865 0.28755796 -2.8597427 -198.1646 0 442700 -198.16465 -198.16465 0.2755861 0.20418252 -0.12247033 0.74504612 -198.16465 0 442800 -198.16466 -198.16466 -0.072982896 -0.053729812 -0.06233448 -0.1028844 -198.16466 0 442900 -198.16466 -198.16466 -0.24570815 -0.10712854 -0.12361075 -0.50638515 -198.16466 0 443000 -198.16466 -198.16466 0.041926336 -0.11681036 0.034973058 0.20761631 -198.16466 0 443100 -198.16466 -198.16466 0.040533321 0.065051106 0.074354135 -0.017805277 -198.16466 0 443200 -198.16466 -198.16466 -0.019936274 -0.016029603 -0.010955957 -0.032823264 -198.16466 0 443300 -198.16466 -198.16466 -0.033955464 -0.040961187 -0.044536241 -0.016368965 -198.16466 0 443400 -198.16466 -198.16466 0.0053122942 0.00052160908 0.00072172091 0.014693553 -198.16466 0 443500 -198.16466 -198.16466 0.0066547157 -0.00087218824 -0.00024157563 0.021077911 -198.16466 0 443600 -198.16466 -198.16466 0.0063848203 0.00097035883 0.0014404536 0.016743648 -198.16466 0 443700 -198.16466 -198.16466 -0.0016939184 -0.002299493 0.0036044999 -0.0063867622 -198.16466 0 443800 -198.16466 -198.16466 0.0045396446 0.0036506155 0.0058435241 0.0041247942 -198.16466 0 443895 -198.16466 -198.16466 5.6327203e-07 -1.8348541e-06 4.049217e-06 -5.2454684e-07 -198.16466 0 Loop time of 42.1538 on 1 procs for 1320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.164238986 -198.164661262 -198.164661262 Force two-norm initial, final = 0.228822 6.45007e-07 Force max component initial, final = 0.207902 1.39657e-07 Final line search alpha, max atom move = 0.5 6.98285e-08 Iterations, force evaluations = 1320 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.467 | 38.467 | 38.467 | 0.0 | 91.25 Neigh | 1.2359 | 1.2359 | 1.2359 | 0.0 | 2.93 Comm | 0.7068 | 0.7068 | 0.7068 | 0.0 | 1.68 Output | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.00 Modify | 0.0029085 | 0.0029085 | 0.0029085 | 0.0 | 0.01 Other | | 1.741 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 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 : 443895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443895 -198.13051 -198.13051 9.8603706 -63.840349 34.245528 59.175933 -198.13051 0 443900 -198.13085 -198.13085 28.837712 -6.1946611 78.851296 13.8565 -198.13085 0 444000 -198.13113 -198.13113 0.51484047 1.5566129 2.3837895 -2.395881 -198.13113 0 444100 -198.13115 -198.13115 0.22689587 0.31774236 0.28310911 0.079836151 -198.13115 0 444200 -198.13115 -198.13115 -0.004436968 0.0086203804 0.01216775 -0.034099035 -198.13115 0 444300 -198.13115 -198.13115 0.023238626 0.028992553 0.032385872 0.0083374538 -198.13115 0 444400 -198.13115 -198.13115 -0.0004283511 0.00030933799 0.0087964441 -0.010390835 -198.13115 0 444500 -198.13115 -198.13115 0.011556384 0.042226162 0.061588052 -0.069145061 -198.13115 0 444600 -198.13115 -198.13115 -0.011027671 -0.033290468 -0.004863702 0.0050711569 -198.13115 0 444700 -198.13115 -198.13115 0.00090689771 0.00087354008 0.00095230517 0.00089484788 -198.13115 0 444800 -198.13115 -198.13115 0.00021507845 0.00023296124 0.00020961625 0.00020265787 -198.13115 0 444875 -198.13115 -198.13115 1.6196795e-06 4.0879681e-06 3.6656467e-06 -2.8945763e-06 -198.13115 0 Loop time of 32.288 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 = -198.130514178 -198.131151278 -198.131151278 Force two-norm initial, final = 0.384346 4.64386e-08 Force max component initial, final = 0.260132 1.66649e-08 Final line search alpha, max atom move = 1 1.66649e-08 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.619 | 28.619 | 28.619 | 0.0 | 88.64 Neigh | 1.9447 | 1.9447 | 1.9447 | 0.0 | 6.02 Comm | 0.53732 | 0.53732 | 0.53732 | 0.0 | 1.66 Output | 0.016632 | 0.016632 | 0.016632 | 0.0 | 0.05 Modify | 0.0021892 | 0.0021892 | 0.0021892 | 0.0 | 0.01 Other | | 1.168 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 209 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 444875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444875 -198.09454 -198.09454 12.480384 -61.678362 32.130967 66.988547 -198.09454 0 444900 -198.09518 -198.09518 3.6234239 4.0628553 4.3223874 2.4850291 -198.09518 0 445000 -198.09527 -198.09527 0.23987606 2.7576993 0.78708279 -2.8251539 -198.09527 0 445100 -198.09527 -198.09527 0.18938743 0.42248618 -0.14783835 0.29351445 -198.09527 0 445200 -198.09527 -198.09527 -0.092072764 -0.14877416 -0.095434761 -0.032009376 -198.09527 0 445300 -198.09527 -198.09527 0.10325941 0.16988383 0.15511652 -0.015222124 -198.09527 0 445400 -198.09527 -198.09527 0.0014153133 0.0013588548 -0.00025739665 0.0031444816 -198.09527 0 445500 -198.09527 -198.09527 0.00013770479 6.5426334e-05 6.4625099e-06 0.00034122553 -198.09527 0 445592 -198.09527 -198.09527 3.3943416e-07 -1.8525111e-05 1.9744234e-05 -2.008203e-07 -198.09527 0 Loop time of 23.4405 on 1 procs for 717 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.094541626 -198.095274756 -198.095274756 Force two-norm initial, final = 0.397085 2.78715e-07 Force max component initial, final = 0.272983 8.0451e-08 Final line search alpha, max atom move = 1 8.0451e-08 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.24 | 21.24 | 21.24 | 0.0 | 90.61 Neigh | 0.9266 | 0.9266 | 0.9266 | 0.0 | 3.95 Comm | 0.52974 | 0.52974 | 0.52974 | 0.0 | 2.26 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0016208 | 0.0016208 | 0.0016208 | 0.0 | 0.01 Other | | 0.7418 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 125 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 : 445592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445592 -198.05971 -198.05971 12.209032 -56.564479 28.554582 64.636994 -198.05971 0 445600 -198.06017 -198.06017 0.066898197 2.6710646 0.70576085 -3.1761309 -198.06017 0 445700 -198.06038 -198.06038 0.857754 1.2049021 2.2820584 -0.91369855 -198.06038 0 445800 -198.06039 -198.06039 -0.61936626 -0.25980989 -0.95607293 -0.64221596 -198.06039 0 445900 -198.06039 -198.06039 0.56190685 0.33730214 0.32272694 1.0256915 -198.06039 0 446000 -198.0604 -198.0604 -0.038505895 -0.27211082 0.085572869 0.071020264 -198.0604 0 446100 -198.0604 -198.0604 0.012737094 0.014277775 0.014272058 0.0096614486 -198.0604 0 446200 -198.0604 -198.0604 -0.00016305348 -0.00075482599 0.0018772978 -0.0016116322 -198.0604 0 446300 -198.0604 -198.0604 1.2643667e-06 4.7610985e-06 1.1146756e-05 -1.2114755e-05 -198.0604 0 446400 -198.0604 -198.0604 4.2051015e-06 3.6470913e-06 4.963692e-06 4.0045211e-06 -198.0604 0 446500 -198.0604 -198.0604 4.8116359e-09 3.5632211e-09 1.379469e-08 -2.9230033e-09 -198.0604 0 446554 -198.0604 -198.0604 2.9709662e-08 3.3171149e-08 2.5613868e-08 3.034397e-08 -198.0604 0 Loop time of 30.5341 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.059714267 -198.060395161 -198.060395161 Force two-norm initial, final = 0.37251 2.12035e-10 Force max component initial, final = 0.263429 1.35247e-10 Final line search alpha, max atom move = 1 1.35247e-10 Iterations, force evaluations = 962 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.145 | 28.145 | 28.145 | 0.0 | 92.18 Neigh | 0.58301 | 0.58301 | 0.58301 | 0.0 | 1.91 Comm | 0.59842 | 0.59842 | 0.59842 | 0.0 | 1.96 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0021055 | 0.0021055 | 0.0021055 | 0.0 | 0.01 Other | | 1.205 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 102 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 : 446554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446554 -198.02884 -198.02884 11.451729 -48.452624 23.153837 59.653975 -198.02884 0 446600 -198.02935 -198.02935 -0.060120034 1.1568582 -0.13772372 -1.1994945 -198.02935 0 446700 -198.02938 -198.02938 0.37740619 -0.66042358 0.056456543 1.7361856 -198.02938 0 446800 -198.02939 -198.02939 -0.055480921 0.074169216 -0.014757111 -0.22585487 -198.02939 0 446900 -198.02939 -198.02939 0.0065562323 0.022505103 0.018537452 -0.021373858 -198.02939 0 447000 -198.02939 -198.02939 -0.0039408449 -0.010668842 0.0056605296 -0.0068142224 -198.02939 0 447100 -198.02939 -198.02939 -1.944607e-05 0.00064424105 -0.0013619166 0.00065933738 -198.02939 0 447200 -198.02939 -198.02939 -6.4675588e-07 3.950532e-06 2.5607838e-06 -8.4515834e-06 -198.02939 0 447294 -198.02939 -198.02939 2.92878e-10 2.6071511e-09 7.7830409e-09 -9.5115581e-09 -198.02939 0 Loop time of 24.216 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.028843866 -198.029386388 -198.029386388 Force two-norm initial, final = 0.33039 4.32267e-10 Force max component initial, final = 0.243149 8.69146e-11 Final line search alpha, max atom move = 0.5 4.34573e-11 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.602 | 21.602 | 21.602 | 0.0 | 89.21 Neigh | 1.1222 | 1.1222 | 1.1222 | 0.0 | 4.63 Comm | 0.37006 | 0.37006 | 0.37006 | 0.0 | 1.53 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0016356 | 0.0016356 | 0.0016356 | 0.0 | 0.01 Other | | 1.12 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 142 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 : 447294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447294 -198.00411 -198.00411 8.6551108 -38.733355 17.737166 46.961521 -198.00411 0 447300 -198.00433 -198.00433 1.8540908 3.597348 -0.57809556 2.5430199 -198.00433 0 447400 -198.00444 -198.00444 -0.57890746 0.8130492 -0.0009217371 -2.5488498 -198.00444 0 447500 -198.00445 -198.00445 -0.9316337 -1.65142 -1.2633863 0.11990519 -198.00445 0 447600 -198.00445 -198.00445 -0.063409856 -0.019507414 0.0038006658 -0.17452282 -198.00445 0 447700 -198.00445 -198.00445 0.075657092 0.13207077 0.067096773 0.027803732 -198.00445 0 447800 -198.00445 -198.00445 -0.18799488 -0.14276118 -0.13746771 -0.28375575 -198.00445 0 447900 -198.00445 -198.00445 -0.0011098818 0.00011691051 -0.0011617386 -0.0022848173 -198.00445 0 448000 -198.00445 -198.00445 0.00016340717 0.00012801389 0.00010861729 0.00025359034 -198.00445 0 448100 -198.00445 -198.00445 3.2793653e-06 3.2111287e-05 -6.6939029e-05 4.4665838e-05 -198.00445 0 448200 -198.00445 -198.00445 2.9132654e-06 5.478736e-05 -1.6834716e-05 -2.9212847e-05 -198.00445 0 448300 -198.00445 -198.00445 -3.8241134e-06 -1.1520503e-06 -1.945781e-05 9.1375197e-06 -198.00445 0 448369 -198.00445 -198.00445 -3.7348023e-09 1.4517733e-05 1.8224179e-05 -3.2753116e-05 -198.00445 0 Loop time of 34.8226 on 1 procs for 1075 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.004107707 -198.004451014 -198.004451014 Force two-norm initial, final = 0.261108 1.64272e-07 Force max component initial, final = 0.191436 1.33505e-07 Final line search alpha, max atom move = 1 1.33505e-07 Iterations, force evaluations = 1075 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.86 | 30.86 | 30.86 | 0.0 | 88.62 Neigh | 1.8661 | 1.8661 | 1.8661 | 0.0 | 5.36 Comm | 0.69354 | 0.69354 | 0.69354 | 0.0 | 1.99 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0022953 | 0.0022953 | 0.0022953 | 0.0 | 0.01 Other | | 1.4 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 200 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 448369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448369 -197.987 -197.987 7.3536183 -25.228214 12.042958 35.246111 -197.987 0 448400 -197.98715 -197.98715 1.2008876 3.0375738 -0.40880577 0.97389494 -197.98715 0 448500 -197.98717 -197.98717 0.70231851 1.5255891 -0.46539468 1.0467611 -197.98717 0 448600 -197.98717 -197.98717 -0.40975348 -0.28699197 -0.45483133 -0.48743713 -197.98717 0 448700 -197.98717 -197.98717 -0.042772376 -0.057884879 -0.0099501641 -0.060482084 -197.98717 0 448800 -197.98717 -197.98717 0.29968035 0.24582859 0.20793226 0.4452802 -197.98717 0 448900 -197.98717 -197.98717 0.063906682 0.10854224 0.068707973 0.014469832 -197.98717 0 449000 -197.98717 -197.98717 -0.0017321766 -0.013418814 0.03108847 -0.022866186 -197.98717 0 449034 -197.98717 -197.98717 -0.00070386395 0.0032597971 0.0013940516 -0.0067654405 -197.98717 0 Loop time of 21.1201 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.986997351 -197.987171371 -197.987171371 Force two-norm initial, final = 0.185231 3.11781e-05 Force max component initial, final = 0.143691 2.75798e-05 Final line search alpha, max atom move = 1 2.75798e-05 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.558 | 19.558 | 19.558 | 0.0 | 92.60 Neigh | 0.50896 | 0.50896 | 0.50896 | 0.0 | 2.41 Comm | 0.25046 | 0.25046 | 0.25046 | 0.0 | 1.19 Output | 0.016603 | 0.016603 | 0.016603 | 0.0 | 0.08 Modify | 0.0014369 | 0.0014369 | 0.0014369 | 0.0 | 0.01 Other | | 0.7849 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 449034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449034 -197.97852 -197.97852 4.4237548 -11.717615 7.3841442 17.604735 -197.97852 0 449100 -197.97857 -197.97857 0.83889295 0.57089163 0.97292879 0.97285844 -197.97857 0 449200 -197.97857 -197.97857 -0.17190972 0.20881772 0.17316611 -0.89771297 -197.97857 0 449300 -197.97857 -197.97857 0.0076293967 0.033076552 0.039168191 -0.049356553 -197.97857 0 449400 -197.97857 -197.97857 -0.024500275 0.16441209 -0.04116218 -0.19675073 -197.97857 0 449500 -197.97857 -197.97857 0.0064342418 0.036465614 0.0039258393 -0.021088728 -197.97857 0 449600 -197.97857 -197.97857 0.012018703 0.021078342 -4.5870631e-05 0.015023639 -197.97857 0 449700 -197.97857 -197.97857 -0.0016220366 0.0082534512 -0.0084096028 -0.0047099584 -197.97857 0 449722 -197.97857 -197.97857 -0.0026304212 -0.0077178371 -0.0019246415 0.0017512151 -197.97857 0 Loop time of 21.6122 on 1 procs for 688 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.97852244 -197.978569061 -197.978569061 Force two-norm initial, final = 0.0923078 4.44735e-05 Force max component initial, final = 0.0717761 3.14695e-05 Final line search alpha, max atom move = 1 3.14695e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.13 | 20.13 | 20.13 | 0.0 | 93.14 Neigh | 0.33391 | 0.33391 | 0.33391 | 0.0 | 1.55 Comm | 0.34835 | 0.34835 | 0.34835 | 0.0 | 1.61 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.01 Other | | 0.798 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 449722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449722 -197.97924 -197.97924 -1.0457325 -0.53059419 -0.57347736 -2.0331261 -197.97924 0 449800 -197.97925 -197.97925 -0.38634049 -0.3810133 -0.29231335 -0.48569481 -197.97925 0 449900 -197.97925 -197.97925 0.077800759 0.14511286 0.11795767 -0.029668255 -197.97925 0 450000 -197.97925 -197.97925 0.085016916 0.1722734 0.152105 -0.069327652 -197.97925 0 450100 -197.97925 -197.97925 0.24656688 0.26770661 0.24351619 0.22847783 -197.97925 0 450200 -197.97925 -197.97925 -0.094242749 -0.034787049 -0.090877519 -0.15706368 -197.97925 0 450300 -197.97925 -197.97925 0.023625803 0.00091514262 0.049356544 0.020605722 -197.97925 0 450400 -197.97925 -197.97925 0.0034405763 0.004781762 0.0029087946 0.0026311722 -197.97925 0 450500 -197.97925 -197.97925 -0.0013875932 -0.0013492953 -0.0015786473 -0.0012348368 -197.97925 0 450600 -197.97925 -197.97925 -3.5200899e-06 -2.7688607e-06 -3.0859967e-06 -4.7054122e-06 -197.97925 0 450700 -197.97925 -197.97925 -1.1031028e-07 -7.6832771e-08 -3.2214808e-07 6.8050021e-08 -197.97925 0 450800 -197.97925 -197.97925 3.0649329e-09 4.7633539e-09 3.4890553e-09 9.4238942e-10 -197.97925 0 450900 -197.97925 -197.97925 -2.3107853e-09 1.4252387e-09 -3.4529546e-09 -4.90464e-09 -197.97925 0 450948 -197.97925 -197.97925 -2.4231768e-10 -9.6878461e-10 3.6463132e-09 -3.4044816e-09 -197.97925 0 Loop time of 37.9816 on 1 procs for 1226 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.979244295 -197.979248564 -197.979248564 Force two-norm initial, final = 0.00970615 2.09263e-11 Force max component initial, final = 0.00828958 1.48669e-11 Final line search alpha, max atom move = 1 1.48669e-11 Iterations, force evaluations = 1226 2451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.77 | 35.77 | 35.77 | 0.0 | 94.18 Neigh | 0.098794 | 0.098794 | 0.098794 | 0.0 | 0.26 Comm | 0.74002 | 0.74002 | 0.74002 | 0.0 | 1.95 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.0027614 | 0.0027614 | 0.0027614 | 0.0 | 0.01 Other | | 1.369 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 450948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450948 -197.98912 -197.98912 -3.678788 13.544924 -6.7407876 -17.8405 -197.98912 0 451000 -197.98917 -197.98917 -0.99188501 0.22249285 -2.5238984 -0.67424945 -197.98917 0 451100 -197.98917 -197.98917 0.060440607 0.34779478 0.23146358 -0.39793654 -197.98917 0 451200 -197.98917 -197.98917 -0.019207741 -0.077272144 -0.14802929 0.16767821 -197.98917 0 451300 -197.98917 -197.98917 0.0083249015 0.017412626 0.022698633 -0.015136554 -197.98917 0 451400 -197.98917 -197.98917 0.010983803 -0.0024693745 0.0066473383 0.028773444 -197.98917 0 451500 -197.98917 -197.98917 0.0098542064 0.01295625 0.016781832 -0.0001754631 -197.98917 0 451600 -197.98917 -197.98917 0.0015969108 -0.014686946 -0.0019897348 0.021467414 -197.98917 0 451700 -197.98917 -197.98917 -0.0013286277 -0.0012353556 -0.0022637512 -0.00048677633 -197.98917 0 451800 -197.98917 -197.98917 -1.2375684e-05 -3.8745112e-05 1.0486986e-05 -8.8689253e-06 -197.98917 0 451900 -197.98917 -197.98917 -3.719778e-08 -7.0328049e-07 7.554694e-07 -1.6378225e-07 -197.98917 0 452000 -197.98917 -197.98917 2.113789e-09 -3.0466757e-08 5.3300499e-08 -1.6492375e-08 -197.98917 0 452077 -197.98917 -197.98917 2.4652556e-09 -1.0519769e-09 2.6327495e-09 5.8149942e-09 -197.98917 0 Loop time of 35.1997 on 1 procs for 1129 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.989122332 -197.989174783 -197.989174783 Force two-norm initial, final = 0.0964769 2.70659e-11 Force max component initial, final = 0.07274 2.37098e-11 Final line search alpha, max atom move = 1 2.37098e-11 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.98 | 32.98 | 32.98 | 0.0 | 93.69 Neigh | 0.25115 | 0.25115 | 0.25115 | 0.0 | 0.71 Comm | 0.40155 | 0.40155 | 0.40155 | 0.0 | 1.14 Output | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.00 Modify | 0.022819 | 0.022819 | 0.022819 | 0.0 | 0.06 Other | | 1.544 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 452077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452077 -198.00753 -198.00753 -9.3153851 25.653189 -14.971344 -38.628001 -198.00753 0 452100 -198.00769 -198.00769 0.58868023 -0.53617337 -1.7652869 4.0675009 -198.00769 0 452200 -198.00772 -198.00772 2.0680912 1.9721052 1.5694666 2.6627019 -198.00772 0 452300 -198.00773 -198.00773 -1.0272697 -0.72311279 -2.0667063 -0.29199013 -198.00773 0 452400 -198.00773 -198.00773 -0.039320884 0.054497952 0.018665352 -0.19112596 -198.00773 0 452500 -198.00773 -198.00773 0.13482063 0.10330654 0.21879035 0.082365001 -198.00773 0 452600 -198.00773 -198.00773 0.0043803682 -0.0061125744 -0.0066905731 0.025944252 -198.00773 0 452700 -198.00773 -198.00773 -0.040275877 -0.018887898 -0.044451816 -0.057487917 -198.00773 0 452800 -198.00773 -198.00773 0.00048634381 0.005417351 -0.0059641011 0.0020057815 -198.00773 0 452900 -198.00773 -198.00773 -8.2559914e-08 -7.4753593e-07 -2.2277894e-07 7.2263513e-07 -198.00773 0 452933 -198.00773 -198.00773 -3.2515158e-07 -3.2583734e-07 -1.2596208e-07 -5.2365533e-07 -198.00773 0 Loop time of 27.8646 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.007531255 -198.007730836 -198.007730836 Force two-norm initial, final = 0.200493 1.95772e-08 Force max component initial, final = 0.15749 4.46803e-09 Final line search alpha, max atom move = 0.5 2.23402e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.203 | 25.203 | 25.203 | 0.0 | 90.45 Neigh | 1.3534 | 1.3534 | 1.3534 | 0.0 | 4.86 Comm | 0.38329 | 0.38329 | 0.38329 | 0.0 | 1.38 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0018883 | 0.0018883 | 0.0018883 | 0.0 | 0.01 Other | | 0.9222 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 452933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452933 -198.03339 -198.03339 -9.9292207 37.919532 -19.32038 -48.386814 -198.03339 0 453000 -198.03371 -198.03371 3.6774142 1.9211601 5.3646973 3.7463851 -198.03371 0 453100 -198.03375 -198.03375 0.92720624 1.1807829 0.20395217 1.3968836 -198.03375 0 453200 -198.03375 -198.03375 0.17503401 0.25723081 0.20905053 0.058820679 -198.03375 0 453300 -198.03375 -198.03375 -0.05581365 -0.023144219 -0.05864407 -0.085652663 -198.03375 0 453400 -198.03375 -198.03375 0.017800229 0.029213901 0.014084024 0.010102763 -198.03375 0 453500 -198.03375 -198.03375 0.030518036 0.012989297 0.016802245 0.061762565 -198.03375 0 453600 -198.03375 -198.03375 -0.014236015 -0.012605755 -0.014365466 -0.015736824 -198.03375 0 453700 -198.03375 -198.03375 -1.435207e-05 -0.00019902429 5.637756e-05 9.9590523e-05 -198.03375 0 453800 -198.03375 -198.03375 -9.6804883e-09 1.9768113e-07 1.4359366e-07 -3.7031625e-07 -198.03375 0 453873 -198.03375 -198.03375 -2.4159633e-07 -9.5259894e-08 -3.7804705e-07 -2.5148205e-07 -198.03375 0 Loop time of 30.7371 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.033385116 -198.033748849 -198.033748849 Force two-norm initial, final = 0.265343 1.95803e-09 Force max component initial, final = 0.19726 1.54123e-09 Final line search alpha, max atom move = 1 1.54123e-09 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.639 | 27.639 | 27.639 | 0.0 | 89.92 Neigh | 1.5425 | 1.5425 | 1.5425 | 0.0 | 5.02 Comm | 0.42041 | 0.42041 | 0.42041 | 0.0 | 1.37 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.00211 | 0.00211 | 0.00211 | 0.0 | 0.01 Other | | 1.133 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 172 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 : 453873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453873 -198.06509 -198.06509 -11.029537 48.522358 -22.827066 -58.783903 -198.06509 0 453900 -198.06555 -198.06555 3.0888377 -3.1941974 8.5681705 3.89254 -198.06555 0 454000 -198.06562 -198.06562 0.40540588 0.4301908 -0.66818457 1.4542114 -198.06562 0 454100 -198.06563 -198.06563 0.034296136 0.033584478 0.13567619 -0.066372257 -198.06563 0 454200 -198.06563 -198.06563 -0.0042297042 -0.042824767 -0.021625122 0.051760776 -198.06563 0 454300 -198.06563 -198.06563 -0.048548787 -0.094763136 -0.035672779 -0.015210448 -198.06563 0 454400 -198.06563 -198.06563 -0.0056191176 -0.0021415988 -0.0090662944 -0.0056494595 -198.06563 0 454500 -198.06563 -198.06563 -0.011031849 -0.013388695 -0.010008134 -0.0096987188 -198.06563 0 454600 -198.06563 -198.06563 0.0012590318 0.0019890345 0.00081418823 0.00097387266 -198.06563 0 454694 -198.06563 -198.06563 2.475062e-08 2.5725812e-07 -3.5411496e-07 1.711087e-07 -198.06563 0 Loop time of 26.8078 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 = -198.06508739 -198.06563025 -198.06563025 Force two-norm initial, final = 0.327503 1.87672e-08 Force max component initial, final = 0.239622 3.9861e-09 Final line search alpha, max atom move = 1 3.9861e-09 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.112 | 24.112 | 24.112 | 0.0 | 89.94 Neigh | 1.3289 | 1.3289 | 1.3289 | 0.0 | 4.96 Comm | 0.40892 | 0.40892 | 0.40892 | 0.0 | 1.53 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0018082 | 0.0018082 | 0.0018082 | 0.0 | 0.01 Other | | 0.9558 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 144 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454694 -198.10034 -198.10034 -12.069826 54.92252 -27.641358 -63.490639 -198.10034 0 454700 -198.10078 -198.10078 4.0995354 -4.6949168 -2.9062239 19.899747 -198.10078 0 454800 -198.101 -198.101 4.6323006 5.5581802 3.641526 4.6971955 -198.101 0 454900 -198.10101 -198.10101 -0.086568095 -0.091777833 -0.056800796 -0.11112566 -198.10101 0 455000 -198.10101 -198.10101 0.12313685 0.20872645 0.19347924 -0.032795141 -198.10101 0 455100 -198.10101 -198.10101 0.018425614 0.009571672 0.019354219 0.026350951 -198.10101 0 455200 -198.10101 -198.10101 0.0098783613 0.011136187 -0.00052244057 0.019021337 -198.10101 0 455300 -198.10101 -198.10101 0.012227565 0.015588397 0.0023582182 0.018736082 -198.10101 0 455400 -198.10101 -198.10101 0.023541659 0.026172281 0.020163956 0.02428874 -198.10101 0 455500 -198.10101 -198.10101 1.4398759e-05 -0.0013505507 0.00036993228 0.0010238147 -198.10101 0 455600 -198.10101 -198.10101 7.1715913e-06 3.913031e-05 1.2058651e-05 -2.9674187e-05 -198.10101 0 455700 -198.10101 -198.10101 -4.388553e-07 -5.6983972e-07 -6.5384727e-07 -9.2878905e-08 -198.10101 0 455754 -198.10101 -198.10101 -6.3204728e-08 -2.2101258e-07 8.3298534e-08 -5.1900134e-08 -198.10101 0 Loop time of 33.6393 on 1 procs for 1060 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.10034133 -198.101011097 -198.101011097 Force two-norm initial, final = 0.363741 9.88926e-10 Force max component initial, final = 0.258781 9.00442e-10 Final line search alpha, max atom move = 1 9.00442e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.12 | 31.12 | 31.12 | 0.0 | 92.51 Neigh | 0.69687 | 0.69687 | 0.69687 | 0.0 | 2.07 Comm | 0.52362 | 0.52362 | 0.52362 | 0.0 | 1.56 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.0023024 | 0.0023024 | 0.0023024 | 0.0 | 0.01 Other | | 1.296 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 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 : 455754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455754 -198.13622 -198.13622 -11.87648 59.189583 -30.972207 -63.846816 -198.13622 0 455800 -198.13689 -198.13689 -2.7925832 2.2155695 1.7840212 -12.37734 -198.13689 0 455900 -198.13692 -198.13692 -0.20947631 0.050918558 0.20467083 -0.88401833 -198.13692 0 456000 -198.13693 -198.13693 -0.17526521 -0.20505083 -0.20232686 -0.11841794 -198.13693 0 456100 -198.13693 -198.13693 -0.032699326 -0.017202998 -0.056823641 -0.02407134 -198.13693 0 456200 -198.13693 -198.13693 0.0038901316 -0.0047199713 0.0067543976 0.0096359684 -198.13693 0 456300 -198.13693 -198.13693 0.00054067862 0.0013418187 0.0022254413 -0.0019452241 -198.13693 0 456400 -198.13693 -198.13693 -0.00011417876 -4.9264042e-05 0.00040266106 -0.00069593331 -198.13693 0 456500 -198.13693 -198.13693 -3.2473061e-05 -3.1241395e-05 -3.209816e-05 -3.4079629e-05 -198.13693 0 456600 -198.13693 -198.13693 9.8919351e-07 8.5375112e-07 8.9639129e-07 1.2174381e-06 -198.13693 0 456700 -198.13693 -198.13693 -1.227673e-09 -4.0740759e-10 1.5922705e-09 -4.8678821e-09 -198.13693 0 456762 -198.13693 -198.13693 1.937912e-10 -1.233309e-09 -2.9158403e-09 4.7305228e-09 -198.13693 0 Loop time of 32.2912 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.136224305 -198.136927532 -198.136927532 Force two-norm initial, final = 0.38005 2.89037e-11 Force max component initial, final = 0.260203 1.92815e-11 Final line search alpha, max atom move = 1 1.92815e-11 Iterations, force evaluations = 1008 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.82 | 29.82 | 29.82 | 0.0 | 92.35 Neigh | 0.85228 | 0.85228 | 0.85228 | 0.0 | 2.64 Comm | 0.46909 | 0.46909 | 0.46909 | 0.0 | 1.45 Output | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.00 Modify | 0.0022335 | 0.0022335 | 0.0022335 | 0.0 | 0.01 Other | | 1.147 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 120 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 : 456762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456762 -198.16927 -198.16927 -9.8091751 59.702754 -33.276897 -55.853383 -198.16927 0 456800 -198.16983 -198.16983 3.1406634 7.3047728 -0.89933562 3.0165529 -198.16983 0 456900 -198.16987 -198.16987 0.42455296 0.20524515 0.57151641 0.49689732 -198.16987 0 457000 -198.16988 -198.16988 -0.23960546 -0.094986871 -0.015090074 -0.60873942 -198.16988 0 457100 -198.16988 -198.16988 -0.17659959 -0.077884737 -0.10993582 -0.34197822 -198.16988 0 457200 -198.16988 -198.16988 -0.0070725197 0.0096267101 0.0086071752 -0.039451444 -198.16988 0 457300 -198.16988 -198.16988 0.0076705464 0.015041666 0.014766649 -0.0067966765 -198.16988 0 457400 -198.16988 -198.16988 -0.070511107 -0.023915459 -0.046224269 -0.14139359 -198.16988 0 457500 -198.16988 -198.16988 0.0011325387 0.00049659038 0.00091892537 0.0019821002 -198.16988 0 457600 -198.16988 -198.16988 -2.345164e-05 -8.6498047e-05 -0.00015063502 0.00016677815 -198.16988 0 457700 -198.16988 -198.16988 6.8433309e-07 -7.3087361e-07 -5.6011033e-07 3.3439832e-06 -198.16988 0 457712 -198.16988 -198.16988 2.5430366e-06 6.8328801e-06 6.7794162e-06 -5.9831866e-06 -198.16988 0 Loop time of 31.0961 on 1 procs for 950 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 = -198.169273263 -198.16987589 -198.16987589 Force two-norm initial, final = 0.362745 4.66369e-08 Force max component initial, final = 0.243288 2.7831e-08 Final line search alpha, max atom move = 1 2.7831e-08 Iterations, force evaluations = 950 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.798 | 28.798 | 28.798 | 0.0 | 92.61 Neigh | 0.6264 | 0.6264 | 0.6264 | 0.0 | 2.01 Comm | 0.42401 | 0.42401 | 0.42401 | 0.0 | 1.36 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.0021937 | 0.0021937 | 0.0021937 | 0.0 | 0.01 Other | | 1.245 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 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 : 457712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457712 -198.19574 -198.19574 -7.896559 56.549242 -34.341824 -45.897094 -198.19574 0 457800 -198.19613 -198.19613 0.89017321 -1.0019813 4.0081879 -0.33568693 -198.19613 0 457900 -198.19615 -198.19615 0.08383199 0.51890587 2.1200778 -2.3874877 -198.19615 0 458000 -198.19616 -198.19616 0.29376391 0.38324346 0.3412504 0.15679786 -198.19616 0 458100 -198.19616 -198.19616 0.12716136 0.1400438 0.0097700049 0.23167027 -198.19616 0 458200 -198.19616 -198.19616 0.18182771 0.071238082 0.11767017 0.35657489 -198.19616 0 458300 -198.19616 -198.19616 0.18075975 0.10455311 0.088262606 0.34946354 -198.19616 0 458400 -198.19616 -198.19616 0.10134128 0.069269687 0.07325466 0.16149948 -198.19616 0 458500 -198.19616 -198.19616 -0.039765927 -0.029127653 -0.021023288 -0.069146839 -198.19616 0 458600 -198.19616 -198.19616 0.034908353 0.073848399 0.069715277 -0.038838617 -198.19616 0 458700 -198.19616 -198.19616 0.021509696 0.023471544 0.023556705 0.017500841 -198.19616 0 458800 -198.19616 -198.19616 -0.022242138 -0.03962474 -0.0047078994 -0.022393775 -198.19616 0 458900 -198.19616 -198.19616 -0.007954789 -0.0013857958 -0.00058448712 -0.021894084 -198.19616 0 459000 -198.19616 -198.19616 -0.013981146 -0.0019890806 -0.0027545569 -0.037199801 -198.19616 0 459100 -198.19616 -198.19616 -0.012767146 -0.0024499846 -0.0032659186 -0.032585535 -198.19616 0 459200 -198.19616 -198.19616 0.010167183 0.0033300453 0.0024647836 0.024706719 -198.19616 0 459300 -198.19616 -198.19616 0.010283674 0.0023171774 0.0043217849 0.02421206 -198.19616 0 459400 -198.19616 -198.19616 0.0091638387 0.0037073365 0.002579061 0.021205119 -198.19616 0 459500 -198.19616 -198.19616 -0.004575124 -0.0045474464 -0.0054957556 -0.0036821699 -198.19616 0 459600 -198.19616 -198.19616 0.050315793 0.016026528 0.078666278 0.056254571 -198.19616 0 459700 -198.19616 -198.19616 0.0366876 0.0040143216 0.0045790297 0.10146945 -198.19616 0 459800 -198.19616 -198.19616 0.031657359 0.008135071 0.0093340986 0.077502907 -198.19616 0 459900 -198.19616 -198.19616 0.023783813 0.00798415 0.036941964 0.026425326 -198.19616 0 460000 -198.19616 -198.19616 -0.0085145581 -0.015486615 -0.016281316 0.006224257 -198.19616 0 460100 -198.19616 -198.19616 -0.0016310857 -0.0046866179 -0.003827219 0.0036205799 -198.19616 0 460200 -198.19616 -198.19616 0.0062738087 0.0057849355 0.0046610125 0.0083754781 -198.19616 0 460300 -198.19616 -198.19616 9.8736824e-05 0.00051054701 -0.00129225 0.0010779135 -198.19616 0 460400 -198.19616 -198.19616 0.00019131673 -0.00087550505 0.00049680745 0.00095264779 -198.19616 0 460500 -198.19616 -198.19616 -3.0123536e-06 -5.9368698e-05 5.7931434e-05 -7.5997965e-06 -198.19616 0 460549 -198.19616 -198.19616 1.6789827e-05 1.750365e-05 1.6817399e-05 1.6048432e-05 -198.19616 0 Loop time of 94.4839 on 1 procs for 2837 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.195743968 -198.196157608 -198.196157608 Force two-norm initial, final = 0.330246 5.5847e-07 Force max component initial, final = 0.230413 1.18637e-07 Final line search alpha, max atom move = 0.5 5.93184e-08 Iterations, force evaluations = 2837 5673 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.248 | 87.248 | 87.248 | 0.0 | 92.34 Neigh | 1.7912 | 1.7912 | 1.7912 | 0.0 | 1.90 Comm | 1.2308 | 1.2308 | 1.2308 | 0.0 | 1.30 Output | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.00 Modify | 0.084774 | 0.084774 | 0.084774 | 0.0 | 0.09 Other | | 4.128 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 196 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 : 460549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460549 -198.21171 -198.21171 -5.7174428 46.884572 -34.763682 -29.273218 -198.21171 0 460600 -198.21188 -198.21188 -3.6537186 -5.7596872 -2.4098384 -2.7916302 -198.21188 0 460700 -198.2119 -198.2119 0.77935215 0.47358439 -0.062815085 1.9272871 -198.2119 0 460800 -198.2119 -198.2119 0.21758929 0.066883122 0.081271322 0.50461341 -198.2119 0 460900 -198.2119 -198.2119 -0.041913274 -0.020857978 -0.024408939 -0.080472906 -198.2119 0 461000 -198.2119 -198.2119 0.089324709 0.057201511 0.058565659 0.15220696 -198.2119 0 461100 -198.2119 -198.2119 0.12233553 0.070369336 0.070891811 0.22574544 -198.2119 0 461200 -198.2119 -198.2119 0.1268797 0.069320925 0.070790302 0.24052787 -198.2119 0 461300 -198.2119 -198.2119 -0.026549493 -0.056990896 -0.042568691 0.019911107 -198.2119 0 461400 -198.2119 -198.2119 -0.018140912 -0.020802045 -0.0070709608 -0.026549729 -198.2119 0 461500 -198.2119 -198.2119 0.00059473965 0.0019000824 0.0012023655 -0.001318229 -198.2119 0 461600 -198.2119 -198.2119 -0.002684697 0.0054210077 -6.2227179e-05 -0.013412872 -198.2119 0 461700 -198.2119 -198.2119 7.0764636e-05 -0.00018178692 -0.00034365234 0.00073773317 -198.2119 0 461800 -198.2119 -198.2119 5.7284737e-06 3.7314159e-05 -8.4304245e-06 -1.1698314e-05 -198.2119 0 461900 -198.2119 -198.2119 3.5781403e-06 7.2417238e-06 -6.6384351e-06 1.0131132e-05 -198.2119 0 462000 -198.2119 -198.2119 -7.774608e-09 5.6680877e-07 -4.0989723e-07 -1.8023537e-07 -198.2119 0 462021 -198.2119 -198.2119 2.0512113e-07 -6.0094616e-08 3.4099822e-07 3.3445978e-07 -198.2119 0 Loop time of 46.2519 on 1 procs for 1472 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.211707878 -198.211896625 -198.211896625 Force two-norm initial, final = 0.267071 1.98198e-09 Force max component initial, final = 0.191023 1.38959e-09 Final line search alpha, max atom move = 1 1.38959e-09 Iterations, force evaluations = 1472 2943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.959 | 42.959 | 42.959 | 0.0 | 92.88 Neigh | 0.74918 | 0.74918 | 0.74918 | 0.0 | 1.62 Comm | 0.68632 | 0.68632 | 0.68632 | 0.0 | 1.48 Output | 0.00065923 | 0.00065923 | 0.00065923 | 0.0 | 0.00 Modify | 0.039794 | 0.039794 | 0.039794 | 0.0 | 0.09 Other | | 1.817 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 462021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462021 -198.21401 -198.21401 0.44587535 36.549076 -31.950834 -3.2606159 -198.21401 0 462100 -198.21405 -198.21405 -0.38901789 -0.7639474 -0.22470624 -0.17840004 -198.21405 0 462200 -198.21405 -198.21405 0.23869556 0.15451718 0.16385969 0.39770982 -198.21405 0 462300 -198.21405 -198.21405 -0.004480506 0.0042829711 -0.0062882401 -0.011436249 -198.21405 0 462400 -198.21405 -198.21405 -0.011617776 -0.0022124963 -0.014384405 -0.018256428 -198.21405 0 462500 -198.21405 -198.21405 -0.0096699641 -0.0050111143 -0.020521724 -0.0034770536 -198.21405 0 462600 -198.21405 -198.21405 -0.0085262763 -0.0082691856 -0.001540756 -0.015768887 -198.21405 0 462698 -198.21405 -198.21405 -0.0065474139 -0.0043409595 -0.0057502958 -0.0095509865 -198.21405 0 Loop time of 21.2392 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.214006409 -198.214053476 -198.214053476 Force two-norm initial, final = 0.198344 5.8804e-05 Force max component initial, final = 0.148905 3.8914e-05 Final line search alpha, max atom move = 1 3.8914e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.603 | 19.603 | 19.603 | 0.0 | 92.30 Neigh | 0.4584 | 0.4584 | 0.4584 | 0.0 | 2.16 Comm | 0.26596 | 0.26596 | 0.26596 | 0.0 | 1.25 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.02184 | 0.02184 | 0.02184 | 0.0 | 0.10 Other | | 0.8899 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 462698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462698 -198.20065 -198.20065 3.6925276 19.506961 -29.3364 20.907022 -198.20065 0 462700 -198.20067 -198.20067 2.4951156 1.8125992 4.9110455 0.76170204 -198.20067 0 462800 -198.20075 -198.20075 0.20303989 0.23394101 0.2289293 0.14624935 -198.20075 0 462900 -198.20075 -198.20075 0.24608843 0.41018308 0.40956057 -0.081478344 -198.20075 0 463000 -198.20075 -198.20075 0.097843629 0.19969252 0.20299564 -0.10915728 -198.20075 0 463100 -198.20075 -198.20075 0.057301013 -0.091029195 -0.15073388 0.41366612 -198.20075 0 463200 -198.20075 -198.20075 0.01556192 0.040402587 -0.0054261382 0.011709312 -198.20075 0 463300 -198.20075 -198.20075 -0.010259912 -0.011952505 -0.0063277437 -0.012499487 -198.20075 0 463400 -198.20075 -198.20075 -0.0040505008 -0.00311428 -0.0036963489 -0.0053408733 -198.20075 0 463500 -198.20075 -198.20075 -2.7814702e-07 -2.9376236e-06 9.048569e-07 1.1983257e-06 -198.20075 0 463600 -198.20075 -198.20075 2.9024448e-08 -4.3247146e-08 -5.337185e-08 1.8369234e-07 -198.20075 0 463700 -198.20075 -198.20075 -8.3599208e-09 2.70184e-08 -2.5871877e-08 -2.6226285e-08 -198.20075 0 463800 -198.20075 -198.20075 1.0222623e-09 1.6842007e-10 1.7286399e-09 1.1697268e-09 -198.20075 0 463900 -198.20075 -198.20075 2.3354198e-10 4.2819045e-10 2.1575886e-10 5.6676609e-11 -198.20075 0 463970 -198.20075 -198.20075 -1.1532546e-09 -1.3242606e-09 -1.675493e-09 -4.6001021e-10 -198.20075 0 Loop time of 39.5392 on 1 procs for 1272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.200647401 -198.200753492 -198.200753492 Force two-norm initial, final = 0.168101 9.08839e-12 Force max component initial, final = 0.119531 6.82815e-12 Final line search alpha, max atom move = 1 6.82815e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.912 | 36.912 | 36.912 | 0.0 | 93.36 Neigh | 0.44095 | 0.44095 | 0.44095 | 0.0 | 1.12 Comm | 0.58316 | 0.58316 | 0.58316 | 0.0 | 1.47 Output | 0.020904 | 0.020904 | 0.020904 | 0.0 | 0.05 Modify | 0.0027928 | 0.0027928 | 0.0027928 | 0.0 | 0.01 Other | | 1.579 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 44 Dangerous builds = 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 : 463970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463970 -198.17131 -198.17131 10.942108 4.3594081 -24.843511 53.310427 -198.17131 0 464000 -198.17171 -198.17171 0.1672243 1.0186916 1.0015789 -1.5185975 -198.17171 0 464100 -198.17176 -198.17176 0.43716996 0.97954722 0.21710335 0.11485931 -198.17176 0 464200 -198.17177 -198.17177 -0.20315751 -0.30521843 -0.44141689 0.13716278 -198.17177 0 464300 -198.17177 -198.17177 -0.098922957 -0.28344251 -0.22353381 0.21020745 -198.17177 0 464400 -198.17177 -198.17177 0.080353242 0.072437601 0.050871898 0.11775023 -198.17177 0 464500 -198.17177 -198.17177 -0.011177149 -0.054356029 0.025830878 -0.0050062973 -198.17177 0 464600 -198.17177 -198.17177 0.0030392215 -0.054765984 0.039221057 0.024662591 -198.17177 0 464686 -198.17177 -198.17177 4.4474494e-06 -3.5120074e-05 1.7795458e-05 3.0666965e-05 -198.17177 0 Loop time of 23.2166 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171309998 -198.171766827 -198.171766827 Force two-norm initial, final = 0.24409 2.52086e-06 Force max component initial, final = 0.21722 5.88261e-07 Final line search alpha, max atom move = 0.5 2.94131e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.503 | 20.503 | 20.503 | 0.0 | 88.31 Neigh | 1.3068 | 1.3068 | 1.3068 | 0.0 | 5.63 Comm | 0.44008 | 0.44008 | 0.44008 | 0.0 | 1.90 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0015683 | 0.0015683 | 0.0015683 | 0.0 | 0.01 Other | | 0.9652 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 464686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464686 -198.12753 -198.12753 14.819363 -13.707041 -20.474167 78.639298 -198.12753 0 464700 -198.12822 -198.12822 -5.3440659 0.64263005 -4.4842034 -12.190624 -198.12822 0 464800 -198.12848 -198.12848 -0.90960546 0.21133381 -1.7284517 -1.2116985 -198.12848 0 464900 -198.12853 -198.12853 -0.20267747 -0.039937335 -0.33796383 -0.23013124 -198.12853 0 465000 -198.12853 -198.12853 -0.018831383 -0.012223911 -0.07594222 0.031671981 -198.12853 0 465100 -198.12853 -198.12853 -0.05140547 0.027631899 0.063446547 -0.24529486 -198.12853 0 465200 -198.12853 -198.12853 -0.074226242 -0.040068013 -0.040791225 -0.14181949 -198.12853 0 465300 -198.12853 -198.12853 -0.0074434765 -0.0042806618 -0.046884441 0.028834673 -198.12853 0 465400 -198.12853 -198.12853 -0.022567059 -0.037901386 -0.0072229204 -0.022576871 -198.12853 0 465500 -198.12853 -198.12853 0.0096096627 0.0051179058 0.019911553 0.0037995292 -198.12853 0 465600 -198.12853 -198.12853 0.0028194754 0.0017372159 0.0032153662 0.0035058441 -198.12853 0 465700 -198.12853 -198.12853 0.014744223 0.013127604 0.0056958976 0.025409168 -198.12853 0 465800 -198.12853 -198.12853 -0.00016150767 -0.00094168471 -0.00095694096 0.0014141027 -198.12853 0 465900 -198.12853 -198.12853 7.1460705e-06 0.00013457713 -0.00013049521 1.7356286e-05 -198.12853 0 466000 -198.12853 -198.12853 5.3035666e-07 1.1945116e-06 -3.0406715e-07 7.0062553e-07 -198.12853 0 466100 -198.12853 -198.12853 -4.0815149e-09 2.2992509e-10 2.9692269e-09 -1.5443697e-08 -198.12853 0 466175 -198.12853 -198.12853 -5.5468451e-10 9.9190571e-10 -2.115251e-09 -5.4070823e-10 -198.12853 0 Loop time of 47.4004 on 1 procs for 1489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.127530126 -198.128530806 -198.128530806 Force two-norm initial, final = 0.34183 2.64107e-11 Force max component initial, final = 0.320456 8.62148e-12 Final line search alpha, max atom move = 1 8.62148e-12 Iterations, force evaluations = 1489 2976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.294 | 43.294 | 43.294 | 0.0 | 91.34 Neigh | 1.33 | 1.33 | 1.33 | 0.0 | 2.81 Comm | 0.79179 | 0.79179 | 0.79179 | 0.0 | 1.67 Output | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.00 Modify | 0.0033314 | 0.0033314 | 0.0033314 | 0.0 | 0.01 Other | | 1.98 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 188 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466175 -198.07245 -198.07245 18.778286 -29.307746 -15.418426 101.06103 -198.07245 0 466200 -198.07381 -198.07381 2.1074873 4.5299456 -21.891508 23.684024 -198.07381 0 466300 -198.07398 -198.07398 -1.6254806 -0.62689016 -7.8798146 3.6302631 -198.07398 0 466400 -198.07401 -198.07401 -0.36556393 0.00048364756 -0.22668375 -0.8704917 -198.07401 0 466500 -198.07402 -198.07402 0.47751946 0.32335276 0.59926535 0.50994026 -198.07402 0 466600 -198.07402 -198.07402 0.48010037 0.29548503 0.40811678 0.7366993 -198.07402 0 466700 -198.07402 -198.07402 0.057315963 0.065230454 0.049417532 0.057299904 -198.07402 0 466800 -198.07402 -198.07402 -0.052669594 0.084528875 -0.16973413 -0.07280353 -198.07402 0 466900 -198.07402 -198.07402 0.028920124 0.032286864 0.020477596 0.033995912 -198.07402 0 467000 -198.07402 -198.07402 -0.031614907 0.0007106326 -0.075472891 -0.020082462 -198.07402 0 467100 -198.07402 -198.07402 0.31929306 0.31395314 0.22968209 0.41424396 -198.07402 0 467200 -198.07402 -198.07402 -4.8997475e-05 -0.00023360526 8.0526801e-05 6.0860306e-06 -198.07402 0 467232 -198.07402 -198.07402 1.3172745e-06 -8.8135322e-06 1.8531265e-05 -5.7659098e-06 -198.07402 0 Loop time of 34.7854 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.072453451 -198.074022192 -198.074022192 Force two-norm initial, final = 0.440978 2.15175e-06 Force max component initial, final = 0.411884 4.23995e-07 Final line search alpha, max atom move = 0.5 2.11997e-07 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.072 | 31.072 | 31.072 | 0.0 | 89.33 Neigh | 1.8959 | 1.8959 | 1.8959 | 0.0 | 5.45 Comm | 0.58616 | 0.58616 | 0.58616 | 0.0 | 1.69 Output | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.00 Modify | 0.022811 | 0.022811 | 0.022811 | 0.0 | 0.07 Other | | 1.208 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 236 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 467232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467232 -198.00996 -198.00996 22.793592 -40.133646 -10.711629 119.22605 -198.00996 0 467300 -198.01188 -198.01188 1.9613481 -1.50348 3.5364949 3.8510294 -198.01188 0 467400 -198.01199 -198.01199 -1.1370187 -1.4740349 -1.2336925 -0.70332868 -198.01199 0 467500 -198.01203 -198.01203 0.17330444 0.32099284 -0.44942199 0.64834247 -198.01203 0 467600 -198.01203 -198.01203 0.21766637 0.013185767 -0.041560213 0.68137355 -198.01203 0 467700 -198.01203 -198.01203 0.14834697 0.059668592 0.068611621 0.3167607 -198.01203 0 467800 -198.01203 -198.01203 0.11374699 0.069790067 0.066452803 0.2049981 -198.01203 0 467900 -198.01203 -198.01203 -0.085078667 -0.11107267 -0.10785168 -0.036311655 -198.01203 0 468000 -198.01203 -198.01203 0.085304017 0.31142044 0.14989929 -0.20540768 -198.01203 0 468100 -198.01203 -198.01203 0.051678296 0.1232829 0.17184225 -0.14009027 -198.01203 0 468200 -198.01203 -198.01203 0.078465443 0.19747378 0.1429213 -0.10499876 -198.01203 0 468300 -198.01203 -198.01203 -0.052435542 -0.036690621 -0.068157601 -0.052458405 -198.01203 0 468400 -198.01203 -198.01203 0.036746955 0.012620998 -0.0049124942 0.10253236 -198.01203 0 468500 -198.01203 -198.01203 -0.02469991 -0.010173848 -0.03860725 -0.025318631 -198.01203 0 468600 -198.01203 -198.01203 -0.044180653 -0.073149953 -0.056621831 -0.0027701773 -198.01203 0 468700 -198.01203 -198.01203 0.016124616 0.033166248 0.024118747 -0.0089111461 -198.01203 0 468800 -198.01203 -198.01203 -0.032681968 -0.02745199 -0.027502182 -0.043091733 -198.01203 0 468900 -198.01203 -198.01203 0.0059168941 0.0092241783 0.0092471407 -0.00072063688 -198.01203 0 468906 -198.01203 -198.01203 -0.0026213338 -0.0048590949 -0.0048618058 0.0018568993 -198.01203 0 Loop time of 53.7631 on 1 procs for 1674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.009960395 -198.012029605 -198.012029605 Force two-norm initial, final = 0.523055 3.14423e-05 Force max component initial, final = 0.486003 1.98188e-05 Final line search alpha, max atom move = 1 1.98188e-05 Iterations, force evaluations = 1674 3348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.44 | 49.44 | 49.44 | 0.0 | 91.96 Neigh | 1.2785 | 1.2785 | 1.2785 | 0.0 | 2.38 Comm | 0.90972 | 0.90972 | 0.90972 | 0.0 | 1.69 Output | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.00 Modify | 0.0037143 | 0.0037143 | 0.0037143 | 0.0 | 0.01 Other | | 2.131 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 197 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 : 468906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468906 -197.94432 -197.94432 21.313397 -52.479257 -9.5521211 125.97157 -197.94432 0 469000 -197.94651 -197.94651 -4.9614157 -3.3216546 -2.9033143 -8.6592782 -197.94651 0 469100 -197.94656 -197.94656 1.1523422 -1.6020462 -1.5286231 6.5876958 -197.94656 0 469200 -197.94659 -197.94659 0.25806651 0.41751255 -0.98124682 1.3379338 -197.94659 0 469300 -197.94659 -197.94659 -0.6519027 -0.54976437 -0.70819341 -0.69775032 -197.94659 0 469400 -197.94659 -197.94659 -0.18287731 0.065154067 -0.11852349 -0.4952625 -197.94659 0 469500 -197.94659 -197.94659 0.21831127 0.14471013 0.29308214 0.21714154 -197.94659 0 469600 -197.94659 -197.94659 0.16802855 0.081436336 0.060146866 0.36250243 -197.94659 0 469700 -197.94659 -197.94659 0.19263725 0.38230233 0.42646801 -0.23085858 -197.94659 0 469800 -197.94659 -197.94659 -0.013324941 0.012655478 -0.068729935 0.016099636 -197.94659 0 469900 -197.94659 -197.94659 0.03205019 0.06825101 0.084649697 -0.056750138 -197.94659 0 470000 -197.94659 -197.94659 0.047402961 0.06067614 0.060424313 0.021108429 -197.94659 0 470100 -197.94659 -197.94659 -0.029437636 -0.047084506 -0.042971064 0.0017426604 -197.94659 0 470200 -197.94659 -197.94659 -0.0010687886 -0.00085988723 -0.00065530398 -0.0016911745 -197.94659 0 470300 -197.94659 -197.94659 0.0057433042 0.0067090958 0.0048263336 0.0056944832 -197.94659 0 470400 -197.94659 -197.94659 0.00042933573 0.00056279163 0.00054522141 0.00017999415 -197.94659 0 470500 -197.94659 -197.94659 -1.0905713e-05 -3.592093e-05 7.5046755e-05 -7.1842964e-05 -197.94659 0 470600 -197.94659 -197.94659 -3.0014273e-06 -5.5565717e-06 2.8600379e-08 -3.4763107e-06 -197.94659 0 470700 -197.94659 -197.94659 1.8319007e-06 2.285248e-06 1.5731122e-06 1.6373418e-06 -197.94659 0 470800 -197.94659 -197.94659 1.4430062e-09 -4.1701269e-09 4.1651084e-09 4.3340372e-09 -197.94659 0 470827 -197.94659 -197.94659 6.7704757e-10 5.8885292e-10 1.1685556e-09 2.7373424e-10 -197.94659 0 Loop time of 62.5308 on 1 procs for 1921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.944315016 -197.946590266 -197.946590266 Force two-norm initial, final = 0.566366 6.71585e-12 Force max component initial, final = 0.513534 4.76443e-12 Final line search alpha, max atom move = 1 4.76443e-12 Iterations, force evaluations = 1921 3841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.97 | 55.97 | 55.97 | 0.0 | 89.51 Neigh | 2.4254 | 2.4254 | 2.4254 | 0.0 | 3.88 Comm | 1.0659 | 1.0659 | 1.0659 | 0.0 | 1.70 Output | 0.021259 | 0.021259 | 0.021259 | 0.0 | 0.03 Modify | 0.0048096 | 0.0048096 | 0.0048096 | 0.0 | 0.01 Other | | 3.043 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 290 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 470827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470827 -197.87917 -197.87917 22.604198 -54.135471 -4.31027 126.25833 -197.87917 0 470900 -197.88132 -197.88132 0.89786056 -2.4216047 2.0020213 3.1131651 -197.88132 0 471000 -197.8814 -197.8814 0.71558588 0.8963696 2.2080837 -0.95769562 -197.8814 0 471100 -197.88141 -197.88141 0.48824379 0.026050193 0.53867646 0.90000473 -197.88141 0 471200 -197.88141 -197.88141 -0.063394916 -0.076619568 -0.072633898 -0.040931283 -197.88141 0 471300 -197.88141 -197.88141 -0.065962008 -0.12142672 -0.11876119 0.042301891 -197.88141 0 471400 -197.88141 -197.88141 -0.08976955 -0.17683541 -0.17419572 0.081722472 -197.88141 0 471500 -197.88141 -197.88141 -0.048657807 -0.10876102 -0.10782183 0.07060943 -197.88141 0 471600 -197.88141 -197.88141 -0.17540717 -0.080220632 0.0076001356 -0.45360102 -197.88141 0 471700 -197.88141 -197.88141 0.042831243 -0.0032278035 -0.0031295543 0.13485109 -197.88141 0 471800 -197.88141 -197.88141 -0.0081707118 -0.0090050478 -0.009291746 -0.0062153417 -197.88141 0 471900 -197.88141 -197.88141 -0.0023498396 -0.00020948201 -0.0078572285 0.0010171916 -197.88141 0 472000 -197.88141 -197.88141 0.0001946158 -0.00033317144 0.0016972235 -0.00078020468 -197.88141 0 472100 -197.88141 -197.88141 1.5109199e-07 -1.4985723e-07 3.4851451e-07 2.546187e-07 -197.88141 0 472200 -197.88141 -197.88141 -1.2508828e-09 1.5062825e-09 -1.8232245e-09 -3.4357065e-09 -197.88141 0 472300 -197.88141 -197.88141 -1.7290949e-11 -2.2936365e-10 1.0374059e-11 1.6711674e-10 -197.88141 0 472305 -197.88141 -197.88141 -1.0860314e-10 -3.2910972e-10 5.70227e-10 -5.669267e-10 -197.88141 0 Loop time of 47.6691 on 1 procs for 1478 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.879165347 -197.881410509 -197.881410509 Force two-norm initial, final = 0.569118 3.77017e-12 Force max component initial, final = 0.514809 2.32538e-12 Final line search alpha, max atom move = 1 2.32538e-12 Iterations, force evaluations = 1478 2956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.368 | 43.368 | 43.368 | 0.0 | 90.98 Neigh | 1.3731 | 1.3731 | 1.3731 | 0.0 | 2.88 Comm | 0.98924 | 0.98924 | 0.98924 | 0.0 | 2.08 Output | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.00 Modify | 0.0033512 | 0.0033512 | 0.0033512 | 0.0 | 0.01 Other | | 1.934 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 208 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 472305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472305 -197.81754 -197.81754 20.333717 -55.402137 -3.4974451 119.90073 -197.81754 0 472400 -197.81951 -197.81951 -2.0294571 0.017259429 -1.6652066 -4.4404241 -197.81951 0 472500 -197.81953 -197.81953 0.30907165 0.4007173 0.26395794 0.26253973 -197.81953 0 472600 -197.81953 -197.81953 0.1490074 0.17426587 0.10964235 0.16311398 -197.81953 0 472700 -197.81953 -197.81953 0.067315969 0.069236107 0.13630313 -0.0035913313 -197.81953 0 472800 -197.81953 -197.81953 0.071850739 0.18769738 0.12504115 -0.097186317 -197.81953 0 472900 -197.81953 -197.81953 0.073078182 0.14663345 0.16769803 -0.095096938 -197.81953 0 473000 -197.81953 -197.81953 0.035722363 0.10385867 0.12036783 -0.11705942 -197.81953 0 473100 -197.81953 -197.81953 -0.033822917 -0.058683737 -0.063984763 0.021199748 -197.81953 0 473200 -197.81953 -197.81953 -0.0025137485 -0.00026746642 -0.00070784379 -0.0065659352 -197.81953 0 473300 -197.81953 -197.81953 -0.047936115 -0.037943045 -0.045481244 -0.060384057 -197.81953 0 473400 -197.81953 -197.81953 -0.00059936277 -0.0026057676 0.0020695419 -0.0012618626 -197.81953 0 473500 -197.81953 -197.81953 -7.993276e-05 0.00074804404 -0.0012840346 0.00029619225 -197.81953 0 473527 -197.81953 -197.81953 -6.780972e-05 0.00048527021 -0.0017762471 0.0010875477 -197.81953 0 Loop time of 39.3737 on 1 procs for 1222 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.817538904 -197.819534712 -197.819534712 Force two-norm initial, final = 0.547021 8.77763e-06 Force max component initial, final = 0.488995 7.24505e-06 Final line search alpha, max atom move = 1 7.24505e-06 Iterations, force evaluations = 1222 2444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.962 | 35.962 | 35.962 | 0.0 | 91.34 Neigh | 1.1716 | 1.1716 | 1.1716 | 0.0 | 2.98 Comm | 0.61066 | 0.61066 | 0.61066 | 0.0 | 1.55 Output | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.00 Modify | 0.043463 | 0.043463 | 0.043463 | 0.0 | 0.11 Other | | 1.585 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 156 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 : 473527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473527 -197.76193 -197.76193 19.41037 -51.142348 -0.99061751 110.36407 -197.76193 0 473600 -197.7635 -197.7635 1.3465622 -1.3208991 5.4853078 -0.12472217 -197.7635 0 473700 -197.76356 -197.76356 0.83092654 1.2177561 0.76692634 0.50809721 -197.76356 0 473800 -197.76357 -197.76357 0.077476588 -0.49139581 -0.33935926 1.0631848 -197.76357 0 473900 -197.76357 -197.76357 0.20739049 0.33859146 0.35587725 -0.072297239 -197.76357 0 474000 -197.76357 -197.76357 0.050213052 -0.0095370809 0.034722191 0.12545405 -197.76357 0 474100 -197.76357 -197.76357 0.0011582401 -0.0072441488 -0.0059435169 0.016662386 -197.76357 0 474200 -197.76357 -197.76357 0.0052916849 0.0050857551 0.0063193623 0.0044699375 -197.76357 0 474300 -197.76357 -197.76357 0.0050491582 0.0056182131 0.011723046 -0.0021937844 -197.76357 0 474400 -197.76357 -197.76357 3.8580402e-06 0.00024149154 -0.00028825691 5.8339482e-05 -197.76357 0 474500 -197.76357 -197.76357 1.437248e-06 2.0406749e-06 1.971696e-06 2.9937298e-07 -197.76357 0 474600 -197.76357 -197.76357 8.4049538e-08 7.4483813e-08 7.4406904e-08 1.032579e-07 -197.76357 0 474625 -197.76357 -197.76357 4.8087653e-08 1.4549379e-07 -6.4119235e-08 6.2888409e-08 -197.76357 0 Loop time of 35.9625 on 1 procs for 1098 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.761933204 -197.763571463 -197.763571463 Force two-norm initial, final = 0.503472 7.27353e-10 Force max component initial, final = 0.450196 5.93761e-10 Final line search alpha, max atom move = 1 5.93761e-10 Iterations, force evaluations = 1098 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.544 | 32.544 | 32.544 | 0.0 | 90.50 Neigh | 1.4912 | 1.4912 | 1.4912 | 0.0 | 4.15 Comm | 0.54406 | 0.54406 | 0.54406 | 0.0 | 1.51 Output | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.00 Modify | 0.0024803 | 0.0024803 | 0.0024803 | 0.0 | 0.01 Other | | 1.38 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 188 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 : 474625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474625 -197.71439 -197.71439 16.17451 -45.773958 -0.10376238 94.401249 -197.71439 0 474700 -197.71551 -197.71551 0.19693256 6.0975377 -3.6829072 -1.8238328 -197.71551 0 474800 -197.71557 -197.71557 -0.1475027 0.94436612 -2.4718164 1.0849422 -197.71557 0 474900 -197.71558 -197.71558 -0.53458646 -1.0946798 0.71080088 -1.2198805 -197.71558 0 475000 -197.71558 -197.71558 -0.053288079 -0.09265915 -0.042568236 -0.024636852 -197.71558 0 475100 -197.71558 -197.71558 -0.010502018 -0.062102134 -0.062102281 0.092698359 -197.71558 0 475200 -197.71558 -197.71558 0.011053218 0.00879567 0.010805043 0.013558942 -197.71558 0 475300 -197.71558 -197.71558 0.024126965 0.020904958 0.027341984 0.024133955 -197.71558 0 475400 -197.71558 -197.71558 -0.0035175469 -0.0021193827 -0.015526219 0.0070929614 -197.71558 0 475500 -197.71558 -197.71558 -0.0012789915 0.002502694 -0.00083898719 -0.0055006814 -197.71558 0 475600 -197.71558 -197.71558 -0.0024752986 -0.0052014882 -0.0099585297 0.0077341221 -197.71558 0 475700 -197.71558 -197.71558 -0.015750342 -0.0072512097 -0.024234585 -0.015765233 -197.71558 0 475720 -197.71558 -197.71558 6.5350513e-06 -6.8240017e-05 0.00011001684 -2.2171667e-05 -197.71558 0 Loop time of 35.6141 on 1 procs for 1095 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.714386174 -197.715583765 -197.715583765 Force two-norm initial, final = 0.434215 6.84225e-06 Force max component initial, final = 0.385159 1.58662e-06 Final line search alpha, max atom move = 0.5 7.93309e-07 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.319 | 31.319 | 31.319 | 0.0 | 87.94 Neigh | 1.7373 | 1.7373 | 1.7373 | 0.0 | 4.88 Comm | 0.67984 | 0.67984 | 0.67984 | 0.0 | 1.91 Output | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.00 Modify | 0.002419 | 0.002419 | 0.002419 | 0.0 | 0.01 Other | | 1.875 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 158 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 : 475720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475720 -197.67639 -197.67639 13.067441 -36.288018 -1.1117066 76.602048 -197.67639 0 475800 -197.67711 -197.67711 -1.8007904 -3.6319833 -0.53744009 -1.2329477 -197.67711 0 475900 -197.67716 -197.67716 0.18749371 -0.91983037 0.47004438 1.0122671 -197.67716 0 476000 -197.67716 -197.67716 -0.15279434 0.15903753 -0.25521722 -0.36220334 -197.67716 0 476100 -197.67716 -197.67716 0.0083276358 0.0025436302 0.083965166 -0.061525889 -197.67716 0 476200 -197.67716 -197.67716 0.02243724 0.054502853 0.044401535 -0.031592668 -197.67716 0 476300 -197.67716 -197.67716 0.045702123 0.00810055 0.057269029 0.071736789 -197.67716 0 476400 -197.67716 -197.67716 0.0086451615 0.0069906504 0.0060791019 0.012865732 -197.67716 0 476500 -197.67716 -197.67716 0.0015303088 -0.002273453 0.007113479 -0.00024909968 -197.67716 0 476600 -197.67716 -197.67716 0.0010434394 -0.014178872 0.011806501 0.0055026894 -197.67716 0 476700 -197.67716 -197.67716 0.0042117657 0.0024552946 -0.0075485146 0.017728517 -197.67716 0 476744 -197.67716 -197.67716 -0.00045804613 0.00058751507 0.00073001844 -0.0026916719 -197.67716 0 Loop time of 33.1795 on 1 procs for 1024 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.676391194 -197.677159487 -197.677159487 Force two-norm initial, final = 0.350815 1.29905e-05 Force max component initial, final = 0.312594 1.0983e-05 Final line search alpha, max atom move = 1 1.0983e-05 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.004 | 30.004 | 30.004 | 0.0 | 90.43 Neigh | 1.2315 | 1.2315 | 1.2315 | 0.0 | 3.71 Comm | 0.53327 | 0.53327 | 0.53327 | 0.0 | 1.61 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0023291 | 0.0023291 | 0.0023291 | 0.0 | 0.01 Other | | 1.408 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 128 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 : 476744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476744 -197.64896 -197.64896 9.3083063 -26.243201 -0.71777446 54.885894 -197.64896 0 476800 -197.64934 -197.64934 -1.4650014 -2.1911971 -0.17373148 -2.0300756 -197.64934 0 476900 -197.64936 -197.64936 1.7080105 1.162579 2.4058104 1.5556419 -197.64936 0 477000 -197.64936 -197.64936 -0.20988744 0.346609 -0.1248854 -0.85138591 -197.64936 0 477100 -197.64936 -197.64936 -0.16784183 -0.21106461 -0.061395936 -0.23106494 -197.64936 0 477200 -197.64936 -197.64936 0.068242189 0.0346817 0.060264798 0.10978007 -197.64936 0 477300 -197.64936 -197.64936 0.021901145 -0.0058647964 -0.0031538537 0.074722084 -197.64936 0 477400 -197.64936 -197.64936 -0.0086571307 0.0021756291 -0.014481165 -0.013665856 -197.64936 0 477500 -197.64936 -197.64936 0.00065562759 0.00075051645 -0.00044438666 0.001660753 -197.64936 0 477600 -197.64936 -197.64936 -0.0062020834 -0.0036073171 -0.0070769259 -0.0079220073 -197.64936 0 477700 -197.64936 -197.64936 -3.8116936e-06 -0.0012018356 0.0012933321 -0.00010293155 -197.64936 0 477753 -197.64936 -197.64936 -0.0022981111 -0.003403974 -0.00068499173 -0.0028053677 -197.64936 0 Loop time of 32.9687 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 = -197.648961981 -197.649364559 -197.649364559 Force two-norm initial, final = 0.251865 1.82328e-05 Force max component initial, final = 0.224008 1.38958e-05 Final line search alpha, max atom move = 1 1.38958e-05 Iterations, force evaluations = 1009 2017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.238 | 29.238 | 29.238 | 0.0 | 88.68 Neigh | 1.8939 | 1.8939 | 1.8939 | 0.0 | 5.74 Comm | 0.52538 | 0.52538 | 0.52538 | 0.0 | 1.59 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0022733 | 0.0022733 | 0.0022733 | 0.0 | 0.01 Other | | 1.309 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 198 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 477753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477753 -197.63288 -197.63288 6.4559892 -14.62673 0.92279669 33.071901 -197.63288 0 477800 -197.63302 -197.63302 -0.29921066 -0.35817809 -0.15720607 -0.38224783 -197.63302 0 477900 -197.63303 -197.63303 0.29349195 0.33273365 0.49401408 0.053728119 -197.63303 0 478000 -197.63303 -197.63303 -0.035146163 -0.039063569 -0.037516047 -0.028858874 -197.63303 0 478100 -197.63303 -197.63303 -0.081514239 0.0089195865 -0.0027004597 -0.25076185 -197.63303 0 478200 -197.63303 -197.63303 0.022834499 -0.0049457694 0.038512422 0.034936843 -197.63303 0 478300 -197.63303 -197.63303 0.0010675712 -0.00069810842 0.00086711965 0.0030337024 -197.63303 0 478400 -197.63303 -197.63303 -0.00036342526 -0.00046124429 -0.00035305918 -0.00027597232 -197.63303 0 478500 -197.63303 -197.63303 3.0668869e-05 1.7170859e-05 9.2364512e-05 -1.7528764e-05 -197.63303 0 478600 -197.63303 -197.63303 8.2960762e-07 -3.2377845e-07 2.5764416e-06 2.3615966e-07 -197.63303 0 478612 -197.63303 -197.63303 3.9797867e-07 6.3898766e-07 2.0264327e-07 3.5230509e-07 -197.63303 0 Loop time of 27.3291 on 1 procs for 859 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.632882148 -197.633027472 -197.633027472 Force two-norm initial, final = 0.149815 3.22152e-09 Force max component initial, final = 0.134993 2.60856e-09 Final line search alpha, max atom move = 1 2.60856e-09 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.395 | 25.395 | 25.395 | 0.0 | 92.92 Neigh | 0.39689 | 0.39689 | 0.39689 | 0.0 | 1.45 Comm | 0.39998 | 0.39998 | 0.39998 | 0.0 | 1.46 Output | 0.0207 | 0.0207 | 0.0207 | 0.0 | 0.08 Modify | 0.0018554 | 0.0018554 | 0.0018554 | 0.0 | 0.01 Other | | 1.114 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 478612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478612 -197.62841 -197.62841 1.5457577 -5.3763439 0.64294398 9.370673 -197.62841 0 478700 -197.62843 -197.62843 -0.19281988 0.44315903 0.057880922 -1.0794996 -197.62843 0 478800 -197.62843 -197.62843 0.16093066 0.27849414 0.27578573 -0.071487885 -197.62843 0 478900 -197.62843 -197.62843 0.11976307 0.23267132 0.23763083 -0.11101294 -197.62843 0 479000 -197.62843 -197.62843 -0.13718743 -0.020936884 -0.073849039 -0.31677637 -197.62843 0 479100 -197.62843 -197.62843 -0.034672495 -0.017065713 -0.020756518 -0.066195253 -197.62843 0 479200 -197.62843 -197.62843 0.00012878425 0.0023809826 -0.044829912 0.042835282 -197.62843 0 479300 -197.62843 -197.62843 0.010566873 0.011912526 0.017381907 0.0024061878 -197.62843 0 479400 -197.62843 -197.62843 -0.0076838002 -0.0066405263 -0.0064689162 -0.0099419581 -197.62843 0 479500 -197.62843 -197.62843 0.0019247874 0.0026643453 0.0013512003 0.0017588166 -197.62843 0 479600 -197.62843 -197.62843 0.0013299806 0.0019592397 0.0024196975 -0.00038899536 -197.62843 0 479700 -197.62843 -197.62843 -0.00010381491 -5.9773113e-05 -7.1253998e-05 -0.00018041763 -197.62843 0 479800 -197.62843 -197.62843 -2.3614131e-06 -1.0898045e-05 -1.1693569e-05 1.5507375e-05 -197.62843 0 479900 -197.62843 -197.62843 2.6266668e-05 1.71945e-05 1.6316569e-05 4.5288934e-05 -197.62843 0 480000 -197.62843 -197.62843 1.166841e-06 2.2610228e-06 2.0271931e-06 -7.8769286e-07 -197.62843 0 480100 -197.62843 -197.62843 5.6991029e-09 3.7570701e-09 -3.8652045e-08 5.1992283e-08 -197.62843 0 480200 -197.62843 -197.62843 7.5760602e-10 1.0951207e-09 -2.7064939e-09 3.8841912e-09 -197.62843 0 480300 -197.62843 -197.62843 -5.05312e-10 -1.6397887e-09 -8.9758517e-11 2.1361121e-10 -197.62843 0 480317 -197.62843 -197.62843 2.7753706e-10 6.1205201e-10 -7.7439924e-12 2.2830315e-10 -197.62843 0 Loop time of 53.079 on 1 procs for 1705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.628413057 -197.628430419 -197.628430419 Force two-norm initial, final = 0.0450199 4.35838e-12 Force max component initial, final = 0.0382518 2.49855e-12 Final line search alpha, max atom move = 1 2.49855e-12 Iterations, force evaluations = 1705 3409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.446 | 50.446 | 50.446 | 0.0 | 95.04 Neigh | 0.098735 | 0.098735 | 0.098735 | 0.0 | 0.19 Comm | 0.60416 | 0.60416 | 0.60416 | 0.0 | 1.14 Output | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.00 Modify | 0.0037909 | 0.0037909 | 0.0037909 | 0.0 | 0.01 Other | | 1.925 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 480317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480317 -197.63566 -197.63566 -3.3772711 6.0921604 -1.0230466 -15.200927 -197.63566 0 480400 -197.63569 -197.63569 -1.3339882 -0.52116948 -1.7543546 -1.7264405 -197.63569 0 480500 -197.63569 -197.63569 0.038210126 -0.090213464 -0.00049624323 0.20534009 -197.63569 0 480600 -197.63569 -197.63569 0.069123466 0.043591783 0.05883165 0.10494697 -197.63569 0 480700 -197.63569 -197.63569 0.020106134 0.023478814 0.011553498 0.025286091 -197.63569 0 480800 -197.63569 -197.63569 -0.012334912 -0.015018817 -0.011491313 -0.010494606 -197.63569 0 480900 -197.63569 -197.63569 0.015842485 0.0095317306 0.020684721 0.017311002 -197.63569 0 481000 -197.63569 -197.63569 -0.0009618625 -0.0058055177 -0.00085311402 0.0037730442 -197.63569 0 481100 -197.63569 -197.63569 0.0011722882 0.0016430846 0.0012220057 0.00065177441 -197.63569 0 481200 -197.63569 -197.63569 -0.00020844425 -1.313154e-05 -0.00016445507 -0.00044774614 -197.63569 0 481300 -197.63569 -197.63569 8.5455242e-06 -2.7213869e-06 3.283793e-06 2.5074166e-05 -197.63569 0 481400 -197.63569 -197.63569 1.0203908e-06 1.2852003e-06 1.3105252e-06 4.6544692e-07 -197.63569 0 481500 -197.63569 -197.63569 -9.658486e-09 1.5283096e-08 -4.2570546e-09 -4.00015e-08 -197.63569 0 481590 -197.63569 -197.63569 1.1966811e-09 1.1182893e-09 3.6012474e-09 -1.1294934e-09 -197.63569 0 Loop time of 39.912 on 1 procs for 1273 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.635658333 -197.635692037 -197.635692037 Force two-norm initial, final = 0.0680054 2.00028e-11 Force max component initial, final = 0.0620528 1.47005e-11 Final line search alpha, max atom move = 1 1.47005e-11 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.35 | 37.35 | 37.35 | 0.0 | 93.58 Neigh | 0.17018 | 0.17018 | 0.17018 | 0.0 | 0.43 Comm | 0.52545 | 0.52545 | 0.52545 | 0.0 | 1.32 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.043506 | 0.043506 | 0.043506 | 0.0 | 0.11 Other | | 1.823 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 28 Dangerous builds = 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 : 481590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481590 -197.65434 -197.65434 -6.8151121 16.739041 -0.34495199 -36.839425 -197.65434 0 481600 -197.65448 -197.65448 0.6835316 11.933729 7.3661005 -17.249235 -197.65448 0 481700 -197.65452 -197.65452 0.50563279 1.7509058 -0.77702063 0.54301317 -197.65452 0 481800 -197.65452 -197.65452 0.051319583 -0.013004049 -0.011616035 0.17857883 -197.65452 0 481900 -197.65452 -197.65452 0.15537728 0.1596832 0.15347565 0.15297299 -197.65452 0 482000 -197.65452 -197.65452 -0.036583835 -0.09526958 -0.020254353 0.0057724287 -197.65452 0 482100 -197.65452 -197.65452 -0.037203024 -0.054941881 -0.035232149 -0.021435042 -197.65452 0 482200 -197.65452 -197.65452 -0.00056949226 0.00050491663 0.00057625524 -0.0027896486 -197.65452 0 482300 -197.65452 -197.65452 1.1785186e-05 2.1481427e-05 -1.6331311e-05 3.0205441e-05 -197.65452 0 482400 -197.65452 -197.65452 -0.00034563591 1.0319104e-05 -0.00047765618 -0.00056957064 -197.65452 0 482500 -197.65452 -197.65452 -9.5823477e-05 -0.00048317027 5.8002958e-05 0.00013769689 -197.65452 0 482600 -197.65452 -197.65452 0.00014700146 0.00015650327 0.00011030349 0.00017419762 -197.65452 0 482647 -197.65452 -197.65452 -3.1299455e-07 -1.0447484e-06 -6.5521346e-08 1.7128606e-07 -197.65452 0 Loop time of 33.5003 on 1 procs for 1057 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 = -197.654335003 -197.654520221 -197.654520221 Force two-norm initial, final = 0.167561 2.65186e-07 Force max component initial, final = 0.150379 6.60446e-08 Final line search alpha, max atom move = 0.5 3.30223e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.099 | 31.099 | 31.099 | 0.0 | 92.83 Neigh | 0.50331 | 0.50331 | 0.50331 | 0.0 | 1.50 Comm | 0.57797 | 0.57797 | 0.57797 | 0.0 | 1.73 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0023637 | 0.0023637 | 0.0023637 | 0.0 | 0.01 Other | | 1.317 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 482647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482647 -197.68406 -197.68406 -10.326927 26.972721 0.32757423 -58.281074 -197.68406 0 482700 -197.68448 -197.68448 -2.4771788 -5.0849397 -1.7763753 -0.57022122 -197.68448 0 482800 -197.6845 -197.6845 -1.1506288 -1.1457415 -2.6186004 0.31245545 -197.6845 0 482900 -197.68451 -197.68451 0.37751614 -0.16683454 -0.42714842 1.7265314 -197.68451 0 483000 -197.68452 -197.68452 0.026596147 0.029061823 0.056825949 -0.0060993323 -197.68452 0 483100 -197.68452 -197.68452 0.0023495541 0.17373557 -0.067983593 -0.098703318 -197.68452 0 483200 -197.68452 -197.68452 -0.10024241 0.019291153 -0.29551837 -0.024500014 -197.68452 0 483300 -197.68452 -197.68452 0.0055734907 0.0074178033 0.0024793674 0.0068233013 -197.68452 0 483400 -197.68452 -197.68452 -0.0079435522 -0.01189509 -0.0078636264 -0.0040719407 -197.68452 0 483500 -197.68452 -197.68452 -0.0017444145 1.0207237e-05 -0.0038410429 -0.0014024078 -197.68452 0 483600 -197.68452 -197.68452 0.0021928485 0.0012118797 0.0018066663 0.0035599994 -197.68452 0 483700 -197.68452 -197.68452 -0.0004554119 -0.00061896641 -0.0002438654 -0.00050340388 -197.68452 0 483718 -197.68452 -197.68452 0.0010128726 0.0028267412 -0.00047382173 0.00068569826 -197.68452 0 Loop time of 35.4897 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.684057804 -197.684515658 -197.684515658 Force two-norm initial, final = 0.265828 1.20406e-05 Force max component initial, final = 0.237885 1.15352e-05 Final line search alpha, max atom move = 1 1.15352e-05 Iterations, force evaluations = 1071 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.011 | 31.011 | 31.011 | 0.0 | 87.38 Neigh | 2.1614 | 2.1614 | 2.1614 | 0.0 | 6.09 Comm | 0.61959 | 0.61959 | 0.61959 | 0.0 | 1.75 Output | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.00 Modify | 0.022789 | 0.022789 | 0.022789 | 0.0 | 0.06 Other | | 1.675 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 240 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483718 -197.72407 -197.72407 -12.729842 37.337394 1.0417455 -76.568667 -197.72407 0 483800 -197.72484 -197.72484 1.2182372 3.1129652 1.2072165 -0.66547017 -197.72484 0 483900 -197.72488 -197.72488 -1.4562192 -2.1236304 -2.7427828 0.49775564 -197.72488 0 484000 -197.72489 -197.72489 -0.3253918 0.16426969 0.077946121 -1.2183912 -197.72489 0 484100 -197.72489 -197.72489 -0.067383852 -0.040064367 -0.12529275 -0.036794444 -197.72489 0 484200 -197.72489 -197.72489 -0.0002070229 -0.0065925816 -0.0080901408 0.014061654 -197.72489 0 484300 -197.72489 -197.72489 -0.018050782 -0.044210874 -0.0015711644 -0.0083703077 -197.72489 0 484400 -197.72489 -197.72489 -0.028998766 -0.014161621 -0.014251797 -0.058582879 -197.72489 0 484500 -197.72489 -197.72489 -0.011154582 -0.0093127387 -0.0075357559 -0.016615251 -197.72489 0 484600 -197.72489 -197.72489 0.00032029096 0.019849582 -0.019940626 0.0010519167 -197.72489 0 484700 -197.72489 -197.72489 -5.6024584e-05 0.0010291576 -0.0010864872 -0.00011074407 -197.72489 0 484800 -197.72489 -197.72489 0.00012302953 8.0066808e-05 0.00021789293 7.1128849e-05 -197.72489 0 484900 -197.72489 -197.72489 5.4251416e-08 8.6923461e-08 7.038277e-07 -6.2799691e-07 -197.72489 0 485000 -197.72489 -197.72489 -1.0782317e-07 -8.6556298e-08 -1.4650368e-07 -9.040954e-08 -197.72489 0 485100 -197.72489 -197.72489 1.7328958e-09 2.4715746e-09 1.4639459e-09 1.263167e-09 -197.72489 0 485200 -197.72489 -197.72489 -8.7065017e-10 -9.2783163e-10 7.7231459e-10 -2.4564335e-09 -197.72489 0 485221 -197.72489 -197.72489 -1.2669543e-10 1.5143792e-11 -5.6423457e-11 -3.3880663e-10 -197.72489 0 Loop time of 49.0648 on 1 procs for 1503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.724068578 -197.724888541 -197.724888541 Force two-norm initial, final = 0.352642 1.90241e-12 Force max component initial, final = 0.312492 1.38288e-12 Final line search alpha, max atom move = 1 1.38288e-12 Iterations, force evaluations = 1503 3004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.802 | 44.802 | 44.802 | 0.0 | 91.31 Neigh | 1.9042 | 1.9042 | 1.9042 | 0.0 | 3.88 Comm | 0.70984 | 0.70984 | 0.70984 | 0.0 | 1.45 Output | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.00 Modify | 0.0034478 | 0.0034478 | 0.0034478 | 0.0 | 0.01 Other | | 1.644 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 238 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 485221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485221 -197.77322 -197.77322 -15.408532 44.453193 1.5381959 -92.216986 -197.77322 0 485300 -197.77436 -197.77436 -0.69524607 1.6947772 -0.086237778 -3.6942776 -197.77436 0 485400 -197.77444 -197.77444 -1.0207181 -0.17714275 -3.5528012 0.66778964 -197.77444 0 485500 -197.77444 -197.77444 0.79785033 1.786699 0.34722745 0.25962452 -197.77444 0 485600 -197.77445 -197.77445 0.054771475 0.12783148 0.048229014 -0.011746066 -197.77445 0 485700 -197.77445 -197.77445 -0.11624751 -0.19585614 -0.16684051 0.013954115 -197.77445 0 485800 -197.77445 -197.77445 0.079704578 0.1961616 0.087931387 -0.044979256 -197.77445 0 485900 -197.77445 -197.77445 -0.014196287 0.017376306 0.013455388 -0.073420554 -197.77445 0 486000 -197.77445 -197.77445 0.006542807 0.0028582307 0.0050031555 0.011767035 -197.77445 0 486100 -197.77445 -197.77445 0.0016571851 -0.0015320877 0.00027219054 0.0062314525 -197.77445 0 486200 -197.77445 -197.77445 0.00043725621 -0.002625375 0.007239583 -0.0033024393 -197.77445 0 486300 -197.77445 -197.77445 0.0011937449 -0.00061486036 -0.00012362472 0.0043197197 -197.77445 0 486303 -197.77445 -197.77445 -0.0045938961 -0.0063394539 -0.0045806112 -0.0028616232 -197.77445 0 Loop time of 35.7823 on 1 procs for 1082 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.773219707 -197.7744466 -197.7744466 Force two-norm initial, final = 0.423914 4.13301e-05 Force max component initial, final = 0.3763 2.58589e-05 Final line search alpha, max atom move = 1 2.58589e-05 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.557 | 31.557 | 31.557 | 0.0 | 88.19 Neigh | 2.3662 | 2.3662 | 2.3662 | 0.0 | 6.61 Comm | 0.64508 | 0.64508 | 0.64508 | 0.0 | 1.80 Output | 0.020773 | 0.020773 | 0.020773 | 0.0 | 0.06 Modify | 0.022863 | 0.022863 | 0.022863 | 0.0 | 0.06 Other | | 1.171 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 247 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486303 -197.83001 -197.83001 -18.808926 48.860341 1.6101566 -106.89727 -197.83001 0 486400 -197.83162 -197.83162 -1.1657996 -3.7058458 0.68088591 -0.4724389 -197.83162 0 486500 -197.83165 -197.83165 0.18386884 0.26236592 0.0521342 0.2371064 -197.83165 0 486600 -197.83165 -197.83165 -0.1474395 -0.062313907 -0.054209851 -0.32579474 -197.83165 0 486700 -197.83165 -197.83165 0.10195952 0.1502425 0.016532263 0.13910379 -197.83165 0 486800 -197.83165 -197.83165 0.038770221 0.092550864 0.070783058 -0.04702326 -197.83165 0 486900 -197.83165 -197.83165 0.078754939 0.099465421 0.1345229 0.0022765009 -197.83165 0 487000 -197.83165 -197.83165 -0.044110179 -0.009828789 0.0076844856 -0.13018623 -197.83165 0 487100 -197.83165 -197.83165 -0.018206752 -0.021146662 -0.022620935 -0.010852659 -197.83165 0 487200 -197.83165 -197.83165 0.033026624 0.019661455 0.060504185 0.018914233 -197.83165 0 487300 -197.83165 -197.83165 0.0024439598 0.002392262 0.0027273016 0.0022123157 -197.83165 0 487400 -197.83165 -197.83165 -0.00038163183 3.4763783e-05 0.0014819604 -0.0026616197 -197.83165 0 487500 -197.83165 -197.83165 0.00062137803 0.0014675395 -5.1624485e-05 0.00044821908 -197.83165 0 487600 -197.83165 -197.83165 8.6658122e-06 -0.00032663193 6.7036469e-05 0.00028559289 -197.83165 0 487700 -197.83165 -197.83165 -0.00010077408 -7.1941888e-05 -3.6255116e-05 -0.00019412524 -197.83165 0 487728 -197.83165 -197.83165 -2.0637285e-05 -2.1037385e-05 -2.0119337e-05 -2.0755132e-05 -197.83165 0 Loop time of 45.7791 on 1 procs for 1425 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.830006984 -197.83165304 -197.83165304 Force two-norm initial, final = 0.486599 3.70888e-07 Force max component initial, final = 0.436128 8.57913e-08 Final line search alpha, max atom move = 0.5 4.28956e-08 Iterations, force evaluations = 1425 2850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.728 | 41.728 | 41.728 | 0.0 | 91.15 Neigh | 1.2838 | 1.2838 | 1.2838 | 0.0 | 2.80 Comm | 0.65056 | 0.65056 | 0.65056 | 0.0 | 1.42 Output | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.00 Modify | 0.039673 | 0.039673 | 0.039673 | 0.0 | 0.09 Other | | 2.077 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 487728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487728 -197.89231 -197.89231 -18.349406 52.950742 5.1977412 -113.1967 -197.89231 0 487800 -197.89412 -197.89412 -2.5436889 -1.614376 -12.33793 6.321239 -197.89412 0 487900 -197.8942 -197.8942 -2.1467112 -2.0884821 -1.4054775 -2.9461741 -197.8942 0 488000 -197.89423 -197.89423 -1.984435 -0.10261933 -0.3623503 -5.4883354 -197.89423 0 488100 -197.89426 -197.89426 -0.63712271 -0.79943913 -0.42567435 -0.68625465 -197.89426 0 488200 -197.89427 -197.89427 -0.19595654 -0.00796785 -0.20035493 -0.37954683 -197.89427 0 488300 -197.89427 -197.89427 0.10169026 0.17440119 0.17836073 -0.047691129 -197.89427 0 488400 -197.89427 -197.89427 -0.16830149 0.046977526 -0.13044411 -0.42143788 -197.89427 0 488500 -197.89427 -197.89427 -0.10785885 -0.16938049 -0.18285661 0.028660554 -197.89427 0 488600 -197.89427 -197.89427 -0.079002653 -0.15104252 -0.14918021 0.063214768 -197.89427 0 488700 -197.89427 -197.89427 -0.047760916 -0.095454899 -0.089005501 0.041177652 -197.89427 0 488800 -197.89427 -197.89427 0.06555479 0.094725332 -0.002975122 0.10491416 -197.89427 0 488900 -197.89427 -197.89427 -0.0075467175 -0.0044881919 -0.014850216 -0.0033017451 -197.89427 0 489000 -197.89427 -197.89427 0.021065891 0.020920438 0.022766932 0.019510302 -197.89427 0 489100 -197.89427 -197.89427 0.0078914042 0.036845821 0.04490154 -0.058073148 -197.89427 0 489200 -197.89427 -197.89427 0.0029365431 0.0012213089 0.0012685855 0.006319735 -197.89427 0 489268 -197.89427 -197.89427 -0.0020187092 -0.0027713902 -0.002755934 -0.0005288035 -197.89427 0 Loop time of 52.6642 on 1 procs for 1540 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.892310899 -197.894274775 -197.894274775 Force two-norm initial, final = 0.517995 1.71585e-05 Force max component initial, final = 0.461733 1.12991e-05 Final line search alpha, max atom move = 1 1.12991e-05 Iterations, force evaluations = 1540 3079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.923 | 44.923 | 44.923 | 0.0 | 85.30 Neigh | 4.7612 | 4.7612 | 4.7612 | 0.0 | 9.04 Comm | 0.91053 | 0.91053 | 0.91053 | 0.0 | 1.73 Output | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.00 Modify | 0.0033915 | 0.0033915 | 0.0033915 | 0.0 | 0.01 Other | | 2.065 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 572 Dangerous builds = 462 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489268 -197.95752 -197.95752 -20.097828 51.042895 5.1679856 -116.50436 -197.95752 0 489300 -197.95933 -197.95933 -0.84265139 0.9961208 4.8203697 -8.3444446 -197.95933 0 489400 -197.9596 -197.9596 -2.9835312 -6.000918 -1.3302933 -1.6193823 -197.9596 0 489500 -197.95966 -197.95966 -0.45546277 -0.94703059 -0.41142581 -0.0079318917 -197.95966 0 489600 -197.95966 -197.95966 0.054718593 -0.058018376 -0.0018802009 0.22405436 -197.95966 0 489700 -197.95967 -197.95967 -0.16295224 -0.26882681 -0.26135589 0.041325978 -197.95967 0 489800 -197.95967 -197.95967 -0.028414782 -0.17696617 -0.16202336 0.25374518 -197.95967 0 489900 -197.95967 -197.95967 -0.112733 -0.19481198 -0.19252019 0.049133181 -197.95967 0 490000 -197.95967 -197.95967 -0.035216265 -0.066717445 -0.062435925 0.023504576 -197.95967 0 490100 -197.95967 -197.95967 -0.081497629 -0.13860048 -0.17578435 0.069891943 -197.95967 0 490200 -197.95967 -197.95967 -0.045967535 -0.094972596 -0.075993856 0.033063848 -197.95967 0 490300 -197.95967 -197.95967 -0.018826546 -0.037169187 -0.032476643 0.013166192 -197.95967 0 490400 -197.95967 -197.95967 -0.0096884819 -0.011237819 -0.011384296 -0.0064433315 -197.95967 0 490417 -197.95967 -197.95967 -0.0039521508 -0.0061615285 -0.0061861913 0.00049126761 -197.95967 0 Loop time of 38.4287 on 1 procs for 1149 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.957523303 -197.959666184 -197.959666184 Force two-norm initial, final = 0.52742 4.61198e-05 Force max component initial, final = 0.475123 2.52247e-05 Final line search alpha, max atom move = 1 2.52247e-05 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.844 | 33.844 | 33.844 | 0.0 | 88.07 Neigh | 2.1458 | 2.1458 | 2.1458 | 0.0 | 5.58 Comm | 0.69538 | 0.69538 | 0.69538 | 0.0 | 1.81 Output | 0.020923 | 0.020923 | 0.020923 | 0.0 | 0.05 Modify | 0.0028996 | 0.0028996 | 0.0028996 | 0.0 | 0.01 Other | | 1.72 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 293 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490417 -198.02246 -198.02246 -21.609213 45.965485 7.5881374 -118.38126 -198.02246 0 490500 -198.02446 -198.02446 2.316806 12.581671 -6.1084341 0.47718148 -198.02446 0 490600 -198.02459 -198.02459 -2.2627368 -0.61147942 -6.0010245 -0.17570643 -198.02459 0 490700 -198.02461 -198.02461 -0.25481341 0.45628501 -0.40091606 -0.81980918 -198.02461 0 490800 -198.02461 -198.02461 -0.61478918 -1.6730283 0.18670584 -0.35804505 -198.02461 0 490900 -198.02461 -198.02461 -0.11517574 -0.003883949 -0.021923669 -0.31971961 -198.02461 0 491000 -198.02461 -198.02461 -0.17272693 -0.07481151 -0.06391919 -0.37945008 -198.02461 0 491100 -198.02461 -198.02461 0.016511753 0.14501413 0.044737317 -0.14021619 -198.02461 0 491200 -198.02461 -198.02461 -0.13944174 -0.070115348 -0.053855 -0.29435486 -198.02461 0 491300 -198.02461 -198.02461 -0.10773682 -0.057789049 -0.068215872 -0.19720552 -198.02461 0 491400 -198.02461 -198.02461 -0.086732338 -0.063002567 -0.053649713 -0.14354473 -198.02461 0 491500 -198.02461 -198.02461 0.069978915 0.044165275 0.048736645 0.11703482 -198.02461 0 491600 -198.02461 -198.02461 0.040683547 0.027737777 0.022560772 0.071752091 -198.02461 0 491700 -198.02461 -198.02461 0.044169794 0.021858025 0.028987838 0.081663519 -198.02461 0 491800 -198.02461 -198.02461 0.027549783 0.034057249 0.0056823225 0.042909777 -198.02461 0 491839 -198.02461 -198.02461 -3.750416e-06 0.00022779571 -0.00027631708 3.7270126e-05 -198.02461 0 Loop time of 45.8486 on 1 procs for 1422 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.022462114 -198.024612896 -198.024612896 Force two-norm initial, final = 0.526822 4.32757e-06 Force max component initial, final = 0.482674 1.12647e-06 Final line search alpha, max atom move = 0.5 5.63237e-07 Iterations, force evaluations = 1422 2844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.656 | 41.656 | 41.656 | 0.0 | 90.86 Neigh | 1.5771 | 1.5771 | 1.5771 | 0.0 | 3.44 Comm | 0.71028 | 0.71028 | 0.71028 | 0.0 | 1.55 Output | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.00 Modify | 0.023581 | 0.023581 | 0.023581 | 0.0 | 0.05 Other | | 1.881 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 221 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491839 -198.08341 -198.08341 -19.641204 37.461831 10.790526 -107.17597 -198.08341 0 491900 -198.08512 -198.08512 5.1654368 4.0035304 4.8560939 6.636686 -198.08512 0 492000 -198.08524 -198.08524 -1.7934986 -1.9704275 -1.0932929 -2.3167754 -198.08524 0 492100 -198.08528 -198.08528 -1.9133322 -3.9703351 -1.9549302 0.18526864 -198.08528 0 492200 -198.08528 -198.08528 0.25500616 0.10771839 0.28660822 0.37069187 -198.08528 0 492300 -198.08528 -198.08528 0.14298858 0.19706409 0.21152731 0.020374334 -198.08528 0 492400 -198.08528 -198.08528 0.32727777 0.137913 0.15696413 0.68695619 -198.08528 0 492500 -198.08528 -198.08528 0.21095349 0.10140335 0.10463895 0.42681818 -198.08528 0 492600 -198.08528 -198.08528 -0.086385253 -0.21085699 -0.18902527 0.14072651 -198.08528 0 492700 -198.08528 -198.08528 0.043450817 0.0048018342 0.0041808826 0.12136973 -198.08528 0 492800 -198.08528 -198.08528 -0.16887599 -0.062908773 -0.24221961 -0.20149959 -198.08528 0 492900 -198.08528 -198.08528 0.086658065 0.088453605 0.081848135 0.089672453 -198.08528 0 493000 -198.08528 -198.08528 0.14419711 0.086197162 0.09245781 0.25393635 -198.08528 0 493100 -198.08528 -198.08528 0.067495205 0.091843933 0.081936364 0.028705317 -198.08528 0 493200 -198.08528 -198.08528 -0.031590084 -0.080622173 -0.089505642 0.075357562 -198.08528 0 493300 -198.08528 -198.08528 0.022593249 0.02141351 0.04568887 0.00067736672 -198.08528 0 493400 -198.08529 -198.08529 -0.10992588 -0.21809569 -0.014618369 -0.09706357 -198.08529 0 493500 -198.08529 -198.08529 -0.056258627 -0.12235626 0.01400425 -0.060423866 -198.08529 0 493600 -198.08529 -198.08529 -0.0023824302 -0.0071312342 0.0022712761 -0.0022873326 -198.08529 0 493700 -198.08529 -198.08529 -0.0064018939 0.0095199332 -0.038108521 0.0093829058 -198.08529 0 493800 -198.08529 -198.08529 -0.0057664695 -0.010129426 -0.0089052617 0.0017352797 -198.08529 0 493900 -198.08529 -198.08529 -0.00043419661 0.0043871803 -0.0041478887 -0.0015418814 -198.08529 0 494000 -198.08529 -198.08529 0.03122991 0.0391179 0.043892217 0.010679613 -198.08529 0 494100 -198.08529 -198.08529 -0.013844386 0.0031310991 0.0090758841 -0.053740142 -198.08529 0 494200 -198.08529 -198.08529 -0.00096120743 0.0012677222 0.0013520099 -0.0055033544 -198.08529 0 494243 -198.08529 -198.08529 -0.0025635983 -0.0024099516 -0.0021119618 -0.0031688815 -198.08529 0 Loop time of 77.1635 on 1 procs for 2404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.083409517 -198.085285251 -198.085285251 Force two-norm initial, final = 0.472748 1.95492e-05 Force max component initial, final = 0.436909 1.29215e-05 Final line search alpha, max atom move = 1 1.29215e-05 Iterations, force evaluations = 2404 4807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.2 | 70.2 | 70.2 | 0.0 | 90.98 Neigh | 2.5563 | 2.5563 | 2.5563 | 0.0 | 3.31 Comm | 1.2028 | 1.2028 | 1.2028 | 0.0 | 1.56 Output | 0.0010569 | 0.0010569 | 0.0010569 | 0.0 | 0.00 Modify | 0.042093 | 0.042093 | 0.042093 | 0.0 | 0.05 Other | | 3.161 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 336 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494243 -198.13627 -198.13627 -17.939571 25.701002 15.875593 -95.395307 -198.13627 0 494300 -198.13756 -198.13756 -0.26782414 1.151081 3.4685083 -5.4230617 -198.13756 0 494400 -198.13766 -198.13766 2.4668124 1.6552617 3.4898809 2.2552944 -198.13766 0 494500 -198.13768 -198.13768 0.13314725 -0.57228 0.92439724 0.047324514 -198.13768 0 494600 -198.13769 -198.13769 -0.11456151 -0.26499211 0.004991047 -0.08368348 -198.13769 0 494700 -198.13769 -198.13769 -0.1461847 -0.067465124 0.024139406 -0.39522839 -198.13769 0 494800 -198.13769 -198.13769 -0.21564123 -0.098301735 -0.14473019 -0.40389175 -198.13769 0 494900 -198.13769 -198.13769 -0.096527495 -0.078009813 -0.075952612 -0.13562006 -198.13769 0 495000 -198.13769 -198.13769 0.030942924 0.066847189 0.01671869 0.0092628922 -198.13769 0 495100 -198.13769 -198.13769 0.011468198 0.01491384 -0.0086505254 0.028141279 -198.13769 0 495200 -198.13769 -198.13769 -0.021568667 -0.022162771 -0.022193405 -0.020349826 -198.13769 0 495300 -198.13769 -198.13769 0.025676418 0.022101841 0.026103485 0.028823927 -198.13769 0 495348 -198.13769 -198.13769 -0.00021168705 -0.00033748377 -7.059547e-05 -0.00022698192 -198.13769 0 Loop time of 36.8413 on 1 procs for 1105 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.136269671 -198.137694953 -198.137694953 Force two-norm initial, final = 0.414574 1.68498e-06 Force max component initial, final = 0.388844 1.37514e-06 Final line search alpha, max atom move = 1 1.37514e-06 Iterations, force evaluations = 1105 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.189 | 32.189 | 32.189 | 0.0 | 87.37 Neigh | 2.3384 | 2.3384 | 2.3384 | 0.0 | 6.35 Comm | 0.70599 | 0.70599 | 0.70599 | 0.0 | 1.92 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.022647 | 0.022647 | 0.022647 | 0.0 | 0.06 Other | | 1.584 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 302 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 495348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495348 -198.17723 -198.17723 -13.521337 11.433839 20.4825 -72.48035 -198.17723 0 495400 -198.178 -198.178 -1.2442739 -5.3037213 -1.6772568 3.2481566 -198.178 0 495500 -198.17807 -198.17807 0.84545442 0.85207332 0.90930441 0.77498551 -198.17807 0 495600 -198.17809 -198.17809 -0.71450276 -0.64089788 -1.1187185 -0.38389186 -198.17809 0 495700 -198.17809 -198.17809 -0.027307628 -0.012080312 0.010046755 -0.079889328 -198.17809 0 495800 -198.17809 -198.17809 -0.19413817 -0.080806278 -0.10335364 -0.39825459 -198.17809 0 495900 -198.17809 -198.17809 -0.12188472 -0.10169339 -0.10320523 -0.16075555 -198.17809 0 496000 -198.17809 -198.17809 -0.053350969 -0.068296661 0.056942515 -0.14869876 -198.17809 0 496100 -198.17809 -198.17809 0.041315098 0.061937024 -0.0084358636 0.070444134 -198.17809 0 496200 -198.17809 -198.17809 0.00033525746 -0.0010843591 0.0014232487 0.00066688271 -198.17809 0 496264 -198.17809 -198.17809 0.0014900758 0.0019549257 0.001362741 0.0011525606 -198.17809 0 Loop time of 29.6528 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.177232605 -198.178088275 -198.178088275 Force two-norm initial, final = 0.31575 1.10789e-05 Force max component initial, final = 0.295392 7.96546e-06 Final line search alpha, max atom move = 1 7.96546e-06 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.823 | 26.823 | 26.823 | 0.0 | 90.46 Neigh | 1.3857 | 1.3857 | 1.3857 | 0.0 | 4.67 Comm | 0.44084 | 0.44084 | 0.44084 | 0.0 | 1.49 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0020189 | 0.0020189 | 0.0020189 | 0.0 | 0.01 Other | | 1.001 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 148 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 : 496264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496264 -198.20344 -198.20344 -7.0142885 -4.1844747 25.768829 -42.627219 -198.20344 0 496300 -198.20372 -198.20372 3.6190905 1.7514635 2.5395895 6.5662185 -198.20372 0 496400 -198.20376 -198.20376 -1.1429013 -2.0585658 -2.093869 0.72373074 -198.20376 0 496500 -198.20377 -198.20377 -0.56486359 -1.3578688 -1.3284109 0.99168888 -198.20377 0 496600 -198.20378 -198.20378 -0.47018985 -0.94861305 -0.96633219 0.5043757 -198.20378 0 496700 -198.20378 -198.20378 0.23964329 0.36575507 0.41117758 -0.05800278 -198.20378 0 496800 -198.20378 -198.20378 0.11302526 0.21717708 0.21075024 -0.088851546 -198.20378 0 496900 -198.20378 -198.20378 -0.041046157 0.099531867 -0.22136105 -0.0013092857 -198.20378 0 497000 -198.20378 -198.20378 -0.10902307 -0.029359076 -0.19143891 -0.10627122 -198.20378 0 497100 -198.20378 -198.20378 3.3071944e-05 4.2662849e-05 -6.6577533e-05 0.00012313052 -198.20378 0 497200 -198.20378 -198.20378 -3.197308e-05 -0.00019171724 -0.00040561261 0.00050141061 -198.20378 0 497235 -198.20378 -198.20378 1.5859667e-07 2.2635036e-06 -1.3984537e-05 1.2196823e-05 -198.20378 0 Loop time of 33.2577 on 1 procs for 971 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.203438834 -198.203778555 -198.203778555 Force two-norm initial, final = 0.207015 1.04174e-07 Force max component initial, final = 0.173703 5.69752e-08 Final line search alpha, max atom move = 1 5.69752e-08 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.953 | 27.953 | 27.953 | 0.0 | 84.05 Neigh | 3.1858 | 3.1858 | 3.1858 | 0.0 | 9.58 Comm | 0.56246 | 0.56246 | 0.56246 | 0.0 | 1.69 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.022575 | 0.022575 | 0.022575 | 0.0 | 0.07 Other | | 1.533 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 350 Dangerous builds = 274 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497235 -198.21361 -198.21361 -4.2261011 -21.889583 29.068008 -19.856728 -198.21361 0 497300 -198.21368 -198.21368 -1.0934446 -1.5494285 -0.39023663 -1.3406686 -198.21368 0 497400 -198.21368 -198.21368 0.330259 0.37856576 0.41155265 0.20065859 -198.21368 0 497500 -198.21368 -198.21368 0.3224229 0.54582851 0.51814449 -0.096704302 -198.21368 0 497600 -198.21369 -198.21369 -0.29945299 0.047880788 -0.72238752 -0.22385223 -198.21369 0 497700 -198.21369 -198.21369 0.13992789 0.093963639 0.09620551 0.22961453 -198.21369 0 497800 -198.21369 -198.21369 0.14901034 0.30220009 0.10736753 0.037463408 -198.21369 0 497900 -198.21369 -198.21369 -0.017498174 -0.044545843 -0.045618365 0.037669687 -198.21369 0 498000 -198.21369 -198.21369 0.034561393 0.034954995 0.042248899 0.026480284 -198.21369 0 498100 -198.21369 -198.21369 0.010345376 0.015175654 0.016658927 -0.00079845315 -198.21369 0 498200 -198.21369 -198.21369 -5.3154132e-05 -1.9819692e-05 -5.4435278e-05 -8.5207425e-05 -198.21369 0 498300 -198.21369 -198.21369 1.5980051e-07 -1.1709893e-06 -2.4598089e-07 1.8963717e-06 -198.21369 0 498400 -198.21369 -198.21369 -2.2768537e-08 -1.9205629e-08 -4.4092026e-08 -5.0079548e-09 -198.21369 0 498500 -198.21369 -198.21369 3.1625244e-11 -1.3132424e-10 -1.1450727e-08 1.1676927e-08 -198.21369 0 498587 -198.21369 -198.21369 -6.878894e-09 -6.8424172e-09 9.4459984e-10 -1.4738865e-08 -198.21369 0 Loop time of 41.7679 on 1 procs for 1352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.213605358 -198.213685571 -198.213685571 Force two-norm initial, final = 0.169629 7.13624e-11 Force max component initial, final = 0.118443 6.00588e-11 Final line search alpha, max atom move = 1 6.00588e-11 Iterations, force evaluations = 1352 2701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.687 | 38.687 | 38.687 | 0.0 | 92.62 Neigh | 0.34693 | 0.34693 | 0.34693 | 0.0 | 0.83 Comm | 0.69604 | 0.69604 | 0.69604 | 0.0 | 1.67 Output | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.00 Modify | 0.056061 | 0.056061 | 0.056061 | 0.0 | 0.13 Other | | 1.981 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 56 Dangerous builds = 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 : 498587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498587 -198.20832 -198.20832 2.7458056 -37.14259 32.436252 12.943756 -198.20832 0 498600 -198.20838 -198.20838 -0.98047422 -2.294232 -0.89283214 0.2456415 -198.20838 0 498700 -198.20839 -198.20839 -0.29234541 -0.14337117 -0.23243522 -0.50122982 -198.20839 0 498800 -198.20839 -198.20839 -0.45698293 -0.14481902 -0.080957736 -1.145172 -198.20839 0 498900 -198.20839 -198.20839 -0.27092117 -0.10073494 -0.11548815 -0.59654043 -198.20839 0 499000 -198.20839 -198.20839 -0.19055835 -0.0519545 -0.062270283 -0.45745027 -198.20839 0 499100 -198.20839 -198.20839 -0.057470051 0.19193344 -0.045037976 -0.31930562 -198.20839 0 499200 -198.20839 -198.20839 -0.16821036 -0.078222578 -0.069895763 -0.35651275 -198.20839 0 499300 -198.20839 -198.20839 -0.037783187 5.1102817e-05 -0.00087682533 -0.11252384 -198.20839 0 499400 -198.20839 -198.20839 -0.18875505 -0.088181403 -0.090836283 -0.38724748 -198.20839 0 499500 -198.20839 -198.20839 -0.13010888 -0.071960516 -0.073464602 -0.24490151 -198.20839 0 499600 -198.20839 -198.20839 -0.13320004 -0.075521073 -0.077013193 -0.24706587 -198.20839 0 499700 -198.20839 -198.20839 -0.073247618 -0.066595947 -0.044025149 -0.10912176 -198.20839 0 499800 -198.20839 -198.20839 -0.06142986 -0.070227504 -0.028305927 -0.08575615 -198.20839 0 499900 -198.20839 -198.20839 -0.0043561101 -0.0079600834 -0.0077790261 0.0026707792 -198.20839 0 500000 -198.20839 -198.20839 -0.013369464 -0.0087401274 -0.022899395 -0.0084688684 -198.20839 0 500100 -198.20839 -198.20839 0.0057514325 0.0053259845 0.0046440162 0.0072842968 -198.20839 0 500200 -198.20839 -198.20839 -0.00026165742 -0.00063823671 -0.0020981258 0.0019513903 -198.20839 0 500237 -198.20839 -198.20839 -0.00078098284 -0.0029915538 -9.6205871e-05 0.00074481115 -198.20839 0 Loop time of 51.399 on 1 procs for 1650 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 = -198.208322109 -198.208392718 -198.208392718 Force two-norm initial, final = 0.207966 1.41878e-05 Force max component initial, final = 0.151339 1.21921e-05 Final line search alpha, max atom move = 1 1.21921e-05 Iterations, force evaluations = 1650 3299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.091 | 48.091 | 48.091 | 0.0 | 93.56 Neigh | 0.26321 | 0.26321 | 0.26321 | 0.0 | 0.51 Comm | 0.82518 | 0.82518 | 0.82518 | 0.0 | 1.61 Output | 0.00074649 | 0.00074649 | 0.00074649 | 0.0 | 0.00 Modify | 0.044443 | 0.044443 | 0.044443 | 0.0 | 0.09 Other | | 2.175 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 500237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500237 -198.18989 -198.18989 4.7252089 -52.278908 34.392462 32.062072 -198.18989 0 500300 -198.1901 -198.1901 -0.24225096 -0.26315166 -0.88430855 0.42070735 -198.1901 0 500400 -198.19011 -198.19011 -0.10241716 0.21535592 0.0050914081 -0.52769882 -198.19011 0 500500 -198.19011 -198.19011 -0.22636543 -0.075706686 -0.057523845 -0.54586576 -198.19011 0 500600 -198.19011 -198.19011 -0.090210764 -0.065177746 -0.11275184 -0.092702711 -198.19011 0 500700 -198.19011 -198.19011 -0.0076150731 -0.015031256 -0.015272002 0.0074580381 -198.19011 0 500800 -198.19011 -198.19011 0.0093803464 0.0087435513 0.010001577 0.0093959115 -198.19011 0 500900 -198.19011 -198.19011 -0.029362264 -0.039163441 -0.047743222 -0.0011801294 -198.19011 0 501000 -198.19011 -198.19011 0.0047903809 0.0069394863 0.0064922112 0.00093944524 -198.19011 0 501100 -198.19011 -198.19011 4.8270821e-05 -0.0023809123 0.00073346129 0.0017922635 -198.19011 0 501200 -198.19011 -198.19011 4.031603e-06 3.6178285e-05 -5.9087331e-05 3.5003856e-05 -198.19011 0 501300 -198.19011 -198.19011 1.7229003e-05 1.7391035e-05 1.744457e-05 1.6851403e-05 -198.19011 0 501400 -198.19011 -198.19011 -2.3218658e-05 -9.2451862e-06 -3.296417e-05 -2.7446617e-05 -198.19011 0 501500 -198.19011 -198.19011 7.1588174e-08 -1.2324603e-06 -2.5532473e-07 1.7025495e-06 -198.19011 0 501600 -198.19011 -198.19011 6.0038864e-06 8.3959692e-06 6.0736382e-06 3.5420518e-06 -198.19011 0 501700 -198.19011 -198.19011 -5.2106932e-07 -5.6668979e-07 -5.8508523e-07 -4.1143295e-07 -198.19011 0 501790 -198.19011 -198.19011 2.5451454e-10 -1.0587583e-09 8.9124864e-10 9.3105327e-10 -198.19011 0 Loop time of 48.981 on 1 procs for 1553 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.189885309 -198.190114001 -198.190114001 Force two-norm initial, final = 0.287754 1.88445e-11 Force max component initial, final = 0.212999 4.31524e-12 Final line search alpha, max atom move = 1 4.31524e-12 Iterations, force evaluations = 1553 3104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.754 | 45.754 | 45.754 | 0.0 | 93.41 Neigh | 0.49768 | 0.49768 | 0.49768 | 0.0 | 1.02 Comm | 0.59213 | 0.59213 | 0.59213 | 0.0 | 1.21 Output | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.00 Modify | 0.0035195 | 0.0035195 | 0.0035195 | 0.0 | 0.01 Other | | 2.133 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 501790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501790 -198.16164 -198.16164 9.5197267 -58.202879 35.137598 51.624461 -198.16164 0 501800 -198.16197 -198.16197 -12.548017 -4.3522149 -16.24934 -17.042497 -198.16197 0 501900 -198.16212 -198.16212 -0.49611157 -0.38050618 -0.0884846 -1.0193439 -198.16212 0 502000 -198.16212 -198.16212 0.12038964 0.11514008 -0.016745032 0.26277386 -198.16212 0 502100 -198.16212 -198.16212 0.033704396 -0.022875388 0.028703137 0.09528544 -198.16212 0 502200 -198.16212 -198.16212 -0.021956281 -0.035653726 -0.0043058604 -0.025909256 -198.16212 0 502300 -198.16212 -198.16212 0.0046368818 0.0067221618 -0.0039236586 0.011112142 -198.16212 0 502400 -198.16212 -198.16212 -0.0047600417 0.0023468228 0.0025750111 -0.019201959 -198.16212 0 502500 -198.16212 -198.16212 -0.00074133967 -0.0041022111 0.00058955339 0.0012886387 -198.16212 0 502600 -198.16212 -198.16212 0.0018276615 0.0016722588 0.0040059845 -0.0001952588 -198.16212 0 502675 -198.16212 -198.16212 -6.5447415e-07 1.9280366e-06 -4.3420086e-06 4.5054959e-07 -198.16212 0 Loop time of 28.4425 on 1 procs for 885 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 = -198.161644084 -198.162120911 -198.162120911 Force two-norm initial, final = 0.350266 2.42535e-06 Force max component initial, final = 0.237142 4.46203e-07 Final line search alpha, max atom move = 0.5 2.23102e-07 Iterations, force evaluations = 885 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.013 | 26.013 | 26.013 | 0.0 | 91.46 Neigh | 0.95385 | 0.95385 | 0.95385 | 0.0 | 3.35 Comm | 0.32093 | 0.32093 | 0.32093 | 0.0 | 1.13 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.022355 | 0.022355 | 0.022355 | 0.0 | 0.08 Other | | 1.132 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 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 : 502675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502675 -198.13141 -198.13141 10.054329 -2.0610257 -22.753189 54.977202 -198.13141 0 502700 -198.13182 -198.13182 -13.064783 -21.546817 -16.266258 -1.3812749 -198.13182 0 502800 -198.13188 -198.13188 -0.32022505 -1.4748812 -2.0327555 2.5469616 -198.13188 0 502900 -198.13189 -198.13189 0.27731937 0.20192106 0.31477498 0.31526206 -198.13189 0 503000 -198.13189 -198.13189 0.17163703 0.098453832 0.088647271 0.32781 -198.13189 0 503100 -198.13189 -198.13189 -0.0042613476 0.0020088208 0.0037380647 -0.018530928 -198.13189 0 503200 -198.13189 -198.13189 -0.039325955 -0.042751309 -0.049571881 -0.025654675 -198.13189 0 503300 -198.13189 -198.13189 0.0090615395 0.011411738 0.016611293 -0.00083841215 -198.13189 0 503400 -198.13189 -198.13189 0.023538351 0.047052292 -0.034349593 0.057912353 -198.13189 0 503500 -198.13189 -198.13189 -8.1341108e-05 0.0016939071 0.0021983358 -0.0041362662 -198.13189 0 503600 -198.13189 -198.13189 -0.0037469436 0.0025208217 -0.004131878 -0.0096297744 -198.13189 0 503700 -198.13189 -198.13189 0.0024503207 0.0032345466 0.002150328 0.0019660873 -198.13189 0 503705 -198.13189 -198.13189 0.00024017272 0.00045232506 -0.001811785 0.0020799781 -198.13189 0 Loop time of 32.8993 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.131408536 -198.131889491 -198.131889491 Force two-norm initial, final = 0.246631 1.41469e-05 Force max component initial, final = 0.224019 8.47435e-06 Final line search alpha, max atom move = 1 8.47435e-06 Iterations, force evaluations = 1030 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.824 | 29.824 | 29.824 | 0.0 | 90.65 Neigh | 1.0433 | 1.0433 | 1.0433 | 0.0 | 3.17 Comm | 0.65352 | 0.65352 | 0.65352 | 0.0 | 1.99 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.0022957 | 0.0022957 | 0.0022957 | 0.0 | 0.01 Other | | 1.376 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 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 : 503705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503705 -198.09309 -198.09309 11.431049 -62.896848 29.160282 68.029712 -198.09309 0 503800 -198.09386 -198.09386 -0.51010332 -1.3990856 0.48652392 -0.61774832 -198.09386 0 503900 -198.09389 -198.09389 -0.042534821 0.58841135 -0.57982088 -0.13619493 -198.09389 0 504000 -198.09389 -198.09389 -0.085944442 -0.065403231 0.036033226 -0.22846332 -198.09389 0 504100 -198.09389 -198.09389 0.076265372 0.1142401 0.10888307 0.005672946 -198.09389 0 504200 -198.09389 -198.09389 -0.020995577 0.055790501 0.050124881 -0.16890211 -198.09389 0 504300 -198.09389 -198.09389 0.009100184 0.0084199393 0.007727458 0.011153155 -198.09389 0 504400 -198.09389 -198.09389 0.033865161 -0.1026009 -0.12303919 0.32723558 -198.09389 0 504500 -198.09389 -198.09389 -0.0015074001 0.0051408077 0.0057405697 -0.015403578 -198.09389 0 504600 -198.09389 -198.09389 -0.0018115119 -0.001143652 0.0017152535 -0.0060061371 -198.09389 0 504700 -198.09389 -198.09389 0.0018641952 0.012419634 -0.0078710182 0.0010439697 -198.09389 0 504800 -198.09389 -198.09389 0.0015967193 0.0030314636 0.0037287282 -0.001970034 -198.09389 0 504818 -198.09389 -198.09389 -0.0017334852 -0.002694697 -0.0032676443 0.00076188571 -198.09389 0 Loop time of 36.3279 on 1 procs for 1113 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.093093402 -198.09388891 -198.09388891 Force two-norm initial, final = 0.399797 2.26255e-05 Force max component initial, final = 0.277229 1.33146e-05 Final line search alpha, max atom move = 1 1.33146e-05 Iterations, force evaluations = 1113 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.035 | 33.035 | 33.035 | 0.0 | 90.93 Neigh | 1.1587 | 1.1587 | 1.1587 | 0.0 | 3.19 Comm | 0.5296 | 0.5296 | 0.5296 | 0.0 | 1.46 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.00 Modify | 0.002465 | 0.002465 | 0.002465 | 0.0 | 0.01 Other | | 1.602 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 138 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 : 504818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504818 -198.05385 -198.05385 14.171145 -59.19897 27.592797 74.119608 -198.05385 0 504900 -198.05467 -198.05467 -2.2448819 -2.1814607 -1.296651 -3.256534 -198.05467 0 505000 -198.0547 -198.0547 -2.0303543 -2.3777707 -2.9105483 -0.80274385 -198.0547 0 505100 -198.05471 -198.05471 -0.066864045 -0.15889454 -0.1275228 0.085825203 -198.05471 0 505200 -198.05471 -198.05471 -0.033295871 -0.10916197 0.13593922 -0.12666487 -198.05471 0 505300 -198.05471 -198.05471 -0.065461794 0.035966687 -0.099341096 -0.13301097 -198.05471 0 505400 -198.05471 -198.05471 -0.083984111 -0.077019729 -0.056077982 -0.11885462 -198.05471 0 505500 -198.05471 -198.05471 -0.062958145 -0.08594069 -0.051328361 -0.051605385 -198.05471 0 505600 -198.05471 -198.05471 0.0019375404 -0.0015278788 0.0013035153 0.0060369847 -198.05471 0 505700 -198.05471 -198.05471 0.0020294121 0.003854496 0.0007255332 0.001508207 -198.05471 0 505800 -198.05471 -198.05471 0.00058315787 0.00067517818 0.0005296254 0.00054467004 -198.05471 0 505880 -198.05471 -198.05471 9.8994631e-06 1.0160412e-05 9.7941722e-06 9.7438047e-06 -198.05471 0 Loop time of 35.7742 on 1 procs for 1062 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.053848713 -198.054707366 -198.054707366 Force two-norm initial, final = 0.406851 7.00111e-08 Force max component initial, final = 0.302077 4.1428e-08 Final line search alpha, max atom move = 1 4.1428e-08 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.549 | 31.549 | 31.549 | 0.0 | 88.19 Neigh | 2.5123 | 2.5123 | 2.5123 | 0.0 | 7.02 Comm | 0.44328 | 0.44328 | 0.44328 | 0.0 | 1.24 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0023296 | 0.0023296 | 0.0023296 | 0.0 | 0.01 Other | | 1.267 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 309 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 505880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505880 -198.0168 -198.0168 12.287261 -56.495372 23.568968 69.788186 -198.0168 0 505900 -198.01745 -198.01745 -1.0440773 3.3949518 -3.1063016 -3.4208821 -198.01745 0 506000 -198.01755 -198.01755 0.19365193 -0.1545167 -0.13004293 0.86551544 -198.01755 0 506100 -198.01756 -198.01756 0.14194944 0.34512345 -0.054306704 0.13503159 -198.01756 0 506200 -198.01756 -198.01756 0.3500045 0.63510533 0.47454948 -0.059641306 -198.01756 0 506300 -198.01756 -198.01756 -0.054092845 -0.057021698 -0.062715154 -0.042541683 -198.01756 0 506400 -198.01756 -198.01756 -0.012146327 0.013481656 -0.001101326 -0.04881931 -198.01756 0 506500 -198.01756 -198.01756 -0.0019232736 -0.0047632866 -0.004170631 0.0031640968 -198.01756 0 Loop time of 20.8995 on 1 procs for 620 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.016797957 -198.017561289 -198.017561289 Force two-norm initial, final = 0.382396 4.30293e-05 Force max component initial, final = 0.28446 1.94236e-05 Final line search alpha, max atom move = 1 1.94236e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.262 | 18.262 | 18.262 | 0.0 | 87.38 Neigh | 1.4929 | 1.4929 | 1.4929 | 0.0 | 7.14 Comm | 0.43442 | 0.43442 | 0.43442 | 0.0 | 2.08 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.01 Other | | 0.7082 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 180 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 : 506500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506500 -197.9846 -197.9846 11.966132 -46.099732 19.710756 62.287373 -197.9846 0 506600 -197.98516 -197.98516 -1.342039 2.1777596 -1.7084225 -4.4954541 -197.98516 0 506700 -197.98518 -197.98518 1.4015701 0.90761798 1.1386458 2.1584465 -197.98518 0 506800 -197.98518 -197.98518 0.21398777 0.005815343 0.071330755 0.5648172 -197.98518 0 506900 -197.98518 -197.98518 -0.094491507 -0.13920848 -0.13013142 -0.014134618 -197.98518 0 507000 -197.98518 -197.98518 -0.024225732 0.0055166106 0.00077092189 -0.078964728 -197.98518 0 507100 -197.98518 -197.98518 0.047712251 0.11934019 0.10821646 -0.084419895 -197.98518 0 507200 -197.98518 -197.98518 0.050190718 0.082146145 0.065198904 0.0032271046 -197.98518 0 507300 -197.98518 -197.98518 0.0038967876 0.016336195 0.014559012 -0.019204844 -197.98518 0 507400 -197.98518 -197.98518 0.0038062544 0.0028608567 0.0041329187 0.0044249877 -197.98518 0 507500 -197.98518 -197.98518 0.0050375134 0.0049192076 0.0037621777 0.0064311548 -197.98518 0 507600 -197.98518 -197.98518 -0.00031801593 0.00018502676 0.00034069396 -0.0014797685 -197.98518 0 507632 -197.98518 -197.98518 0.001631555 0.00024069121 0.0016897558 0.0029642179 -197.98518 0 Loop time of 36.503 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 = -197.984599027 -197.9851769 -197.9851769 Force two-norm initial, final = 0.329533 1.47702e-05 Force max component initial, final = 0.253919 1.20825e-05 Final line search alpha, max atom move = 1 1.20825e-05 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.84 | 32.84 | 32.84 | 0.0 | 89.97 Neigh | 1.6263 | 1.6263 | 1.6263 | 0.0 | 4.46 Comm | 0.64578 | 0.64578 | 0.64578 | 0.0 | 1.77 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.043211 | 0.043211 | 0.043211 | 0.0 | 0.12 Other | | 1.347 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 156 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 : 507632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507632 -197.95924 -197.95924 9.9168904 -36.698705 15.316983 51.132393 -197.95924 0 507700 -197.9596 -197.9596 -2.0678156 -1.8875993 -1.5089196 -2.8069278 -197.9596 0 507800 -197.95961 -197.95961 -2.0016654 -1.1907493 -1.4559071 -3.3583398 -197.95961 0 507900 -197.95961 -197.95961 0.21702714 0.23982823 0.21368779 0.1975654 -197.95961 0 508000 -197.95961 -197.95961 -0.08315506 -0.10199174 -0.098428776 -0.049044663 -197.95961 0 508100 -197.95961 -197.95961 0.066308891 0.021695714 0.029334397 0.14789656 -197.95961 0 508200 -197.95961 -197.95961 0.02056363 0.03817777 0.023307657 0.00020546237 -197.95961 0 508300 -197.95961 -197.95961 -0.0084052115 -0.0078476044 0.0024990938 -0.019867124 -197.95961 0 508400 -197.95961 -197.95961 0.0010913268 0.0019023095 0.00034579727 0.0010258735 -197.95961 0 508431 -197.95961 -197.95961 -6.9696004e-05 -0.00057821645 0.00026974319 9.9385251e-05 -197.95961 0 Loop time of 25.9443 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.959243325 -197.959612723 -197.959612723 Force two-norm initial, final = 0.266865 2.73008e-06 Force max component initial, final = 0.208468 2.35806e-06 Final line search alpha, max atom move = 1 2.35806e-06 Iterations, force evaluations = 799 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.466 | 23.466 | 23.466 | 0.0 | 90.45 Neigh | 1.0946 | 1.0946 | 1.0946 | 0.0 | 4.22 Comm | 0.39501 | 0.39501 | 0.39501 | 0.0 | 1.52 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0017798 | 0.0017798 | 0.0017798 | 0.0 | 0.01 Other | | 0.9868 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508431 -197.94209 -197.94209 6.8924845 -23.863765 10.627721 33.913498 -197.94209 0 508500 -197.94225 -197.94225 -2.7690774 -3.602537 -2.1025049 -2.6021904 -197.94225 0 508600 -197.94226 -197.94226 -0.033209381 -0.013336162 -0.020061397 -0.066230585 -197.94226 0 508700 -197.94226 -197.94226 0.015585571 -0.052819261 0.023200238 0.076375736 -197.94226 0 508800 -197.94226 -197.94226 0.010152609 0.0030569574 0.013028713 0.014372155 -197.94226 0 508900 -197.94226 -197.94226 0.0073838476 0.0015733736 0.0065447794 0.01403339 -197.94226 0 509000 -197.94226 -197.94226 -0.0042948771 -0.002049912 -0.0044915195 -0.0063431999 -197.94226 0 509028 -197.94226 -197.94226 -0.0037920288 -0.0034789737 -0.0017187454 -0.0061783673 -197.94226 0 Loop time of 19.2139 on 1 procs for 597 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.942089968 -197.942257504 -197.942257504 Force two-norm initial, final = 0.176488 3.16427e-05 Force max component initial, final = 0.13828 2.51906e-05 Final line search alpha, max atom move = 1 2.51906e-05 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.325 | 17.325 | 17.325 | 0.0 | 90.17 Neigh | 0.7176 | 0.7176 | 0.7176 | 0.0 | 3.73 Comm | 0.32922 | 0.32922 | 0.32922 | 0.0 | 1.71 Output | 0.00026679 | 0.00026679 | 0.00026679 | 0.0 | 0.00 Modify | 0.0013323 | 0.0013323 | 0.0013323 | 0.0 | 0.01 Other | | 0.8404 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 509028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509028 -197.93401 -197.93401 2.771883 -11.527804 4.2979837 15.545469 -197.93401 0 509100 -197.93405 -197.93405 0.31851488 0.58948373 0.40021152 -0.034150597 -197.93405 0 509200 -197.93405 -197.93405 -0.1775553 -0.26003395 -0.14429516 -0.12833678 -197.93405 0 509300 -197.93405 -197.93405 -0.011883464 -0.0034934702 -0.0044495547 -0.027707368 -197.93405 0 509400 -197.93405 -197.93405 -0.018308935 -0.0211435 0.028361244 -0.062144549 -197.93405 0 509408 -197.93405 -197.93405 0.0010213302 -0.0021385693 -0.0029218062 0.0081243659 -197.93405 0 Loop time of 12.2014 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.934012011 -197.934052554 -197.934052554 Force two-norm initial, final = 0.0818441 6.42228e-05 Force max component initial, final = 0.06339 3.31281e-05 Final line search alpha, max atom move = 1 3.31281e-05 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.974 | 10.974 | 10.974 | 0.0 | 89.94 Neigh | 0.49368 | 0.49368 | 0.49368 | 0.0 | 4.05 Comm | 0.21225 | 0.21225 | 0.21225 | 0.0 | 1.74 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.01 Other | | 0.5203 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 509408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509408 -197.93552 -197.93552 -0.037976029 1.9497917 -0.37129217 -1.6924276 -197.93552 0 509500 -197.93552 -197.93552 -0.32153693 -0.21094515 -0.56244456 -0.19122107 -197.93552 0 509600 -197.93552 -197.93552 -0.016384924 0.0024819079 -0.019960077 -0.031676604 -197.93552 0 509700 -197.93552 -197.93552 -0.0034552699 -0.022631527 0.026728907 -0.01446319 -197.93552 0 509800 -197.93552 -197.93552 -0.00067205982 0.0035912609 -0.010050391 0.0044429507 -197.93552 0 509900 -197.93552 -197.93552 0.0027779523 -0.0017505408 0.0049609689 0.0051234289 -197.93552 0 510000 -197.93552 -197.93552 0.00055701379 0.00074285261 0.00020776562 0.00072042314 -197.93552 0 510100 -197.93552 -197.93552 -1.6815614e-06 5.8211788e-06 2.1994974e-05 -3.2860837e-05 -197.93552 0 510139 -197.93552 -197.93552 -1.1765271e-08 -1.4055218e-07 -1.4001444e-07 2.452708e-07 -197.93552 0 Loop time of 22.6578 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.935517507 -197.935522304 -197.935522304 Force two-norm initial, final = 0.0115065 9.93011e-09 Force max component initial, final = 0.00795097 2.57305e-09 Final line search alpha, max atom move = 0.5 1.28652e-09 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.481 | 21.481 | 21.481 | 0.0 | 94.80 Neigh | 0.079213 | 0.079213 | 0.079213 | 0.0 | 0.35 Comm | 0.2546 | 0.2546 | 0.2546 | 0.0 | 1.12 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0016129 | 0.0016129 | 0.0016129 | 0.0 | 0.01 Other | | 0.8415 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510139 -197.94652 -197.94652 -4.8191932 13.38066 -6.1608449 -21.677394 -197.94652 0 510200 -197.94658 -197.94658 0.37426603 -0.053025323 0.1467824 1.029041 -197.94658 0 510300 -197.94659 -197.94659 0.017647074 0.1011397 0.12401896 -0.17221744 -197.94659 0 510400 -197.94659 -197.94659 -0.0054601827 -0.13625679 0.010088773 0.10978747 -197.94659 0 510500 -197.94659 -197.94659 -0.11176013 0.0067289577 0.011577651 -0.35358701 -197.94659 0 510600 -197.94659 -197.94659 0.022199409 0.028723876 0.027033879 0.010840471 -197.94659 0 510700 -197.94659 -197.94659 0.01469503 0.056670254 -0.028627522 0.01604236 -197.94659 0 510760 -197.94659 -197.94659 0.0026751219 0.0084288673 -0.0064486433 0.0060451416 -197.94659 0 Loop time of 19.7319 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.946519831 -197.946589171 -197.946589171 Force two-norm initial, final = 0.108137 5.68974e-05 Force max component initial, final = 0.0883972 3.43678e-05 Final line search alpha, max atom move = 1 3.43678e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.282 | 18.282 | 18.282 | 0.0 | 92.65 Neigh | 0.42842 | 0.42842 | 0.42842 | 0.0 | 2.17 Comm | 0.32434 | 0.32434 | 0.32434 | 0.0 | 1.64 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.038033 | 0.038033 | 0.038033 | 0.0 | 0.19 Other | | 0.6587 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 510760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510760 -197.96641 -197.96641 -7.0205813 27.003613 -11.110623 -36.954734 -197.96641 0 510800 -197.96659 -197.96659 -3.2871067 -8.6517 -1.3403226 0.13070248 -197.96659 0 510900 -197.96661 -197.96661 -0.15971045 -0.16760393 0.39646103 -0.70798845 -197.96661 0 511000 -197.96662 -197.96662 0.21363493 0.16752111 0.18373393 0.28964976 -197.96662 0 511100 -197.96662 -197.96662 0.018792834 -0.012124352 -0.0055239696 0.074026823 -197.96662 0 511200 -197.96662 -197.96662 0.027641489 0.0085360246 0.01173304 0.062655403 -197.96662 0 511300 -197.96662 -197.96662 -0.080306699 -0.12596068 -0.10180466 -0.013154753 -197.96662 0 511400 -197.96662 -197.96662 0.0012259619 0.030466128 -0.014354153 -0.012434089 -197.96662 0 511500 -197.96662 -197.96662 0.0005696729 -0.0070624074 0.0054409958 0.0033304302 -197.96662 0 511600 -197.96662 -197.96662 0.00038059798 -9.7870498e-05 0.00039971288 0.00083995155 -197.96662 0 511700 -197.96662 -197.96662 2.8809847e-05 4.5609989e-05 1.1818763e-05 2.900079e-05 -197.96662 0 511800 -197.96662 -197.96662 5.4070807e-06 1.7551769e-05 -2.4367539e-07 -1.0868512e-06 -197.96662 0 511888 -197.96662 -197.96662 -5.5448722e-09 -1.3589687e-08 7.6590783e-09 -1.0704008e-08 -197.96662 0 Loop time of 36.1555 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.966408285 -197.966617606 -197.966617606 Force two-norm initial, final = 0.194214 8.3267e-10 Force max component initial, final = 0.150689 2.09164e-10 Final line search alpha, max atom move = 0.5 1.04582e-10 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.047 | 33.047 | 33.047 | 0.0 | 91.40 Neigh | 1.2199 | 1.2199 | 1.2199 | 0.0 | 3.37 Comm | 0.52954 | 0.52954 | 0.52954 | 0.0 | 1.46 Output | 0.037158 | 0.037158 | 0.037158 | 0.0 | 0.10 Modify | 0.02289 | 0.02289 | 0.02289 | 0.0 | 0.06 Other | | 1.299 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 152 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 : 511888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511888 -197.9941 -197.9941 -11.590616 37.728137 -16.91307 -55.586914 -197.9941 0 511900 -197.99442 -197.99442 -1.2717982 0.06365252 0.49087957 -4.3699268 -197.99442 0 512000 -197.99452 -197.99452 0.12895975 -1.1341633 2.3918029 -0.8707604 -197.99452 0 512100 -197.99453 -197.99453 -0.20760995 -0.1232417 -0.20436875 -0.2952194 -197.99453 0 512200 -197.99453 -197.99453 0.10583353 -0.018567728 0.0521974 0.28387092 -197.99453 0 512300 -197.99453 -197.99453 -0.016136509 -0.066843034 0.27884435 -0.26041084 -197.99453 0 512400 -197.99453 -197.99453 0.043290319 0.015678965 0.029312148 0.084879843 -197.99453 0 512500 -197.99453 -197.99453 -0.07331532 -0.055358107 -0.10472489 -0.059862963 -197.99453 0 512600 -197.99453 -197.99453 -0.00067234247 0.0060106129 0.0048793667 -0.012907007 -197.99453 0 512676 -197.99453 -197.99453 0.0001689203 -8.0967171e-05 -2.3011481e-05 0.00061073956 -197.99453 0 Loop time of 25.5628 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.994103837 -197.994532572 -197.994532572 Force two-norm initial, final = 0.285333 4.22167e-06 Force max component initial, final = 0.226649 2.49043e-06 Final line search alpha, max atom move = 1 2.49043e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.231 | 23.231 | 23.231 | 0.0 | 90.88 Neigh | 0.88773 | 0.88773 | 0.88773 | 0.0 | 3.47 Comm | 0.4731 | 0.4731 | 0.4731 | 0.0 | 1.85 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.001632 | 0.001632 | 0.001632 | 0.0 | 0.01 Other | | 0.9691 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 512676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512676 -198.02809 -198.02809 -11.03665 48.465883 -19.72455 -61.851283 -198.02809 0 512700 -198.02863 -198.02863 1.712862 -1.7124846 3.2779683 3.5731021 -198.02863 0 512800 -198.02869 -198.02869 0.5963942 0.70918533 0.03196672 1.0480305 -198.02869 0 512900 -198.0287 -198.0287 -0.37428311 -0.51933179 -0.024238725 -0.5792788 -198.0287 0 513000 -198.0287 -198.0287 0.0064445974 0.12082305 0.074393291 -0.17588255 -198.0287 0 513100 -198.0287 -198.0287 0.0029968936 0.030920911 0.0096546466 -0.031584877 -198.0287 0 513200 -198.0287 -198.0287 0.052896324 0.1028627 0.091236568 -0.035410299 -198.0287 0 513300 -198.0287 -198.0287 0.046156819 0.085157151 0.096553023 -0.043239716 -198.0287 0 513400 -198.0287 -198.0287 -0.012545032 -0.015200869 -0.026200255 0.0037660263 -198.0287 0 513500 -198.0287 -198.0287 0.0026167429 0.010184443 0.0082627258 -0.01059694 -198.0287 0 513600 -198.0287 -198.0287 0.010760651 0.01401431 -0.0042335909 0.022501233 -198.0287 0 513700 -198.0287 -198.0287 -0.013412715 -0.020122321 -0.023924039 0.003808215 -198.0287 0 513800 -198.0287 -198.0287 -0.00089531322 -0.0050214408 -0.0032590114 0.0055945125 -198.0287 0 513900 -198.0287 -198.0287 0.00094992191 0.001334307 0.0040337664 -0.0025183077 -198.0287 0 514000 -198.0287 -198.0287 -0.0021291189 -0.0046907366 -0.0036603313 0.0019637111 -198.0287 0 514100 -198.0287 -198.0287 -0.0028529673 -0.0037541443 -0.0034353253 -0.0013694323 -198.0287 0 514200 -198.0287 -198.0287 -1.223263e-05 -2.0372072e-05 -2.012692e-05 3.8011034e-06 -198.0287 0 514300 -198.0287 -198.0287 8.8300619e-07 -4.0005753e-07 -1.632949e-07 3.212371e-06 -198.0287 0 514400 -198.0287 -198.0287 2.0351556e-06 2.6726447e-06 2.478484e-06 9.5433803e-07 -198.0287 0 514500 -198.0287 -198.0287 2.9101064e-06 2.9863821e-06 2.8417807e-06 2.9021563e-06 -198.0287 0 514600 -198.0287 -198.0287 -1.6775035e-09 1.8328255e-09 -2.9098184e-09 -3.9555177e-09 -198.0287 0 514700 -198.0287 -198.0287 -1.3898965e-08 9.2173642e-09 -1.7082761e-08 -3.3831498e-08 -198.0287 0 514800 -198.0287 -198.0287 -4.4674782e-10 -2.618094e-09 -9.3840434e-11 1.371691e-09 -198.0287 0 514863 -198.0287 -198.0287 -1.64914e-09 4.563099e-10 -1.9862701e-09 -3.4174597e-09 -198.0287 0 Loop time of 68.6913 on 1 procs for 2187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.028093083 -198.028704146 -198.028704146 Force two-norm initial, final = 0.333881 1.64815e-11 Force max component initial, final = 0.252162 1.39344e-11 Final line search alpha, max atom move = 1 1.39344e-11 Iterations, force evaluations = 2187 4373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.391 | 63.391 | 63.391 | 0.0 | 92.28 Neigh | 1.0991 | 1.0991 | 1.0991 | 0.0 | 1.60 Comm | 1.1434 | 1.1434 | 1.1434 | 0.0 | 1.66 Output | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.00 Modify | 0.0048277 | 0.0048277 | 0.0048277 | 0.0 | 0.01 Other | | 3.052 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514863 -198.06611 -198.06611 -13.504955 53.995171 -24.180272 -70.329765 -198.06611 0 514900 -198.06683 -198.06683 1.3473439 3.755889 1.6293083 -1.3431655 -198.06683 0 515000 -198.06687 -198.06687 -3.2793145 -2.7469321 -2.6728122 -4.4181993 -198.06687 0 515100 -198.06688 -198.06688 0.27994561 0.94553173 0.45601175 -0.56170665 -198.06688 0 515200 -198.06689 -198.06689 0.27937586 0.029645859 0.50389326 0.30458846 -198.06689 0 515300 -198.06689 -198.06689 0.11367823 0.14871828 0.026491426 0.16582498 -198.06689 0 515400 -198.06689 -198.06689 -0.071485782 -0.024855836 -0.043950462 -0.14565105 -198.06689 0 515500 -198.06689 -198.06689 -0.033867956 -0.0092244374 -0.008345784 -0.084033645 -198.06689 0 515600 -198.06689 -198.06689 -0.013855979 -0.019165971 -0.019556604 -0.0028453638 -198.06689 0 515700 -198.06689 -198.06689 -0.0062276305 -0.0037669178 -0.0043652274 -0.010550746 -198.06689 0 515800 -198.06689 -198.06689 -0.0015013286 -0.0022796893 -0.0033296039 0.0011053075 -198.06689 0 515900 -198.06689 -198.06689 0.00019194282 0.00025424396 0.00026692648 5.4658026e-05 -198.06689 0 516000 -198.06689 -198.06689 2.1907294e-07 -3.5302397e-06 7.1959923e-06 -3.0085338e-06 -198.06689 0 516100 -198.06689 -198.06689 1.7208661e-09 3.4701101e-09 9.0005184e-10 7.9243632e-10 -198.06689 0 516200 -198.06689 -198.06689 6.5822101e-09 1.2779717e-08 -9.3010188e-10 7.8970158e-09 -198.06689 0 516272 -198.06689 -198.06689 -1.7924267e-10 -5.1006834e-10 -3.6648684e-10 3.3882717e-10 -198.06689 0 Loop time of 44.9719 on 1 procs for 1409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.066106659 -198.066886077 -198.066886077 Force two-norm initial, final = 0.378584 4.20432e-12 Force max component initial, final = 0.286696 2.07838e-12 Final line search alpha, max atom move = 1 2.07838e-12 Iterations, force evaluations = 1409 2817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.135 | 41.135 | 41.135 | 0.0 | 91.47 Neigh | 1.2101 | 1.2101 | 1.2101 | 0.0 | 2.69 Comm | 0.60939 | 0.60939 | 0.60939 | 0.0 | 1.36 Output | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.00 Modify | 0.003149 | 0.003149 | 0.003149 | 0.0 | 0.01 Other | | 2.014 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 124 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 : 516272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516272 -198.10535 -198.10535 -13.499041 57.163467 -27.008567 -70.652024 -198.10535 0 516300 -198.10597 -198.10597 1.8514843 3.1886932 4.6571326 -2.2913727 -198.10597 0 516400 -198.10614 -198.10614 -4.0053132 -4.7495439 -2.8483997 -4.4179959 -198.10614 0 516500 -198.10617 -198.10617 0.90491217 0.91130663 0.98869844 0.81473143 -198.10617 0 516600 -198.10618 -198.10618 0.39422806 -0.1111909 0.48444243 0.80943266 -198.10618 0 516700 -198.10618 -198.10618 0.035395817 -0.2217771 0.014233864 0.31373068 -198.10618 0 516800 -198.10618 -198.10618 -0.017879877 0.032460707 0.024059996 -0.11016033 -198.10618 0 516900 -198.10618 -198.10618 -0.0098534807 -0.083967545 -0.069453282 0.12386038 -198.10618 0 517000 -198.10618 -198.10618 -0.0074272568 0.00080955483 0.0080837315 -0.031175057 -198.10618 0 517100 -198.10618 -198.10618 0.0046262473 -0.0076396254 -0.0055264646 0.027044832 -198.10618 0 517200 -198.10618 -198.10618 0.040278837 0.011218042 0.013739334 0.095879135 -198.10618 0 517300 -198.10618 -198.10618 0.016657735 0.0030040066 0.0040442959 0.042924903 -198.10618 0 517400 -198.10618 -198.10618 0.0014505716 0.0051774411 0.0050359986 -0.0058617248 -198.10618 0 517500 -198.10618 -198.10618 -0.0091842504 0.0024326107 -0.0029124925 -0.027072869 -198.10618 0 517600 -198.10618 -198.10618 -0.014997318 -0.0087023099 -0.0092372064 -0.027052438 -198.10618 0 517700 -198.10618 -198.10618 0.0059369213 0.014129784 -0.002267896 0.0059488761 -198.10618 0 517766 -198.10618 -198.10618 -7.2740806e-07 1.7675867e-05 9.7065591e-06 -2.956465e-05 -198.10618 0 Loop time of 49.225 on 1 procs for 1494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.105351992 -198.106181344 -198.106181344 Force two-norm initial, final = 0.390484 3.0556e-06 Force max component initial, final = 0.287973 6.44061e-07 Final line search alpha, max atom move = 0.5 3.22031e-07 Iterations, force evaluations = 1494 2985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.59 | 43.59 | 43.59 | 0.0 | 88.55 Neigh | 2.7962 | 2.7962 | 2.7962 | 0.0 | 5.68 Comm | 0.7201 | 0.7201 | 0.7201 | 0.0 | 1.46 Output | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.00 Modify | 0.023706 | 0.023706 | 0.023706 | 0.0 | 0.05 Other | | 2.095 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 321 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517766 -198.14241 -198.14241 -10.374446 59.263093 -28.163147 -62.223285 -198.14241 0 517800 -198.14309 -198.14309 -0.32851145 -0.089025305 -2.2548914 1.3583824 -198.14309 0 517900 -198.14314 -198.14314 -1.4087363 -1.6060528 -1.9781858 -0.64197047 -198.14314 0 518000 -198.14314 -198.14314 0.15521408 0.26837793 0.28188444 -0.084620126 -198.14314 0 518100 -198.14314 -198.14314 0.11992681 0.24264059 0.22216494 -0.10502508 -198.14314 0 518200 -198.14314 -198.14314 0.10646561 0.19356428 0.17847891 -0.052646371 -198.14314 0 518300 -198.14314 -198.14314 -0.018705661 -0.011152671 -0.012305994 -0.032658317 -198.14314 0 518400 -198.14314 -198.14314 -0.012188098 0.029455089 0.024194824 -0.090214206 -198.14314 0 518500 -198.14314 -198.14314 0.019188381 0.0195688 0.019706912 0.018289431 -198.14314 0 518600 -198.14314 -198.14314 0.054615472 0.099176405 0.096792042 -0.032122031 -198.14314 0 518700 -198.14314 -198.14314 -0.0056255329 -0.00050531997 -0.0036439381 -0.012727341 -198.14314 0 518800 -198.14314 -198.14314 -6.5588103e-05 -0.00011200282 -0.00012396677 3.9205285e-05 -198.14314 0 518811 -198.14314 -198.14314 -0.00023683081 0.00055507971 0.00076328699 -0.0020288591 -198.14314 0 Loop time of 33.2938 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.14241079 -198.14314099 -198.14314099 Force two-norm initial, final = 0.372262 1.051e-05 Force max component initial, final = 0.253587 8.26971e-06 Final line search alpha, max atom move = 1 8.26971e-06 Iterations, force evaluations = 1045 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.884 | 30.884 | 30.884 | 0.0 | 92.76 Neigh | 0.76671 | 0.76671 | 0.76671 | 0.0 | 2.30 Comm | 0.36637 | 0.36637 | 0.36637 | 0.0 | 1.10 Output | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.00 Modify | 0.0023179 | 0.0023179 | 0.0023179 | 0.0 | 0.01 Other | | 1.274 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 518811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518811 -198.17348 -198.17348 -10.656321 53.636823 -29.551062 -56.054725 -198.17348 0 518900 -198.17402 -198.17402 -0.3709824 -0.17061549 -0.47270505 -0.46962667 -198.17402 0 519000 -198.17404 -198.17404 -0.16607198 -0.074867668 -0.2522436 -0.17110467 -198.17404 0 519100 -198.17404 -198.17404 -0.83886722 -0.32335299 -1.0926526 -1.1005961 -198.17404 0 519200 -198.17404 -198.17404 -0.041772657 -0.093628167 0.34558261 -0.37727241 -198.17404 0 519300 -198.17404 -198.17404 -0.064370869 -0.067596337 -0.068585913 -0.056930356 -198.17404 0 519400 -198.17404 -198.17404 0.057180686 0.015689742 0.12156037 0.034291947 -198.17404 0 519500 -198.17404 -198.17404 -0.007452424 -0.011668251 -0.0037612937 -0.0069277276 -198.17404 0 519600 -198.17404 -198.17404 -3.1598539e-06 -7.5232321e-05 5.7069506e-05 8.6832527e-06 -198.17404 0 Loop time of 25.1058 on 1 procs for 789 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.173482417 -198.174039618 -198.174039618 Force two-norm initial, final = 0.341206 4.02604e-07 Force max component initial, final = 0.228423 3.06436e-07 Final line search alpha, max atom move = 1 3.06436e-07 Iterations, force evaluations = 789 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.344 | 23.344 | 23.344 | 0.0 | 92.98 Neigh | 0.595 | 0.595 | 0.595 | 0.0 | 2.37 Comm | 0.29904 | 0.29904 | 0.29904 | 0.0 | 1.19 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 0.01 Other | | 0.8655 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 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 : 519600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519600 -198.19469 -198.19469 -5.8832144 47.064306 -28.33315 -36.3808 -198.19469 0 519700 -198.19495 -198.19495 1.1448041 -0.79477216 0.6655841 3.5636004 -198.19495 0 519800 -198.19496 -198.19496 -0.41757746 -0.067424142 -0.13195329 -1.053355 -198.19496 0 519900 -198.19496 -198.19496 -0.056393987 0.085282449 0.028309129 -0.28277354 -198.19496 0 520000 -198.19496 -198.19496 -0.23953954 -0.37354381 -0.34018333 -0.004891467 -198.19496 0 520100 -198.19496 -198.19496 -0.14818978 -0.26523696 -0.27999121 0.10065885 -198.19496 0 520200 -198.19496 -198.19496 -0.097210083 -0.1957811 -0.19131615 0.095466996 -198.19496 0 520300 -198.19496 -198.19496 -0.061441612 -0.13256866 -0.13054347 0.078787299 -198.19496 0 520400 -198.19496 -198.19496 -0.074753566 -0.050124276 -0.052120917 -0.12201551 -198.19496 0 520500 -198.19496 -198.19496 -0.081437599 -0.054903976 -0.054484764 -0.13492406 -198.19496 0 520600 -198.19496 -198.19496 -0.07888028 -0.04763291 -0.048460654 -0.14054728 -198.19496 0 520700 -198.19496 -198.19496 0.0096847736 0.0088050051 0.0099153419 0.010333974 -198.19496 0 520800 -198.19496 -198.19496 0.0025924729 0.0034369076 0.0030457385 0.0012947728 -198.19496 0 520900 -198.19496 -198.19496 0.00075400295 0.001027184 0.00084901972 0.00038580512 -198.19496 0 521000 -198.19496 -198.19496 0.0013693747 0.0016327477 0.0012994784 0.001175898 -198.19496 0 521100 -198.19496 -198.19496 -0.0020409368 -0.0012435049 -0.0011472637 -0.0037320418 -198.19496 0 521102 -198.19496 -198.19496 0.00065956387 0.0024039405 0.0019799808 -0.0024052297 -198.19496 0 Loop time of 47.7039 on 1 procs for 1502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.194692084 -198.194963485 -198.194963485 Force two-norm initial, final = 0.270196 2.04573e-05 Force max component initial, final = 0.191768 9.80125e-06 Final line search alpha, max atom move = 1 9.80125e-06 Iterations, force evaluations = 1502 3004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.846 | 43.846 | 43.846 | 0.0 | 91.91 Neigh | 0.88783 | 0.88783 | 0.88783 | 0.0 | 1.86 Comm | 0.83442 | 0.83442 | 0.83442 | 0.0 | 1.75 Output | 0.020979 | 0.020979 | 0.020979 | 0.0 | 0.04 Modify | 0.0033426 | 0.0033426 | 0.0033426 | 0.0 | 0.01 Other | | 2.112 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 132 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521102 -198.20263 -198.20263 -2.8968034 33.446055 -26.802342 -15.334124 -198.20263 0 521200 -198.20271 -198.20271 0.11369991 0.48003657 0.0410293 -0.17996616 -198.20271 0 521300 -198.20271 -198.20271 0.14680502 0.26325778 0.21677932 -0.039622032 -198.20271 0 521400 -198.20271 -198.20271 -0.013814609 0.0077285885 0.0060315894 -0.055204006 -198.20271 0 521500 -198.20271 -198.20271 -0.0014866027 0.079943072 0.0068682132 -0.091271094 -198.20271 0 521600 -198.20271 -198.20271 0.013556305 0.010107943 0.0090134058 0.021547567 -198.20271 0 521700 -198.20271 -198.20271 -0.0044887905 -0.0022501302 0.0009538374 -0.012170079 -198.20271 0 521800 -198.20271 -198.20271 0.00040711796 0.00066136644 -0.0024430848 0.0030030723 -198.20271 0 521900 -198.20271 -198.20271 -1.4942125e-07 1.8293281e-06 -2.1646048e-06 -1.1298704e-07 -198.20271 0 522000 -198.20271 -198.20271 -9.8285757e-07 -1.8378307e-06 -2.0126202e-06 9.0187819e-07 -198.20271 0 522100 -198.20271 -198.20271 -6.4013402e-08 -6.4735602e-08 -6.8444264e-08 -5.8860341e-08 -198.20271 0 522200 -198.20271 -198.20271 9.2749408e-10 -4.1870453e-08 3.831585e-08 6.3370847e-09 -198.20271 0 522226 -198.20271 -198.20271 3.5078878e-08 6.6001412e-08 3.2591909e-09 3.597603e-08 -198.20271 0 Loop time of 35.3554 on 1 procs for 1124 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.202634953 -198.202711453 -198.202711453 Force two-norm initial, final = 0.185924 3.07148e-10 Force max component initial, final = 0.136272 2.68854e-10 Final line search alpha, max atom move = 1 2.68854e-10 Iterations, force evaluations = 1124 2247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.482 | 32.482 | 32.482 | 0.0 | 91.87 Neigh | 0.62073 | 0.62073 | 0.62073 | 0.0 | 1.76 Comm | 0.69002 | 0.69002 | 0.69002 | 0.0 | 1.95 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.0025165 | 0.0025165 | 0.0025165 | 0.0 | 0.01 Other | | 1.56 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 522226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522226 -198.19513 -198.19513 2.0569432 18.736371 -23.253588 10.688047 -198.19513 0 522300 -198.19517 -198.19517 0.21653484 0.089911174 -0.09683817 0.6565315 -198.19517 0 522400 -198.19517 -198.19517 0.33396766 0.13038791 0.18127485 0.69024022 -198.19517 0 522500 -198.19517 -198.19517 0.22944046 0.15179425 0.13362342 0.40290372 -198.19517 0 522600 -198.19517 -198.19517 -0.015769933 0.0074763359 -0.043920389 -0.010865747 -198.19517 0 522700 -198.19517 -198.19517 0.063688491 0.081249447 0.079575921 0.030240106 -198.19517 0 522800 -198.19517 -198.19517 0.023928675 0.01295895 0.022226225 0.036600851 -198.19517 0 522900 -198.19517 -198.19517 0.0097751663 0.0014182566 0.031447007 -0.0035397647 -198.19517 0 523000 -198.19517 -198.19517 -6.0240301e-05 -0.00028963316 0.00058664438 -0.00047773213 -198.19517 0 523100 -198.19517 -198.19517 0.002802843 0.0028855184 0.00243398 0.0030890306 -198.19517 0 523118 -198.19517 -198.19517 -0.0044700563 -0.0042193541 -0.0035580841 -0.0056327307 -198.19517 0 Loop time of 27.7785 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.195130078 -198.195174375 -198.195174375 Force two-norm initial, final = 0.12982 3.27167e-05 Force max component initial, final = 0.0947496 2.29507e-05 Final line search alpha, max atom move = 1 2.29507e-05 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.148 | 26.148 | 26.148 | 0.0 | 94.13 Neigh | 0.20041 | 0.20041 | 0.20041 | 0.0 | 0.72 Comm | 0.32524 | 0.32524 | 0.32524 | 0.0 | 1.17 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0023174 | 0.0023174 | 0.0023174 | 0.0 | 0.01 Other | | 1.102 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 523118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523118 -198.17158 -198.17158 8.7673624 2.539712 -19.202816 42.965191 -198.17158 0 523200 -198.17186 -198.17186 1.6240065 4.7302488 0.48844701 -0.34667623 -198.17186 0 523300 -198.17188 -198.17188 0.45035437 0.27120618 0.81299448 0.26686245 -198.17188 0 523400 -198.17188 -198.17188 0.17563516 0.075122533 0.10190181 0.34988115 -198.17188 0 523500 -198.17188 -198.17188 -0.051308779 -0.057676929 0.0018405565 -0.098089963 -198.17188 0 523600 -198.17188 -198.17188 0.0049691235 0.013347046 -0.0045399018 0.0061002267 -198.17188 0 523700 -198.17188 -198.17188 -0.00098648132 0.0040811576 0.0027696172 -0.0098102188 -198.17188 0 523800 -198.17188 -198.17188 -0.011217825 -0.017944625 -0.004699261 -0.011009589 -198.17188 0 523888 -198.17188 -198.17188 1.1507365e-07 -1.2637889e-06 1.6649295e-06 -5.5919616e-08 -198.17188 0 Loop time of 25.0944 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171577233 -198.171878803 -198.171878803 Force two-norm initial, final = 0.195122 6.11586e-08 Force max component initial, final = 0.17507 1.97498e-08 Final line search alpha, max atom move = 1 1.97498e-08 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.324 | 22.324 | 22.324 | 0.0 | 88.96 Neigh | 1.2018 | 1.2018 | 1.2018 | 0.0 | 4.79 Comm | 0.46617 | 0.46617 | 0.46617 | 0.0 | 1.86 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0019851 | 0.0019851 | 0.0019851 | 0.0 | 0.01 Other | | 1.1 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 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 : 523888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523888 -198.1332 -198.1332 14.010559 -14.64394 -13.645557 70.321173 -198.1332 0 523900 -198.13374 -198.13374 -2.4225346 -0.11271507 -14.877304 7.7224155 -198.13374 0 524000 -198.13393 -198.13393 -1.4791207 -4.2131585 1.440416 -1.6646197 -198.13393 0 524100 -198.13396 -198.13396 0.39786474 0.5694928 0.55692622 0.067175186 -198.13396 0 524200 -198.13397 -198.13397 0.024309859 0.18829142 -0.15510299 0.039741144 -198.13397 0 524300 -198.13397 -198.13397 -0.078807334 -0.05864645 -0.05622206 -0.12155349 -198.13397 0 524400 -198.13397 -198.13397 -0.016140581 -0.13401601 -0.1085392 0.19413347 -198.13397 0 524500 -198.13397 -198.13397 -0.0060447411 -0.018951293 -0.0081300634 0.0089471325 -198.13397 0 524600 -198.13397 -198.13397 -0.0020321104 -0.00085809276 0.0023025994 -0.0075408379 -198.13397 0 524700 -198.13397 -198.13397 -0.0076074216 -0.010879353 -0.0060729306 -0.0058699816 -198.13397 0 524800 -198.13397 -198.13397 -0.0039461716 -0.0099352437 -0.0024886078 0.00058533676 -198.13397 0 524900 -198.13397 -198.13397 -0.00082579108 -0.0016383485 0.0029079225 -0.0037469473 -198.13397 0 524966 -198.13397 -198.13397 -1.4077456e-05 3.6724997e-06 -2.4663947e-05 -2.124092e-05 -198.13397 0 Loop time of 35.0005 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.133200621 -198.133967679 -198.133967679 Force two-norm initial, final = 0.30317 1.18636e-06 Force max component initial, final = 0.286561 2.16237e-07 Final line search alpha, max atom move = 0.5 1.08118e-07 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.465 | 31.465 | 31.465 | 0.0 | 89.90 Neigh | 1.6036 | 1.6036 | 1.6036 | 0.0 | 4.58 Comm | 0.6026 | 0.6026 | 0.6026 | 0.0 | 1.72 Output | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.00 Modify | 0.0024803 | 0.0024803 | 0.0024803 | 0.0 | 0.01 Other | | 1.327 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 176 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524966 -198.08296 -198.08296 17.34276 -30.333779 -10.516781 92.878841 -198.08296 0 525000 -198.0841 -198.0841 -3.0483123 -4.0098898 -6.3873895 1.2523423 -198.0841 0 525100 -198.08426 -198.08426 -1.1830639 -3.8515271 -3.039618 3.3419536 -198.08426 0 525200 -198.08428 -198.08428 -0.16983517 -0.27045049 0.15427016 -0.39332517 -198.08428 0 525300 -198.08429 -198.08429 0.12459719 0.25173116 -0.17423149 0.29629189 -198.08429 0 525400 -198.08429 -198.08429 0.24408297 0.085360859 0.10698136 0.53990669 -198.08429 0 525500 -198.08429 -198.08429 0.2208056 0.44366899 -0.074294793 0.2930426 -198.08429 0 525600 -198.08429 -198.08429 -0.11387981 -0.17103096 -0.26956758 0.098959124 -198.08429 0 525700 -198.08429 -198.08429 -0.26349563 -0.0072071958 -0.12894809 -0.6543316 -198.08429 0 525800 -198.08429 -198.08429 0.080030885 0.085398362 0.10314307 0.05155122 -198.08429 0 525900 -198.08429 -198.08429 0.082584448 0.10586639 0.17774523 -0.035858272 -198.08429 0 526000 -198.08429 -198.08429 -0.11638403 -0.033297616 -0.05741688 -0.2584376 -198.08429 0 526100 -198.08429 -198.08429 0.17566584 0.19591051 0.09478361 0.23630339 -198.08429 0 526200 -198.08429 -198.08429 0.12224422 0.18560507 0.21017721 -0.029049627 -198.08429 0 526300 -198.08429 -198.08429 0.14969225 0.27664424 0.25824828 -0.085815757 -198.08429 0 526400 -198.08429 -198.08429 0.082021408 0.017019709 0.03018281 0.19886171 -198.08429 0 526500 -198.08429 -198.08429 0.15781517 0.082934274 0.059077203 0.33143403 -198.08429 0 526600 -198.08429 -198.08429 0.14182398 0.057207896 0.078778734 0.2894853 -198.08429 0 526700 -198.08429 -198.08429 0.11507745 0.067378306 0.049514219 0.22833981 -198.08429 0 526800 -198.08429 -198.08429 -0.033782911 -0.019101133 -0.031074314 -0.051173287 -198.08429 0 526900 -198.08429 -198.08429 -0.090101749 -0.061962285 -0.032976165 -0.1753668 -198.08429 0 527000 -198.08429 -198.08429 -0.013738574 -0.074287604 -0.025645217 0.058717098 -198.08429 0 527100 -198.08429 -198.08429 0.011826268 0.0056893425 0.019808804 0.0099806567 -198.08429 0 527175 -198.08429 -198.08429 -0.0073835021 -0.0086070269 -0.0062443627 -0.0072991167 -198.08429 0 Loop time of 69.8922 on 1 procs for 2209 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.082959464 -198.084291855 -198.084291855 Force two-norm initial, final = 0.407263 6.29623e-05 Force max component initial, final = 0.378531 3.50907e-05 Final line search alpha, max atom move = 1 3.50907e-05 Iterations, force evaluations = 2209 4418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.43 | 64.43 | 64.43 | 0.0 | 92.19 Neigh | 1.4 | 1.4 | 1.4 | 0.0 | 2.00 Comm | 0.94757 | 0.94757 | 0.94757 | 0.0 | 1.36 Output | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.00 Modify | 0.087139 | 0.087139 | 0.087139 | 0.0 | 0.12 Other | | 3.026 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527175 -198.02477 -198.02477 19.208209 -42.284558 -7.9396503 107.84884 -198.02477 0 527200 -198.02628 -198.02628 -1.593256 0.068577985 -2.0447625 -2.8035834 -198.02628 0 527300 -198.02649 -198.02649 0.4090718 1.7767103 2.1619422 -2.7114372 -198.02649 0 527400 -198.02653 -198.02653 1.7999426 2.6373307 0.67387722 2.0886198 -198.02653 0 527500 -198.02654 -198.02654 0.19352294 0.064713601 0.16360082 0.35225441 -198.02654 0 527600 -198.02654 -198.02654 0.0035138142 -0.20639414 -0.036309413 0.25324499 -198.02654 0 527700 -198.02654 -198.02654 -0.13763863 -0.21564115 -0.25848828 0.061213543 -198.02654 0 527800 -198.02654 -198.02654 -0.1334837 -0.26544075 -0.23470272 0.099692366 -198.02654 0 527900 -198.02654 -198.02654 0.069307914 0.10897634 0.10203953 -0.0030921293 -198.02654 0 528000 -198.02654 -198.02654 0.087694049 0.15525953 0.16202385 -0.054201235 -198.02654 0 528100 -198.02654 -198.02654 0.085926423 0.16683857 0.16146366 -0.070522966 -198.02654 0 528200 -198.02654 -198.02654 -0.054361117 -0.016892749 -0.01660012 -0.12959048 -198.02654 0 528300 -198.02654 -198.02654 -0.005816607 0.0061341209 -0.013025276 -0.010558666 -198.02654 0 528400 -198.02654 -198.02654 -0.065765225 -0.11699044 -0.11525858 0.034953346 -198.02654 0 528500 -198.02654 -198.02654 0.022453025 0.01105377 0.011146167 0.04515914 -198.02654 0 528600 -198.02654 -198.02654 -0.010917428 0.00062095355 -0.0032184802 -0.030154756 -198.02654 0 528700 -198.02654 -198.02654 0.0086247875 0.010805196 0.011521563 0.0035476044 -198.02654 0 528735 -198.02654 -198.02654 0.002793609 -0.0023000889 0.0029418761 0.0077390397 -198.02654 0 Loop time of 49.9931 on 1 procs for 1560 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.024766673 -198.026539773 -198.026539773 Force two-norm initial, final = 0.481112 3.6632e-05 Force max component initial, final = 0.439582 3.15366e-05 Final line search alpha, max atom move = 1 3.15366e-05 Iterations, force evaluations = 1560 3120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.905 | 45.905 | 45.905 | 0.0 | 91.82 Neigh | 1.2537 | 1.2537 | 1.2537 | 0.0 | 2.51 Comm | 0.7147 | 0.7147 | 0.7147 | 0.0 | 1.43 Output | 0.00075817 | 0.00075817 | 0.00075817 | 0.0 | 0.00 Modify | 0.0035508 | 0.0035508 | 0.0035508 | 0.0 | 0.01 Other | | 2.116 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 176 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 : 528735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528735 -197.96274 -197.96274 21.460412 -51.387818 -3.5560937 119.32515 -197.96274 0 528800 -197.96467 -197.96467 2.6604737 6.422489 -0.29300029 1.8519324 -197.96467 0 528900 -197.96475 -197.96475 0.02794176 0.70298758 1.1487063 -1.7678686 -197.96475 0 529000 -197.96477 -197.96477 -0.34272233 -0.48017852 0.76655292 -1.3145414 -197.96477 0 529100 -197.96478 -197.96478 -0.11539357 0.34723367 0.076043948 -0.76945834 -197.96478 0 529200 -197.96478 -197.96478 -0.27086363 -0.13397133 -0.7787966 0.10017705 -197.96478 0 529300 -197.96478 -197.96478 -0.07436566 -0.12648903 -0.069107847 -0.027500107 -197.96478 0 529400 -197.96478 -197.96478 -0.093244935 -0.17279211 -0.18689642 0.079953725 -197.96478 0 529500 -197.96478 -197.96478 0.066807911 0.0067082715 0.042518742 0.15119672 -197.96478 0 529600 -197.96478 -197.96478 0.1041628 0.06894982 0.048014681 0.1955239 -197.96478 0 529700 -197.96478 -197.96478 0.026566429 -0.045517683 0.021150326 0.10406664 -197.96478 0 529800 -197.96478 -197.96478 0.031834907 0.10824704 0.081149643 -0.093891966 -197.96478 0 529900 -197.96478 -197.96478 0.039899016 0.080879008 0.070778248 -0.031960208 -197.96478 0 530000 -197.96478 -197.96478 0.092370117 0.053178401 0.043681182 0.18025077 -197.96478 0 530100 -197.96478 -197.96478 0.039311849 0.013461378 0.018000426 0.086473744 -197.96478 0 530200 -197.96478 -197.96478 0.077561861 0.03956437 0.042940352 0.15018086 -197.96478 0 530300 -197.96478 -197.96478 0.035392561 0.010126788 -0.015106575 0.11115747 -197.96478 0 530400 -197.96478 -197.96478 -0.078930418 -0.042378428 -0.040679334 -0.15373349 -197.96478 0 530500 -197.96478 -197.96478 0.016635961 -0.014591652 -0.00196046 0.066459994 -197.96478 0 530600 -197.96478 -197.96478 0.071340638 0.026916519 0.037735386 0.14937001 -197.96478 0 530700 -197.96478 -197.96478 -0.20125517 -0.28505034 -0.30279032 -0.015924857 -197.96478 0 530800 -197.96478 -197.96478 -0.064132358 -0.11886653 -0.12769866 0.054168123 -197.96478 0 530900 -197.96478 -197.96478 -0.025447314 -0.034786628 -0.038204965 -0.0033503503 -197.96478 0 531000 -197.96478 -197.96478 -0.041535001 -0.050560084 -0.049084682 -0.024960237 -197.96478 0 531100 -197.96478 -197.96478 -0.031400306 -0.043453321 -0.043161096 -0.0075865015 -197.96478 0 531200 -197.96478 -197.96478 0.00019093455 -0.0011282427 -0.0011779141 0.0028789604 -197.96478 0 531300 -197.96478 -197.96478 0.0025757249 0.0032469082 0.0051883063 -0.00070803973 -197.96478 0 531400 -197.96478 -197.96478 -0.0020835931 -0.0018898391 -0.0027873062 -0.0015736341 -197.96478 0 531416 -197.96478 -197.96478 -6.1590578e-07 8.119945e-06 1.3356491e-05 -2.3324154e-05 -197.96478 0 Loop time of 85.6101 on 1 procs for 2681 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 = -197.96273519 -197.964782266 -197.964782266 Force two-norm initial, final = 0.537985 6.69862e-07 Force max component initial, final = 0.486444 1.27191e-07 Final line search alpha, max atom move = 0.5 6.35954e-08 Iterations, force evaluations = 2681 5362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.177 | 78.177 | 78.177 | 0.0 | 91.32 Neigh | 2.3961 | 2.3961 | 2.3961 | 0.0 | 2.80 Comm | 1.4354 | 1.4354 | 1.4354 | 0.0 | 1.68 Output | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.00 Modify | 0.0056605 | 0.0056605 | 0.0056605 | 0.0 | 0.01 Other | | 3.594 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 292 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531416 -197.90063 -197.90063 20.944265 -55.646781 -0.75841827 119.23799 -197.90063 0 531500 -197.90258 -197.90258 -0.74277053 -1.5038082 -1.5505741 0.82607076 -197.90258 0 531600 -197.90264 -197.90264 -1.5152256 -2.5423828 -2.6654812 0.6621871 -197.90264 0 531700 -197.90266 -197.90266 -0.095472686 0.10394805 0.11926606 -0.50963217 -197.90266 0 531800 -197.90267 -197.90267 0.23288527 -0.026180076 0.12415163 0.60068425 -197.90267 0 531900 -197.90267 -197.90267 0.091477149 -0.0039680983 -0.048106806 0.32650635 -197.90267 0 532000 -197.90267 -197.90267 0.12055053 0.045158977 0.051798348 0.26469427 -197.90267 0 532100 -197.90267 -197.90267 0.11431758 0.059173402 0.066872486 0.21690686 -197.90267 0 532200 -197.90267 -197.90267 0.057441833 0.050332494 0.052580099 0.069412904 -197.90267 0 532300 -197.90267 -197.90267 0.054385849 0.12772531 0.12620755 -0.090775314 -197.90267 0 532400 -197.90267 -197.90267 0.043755261 0.11510379 0.11173746 -0.095575469 -197.90267 0 532500 -197.90267 -197.90267 -0.0044539751 -0.033286925 -0.030401892 0.050326891 -197.90267 0 532600 -197.90267 -197.90267 0.013809161 0.023002732 0.022724774 -0.0043000234 -197.90267 0 532700 -197.90267 -197.90267 0.0068444266 0.013714758 0.013454811 -0.0066362896 -197.90267 0 532800 -197.90267 -197.90267 0.0093923245 0.020102716 0.019735684 -0.011661427 -197.90267 0 532900 -197.90267 -197.90267 0.0030891334 0.0068576469 0.0067082385 -0.0042984851 -197.90267 0 532957 -197.90267 -197.90267 0.0047061425 0.002260359 0.0023625202 0.0094955483 -197.90267 0 Loop time of 51.2109 on 1 procs for 1541 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.900626734 -197.902671581 -197.902671581 Force two-norm initial, final = 0.544707 4.12393e-05 Force max component initial, final = 0.486158 3.87073e-05 Final line search alpha, max atom move = 1 3.87073e-05 Iterations, force evaluations = 1541 3082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.431 | 45.431 | 45.431 | 0.0 | 88.71 Neigh | 2.7152 | 2.7152 | 2.7152 | 0.0 | 5.30 Comm | 0.83677 | 0.83677 | 0.83677 | 0.0 | 1.63 Output | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.00 Modify | 0.0034411 | 0.0034411 | 0.0034411 | 0.0 | 0.01 Other | | 2.224 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 352 Dangerous builds = 293 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 532957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532957 -197.84154 -197.84154 19.614871 -55.787055 0.10855453 114.52311 -197.84154 0 533000 -197.84323 -197.84323 0.209774 -1.4180716 4.1123501 -2.0649565 -197.84323 0 533100 -197.84335 -197.84335 -1.8931192 -1.7631156 -2.3350378 -1.5812043 -197.84335 0 533200 -197.84337 -197.84337 -0.26707496 -1.4065826 -0.75445914 1.3598169 -197.84337 0 533300 -197.84338 -197.84338 -0.77242085 -0.42308757 -0.93036175 -0.96381321 -197.84338 0 533400 -197.84338 -197.84338 -0.14186763 -0.15682057 -0.1693381 -0.099444223 -197.84338 0 533500 -197.84338 -197.84338 -0.084758625 -0.13786344 -0.14323746 0.02682502 -197.84338 0 533600 -197.84338 -197.84338 -0.1029506 -0.19090828 -0.17930681 0.061363273 -197.84338 0 533700 -197.84338 -197.84338 0.049612941 0.071734328 -0.02924975 0.10635424 -197.84338 0 533800 -197.84338 -197.84338 0.097127429 0.15859514 0.15537136 -0.022584213 -197.84338 0 533900 -197.84338 -197.84338 -0.045581332 -0.055177069 -0.05465593 -0.026910997 -197.84338 0 534000 -197.84338 -197.84338 -0.011896295 -0.019645663 -0.019220129 0.003176909 -197.84338 0 534100 -197.84338 -197.84338 -0.029574826 -0.03050953 -0.030498708 -0.02771624 -197.84338 0 534200 -197.84338 -197.84338 0.0015338858 0.0028315302 -0.0019962089 0.0037663362 -197.84338 0 534201 -197.84338 -197.84338 -0.0010855507 -0.00071229517 -0.0018881471 -0.00065620979 -197.84338 0 Loop time of 40.7683 on 1 procs for 1244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.841537763 -197.843378393 -197.843378393 Force two-norm initial, final = 0.52723 9.36158e-06 Force max component initial, final = 0.467028 7.70072e-06 Final line search alpha, max atom move = 1 7.70072e-06 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.368 | 36.368 | 36.368 | 0.0 | 89.21 Neigh | 1.9219 | 1.9219 | 1.9219 | 0.0 | 4.71 Comm | 0.65772 | 0.65772 | 0.65772 | 0.0 | 1.61 Output | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.00 Modify | 0.0027657 | 0.0027657 | 0.0027657 | 0.0 | 0.01 Other | | 1.818 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 243 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 534201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534201 -197.78812 -197.78812 18.297127 -51.018477 0.52733745 105.38252 -197.78812 0 534300 -197.78956 -197.78956 -3.214688 -0.097000802 -8.4741995 -1.0728638 -197.78956 0 534400 -197.78962 -197.78962 0.54068074 0.15768963 1.0015238 0.4628288 -197.78962 0 534500 -197.78963 -197.78963 0.17160071 -0.025256672 0.49604824 0.044010559 -197.78963 0 534600 -197.78963 -197.78963 -0.0043409544 -0.026524381 -0.039960771 0.053462289 -197.78963 0 534700 -197.78963 -197.78963 -0.080971188 -0.13839082 -0.14477734 0.040254599 -197.78963 0 534800 -197.78963 -197.78963 -0.071188589 -0.12831836 -0.12807795 0.042830545 -197.78963 0 534900 -197.78963 -197.78963 -0.055761363 -0.1210764 -0.10740468 0.061196997 -197.78963 0 535000 -197.78963 -197.78963 -0.012206885 -0.019680666 -0.015545069 -0.0013949191 -197.78963 0 535100 -197.78963 -197.78963 -0.015948991 -0.0029477993 -0.049877889 0.0049787156 -197.78963 0 535200 -197.78963 -197.78963 -0.0022947234 -0.0013507306 -0.00088673132 -0.0046467081 -197.78963 0 535202 -197.78963 -197.78963 0.00083844663 -0.00065922491 -0.0016791787 0.0048537435 -197.78963 0 Loop time of 33.0708 on 1 procs for 1001 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.788115044 -197.789627051 -197.789627051 Force two-norm initial, final = 0.484498 2.30878e-05 Force max component initial, final = 0.429838 1.97945e-05 Final line search alpha, max atom move = 1 1.97945e-05 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.907 | 28.907 | 28.907 | 0.0 | 87.41 Neigh | 1.9022 | 1.9022 | 1.9022 | 0.0 | 5.75 Comm | 0.75466 | 0.75466 | 0.75466 | 0.0 | 2.28 Output | 0.016732 | 0.016732 | 0.016732 | 0.0 | 0.05 Modify | 0.002243 | 0.002243 | 0.002243 | 0.0 | 0.01 Other | | 1.488 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 208 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535202 -197.74246 -197.74246 14.391383 -47.456947 1.2926652 89.338432 -197.74246 0 535300 -197.74353 -197.74353 -2.2500046 -2.40589 -0.88523168 -3.4588921 -197.74353 0 535400 -197.74356 -197.74356 0.11055077 0.8641509 1.6788827 -2.2113812 -197.74356 0 535500 -197.74356 -197.74356 0.09405916 0.10301973 0.073516426 0.10564132 -197.74356 0 535600 -197.74356 -197.74356 -0.13125743 -0.14648822 -0.11428305 -0.13300101 -197.74356 0 535700 -197.74356 -197.74356 0.045531097 0.067398632 0.07972305 -0.010528392 -197.74356 0 535800 -197.74356 -197.74356 -0.009001093 -0.033908054 -0.0039733725 0.010878147 -197.74356 0 535835 -197.74356 -197.74356 0.00141169 -0.0050027103 -0.0006900167 0.0099277972 -197.74356 0 Loop time of 21.1264 on 1 procs for 633 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.742463188 -197.743560007 -197.743560007 Force two-norm initial, final = 0.418586 5.33111e-05 Force max component initial, final = 0.364467 4.04962e-05 Final line search alpha, max atom move = 1 4.04962e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.808 | 18.808 | 18.808 | 0.0 | 89.03 Neigh | 1.242 | 1.242 | 1.242 | 0.0 | 5.88 Comm | 0.34722 | 0.34722 | 0.34722 | 0.0 | 1.64 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.021771 | 0.021771 | 0.021771 | 0.0 | 0.10 Other | | 0.7069 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 153 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535835 -197.70609 -197.70609 13.419009 -35.286118 1.7906045 73.752541 -197.70609 0 535900 -197.70677 -197.70677 -1.2492642 -2.9989858 1.995767 -2.7445739 -197.70677 0 536000 -197.7068 -197.7068 -1.1546912 -0.2513882 -0.69657665 -2.5161087 -197.7068 0 536100 -197.7068 -197.7068 -0.49873592 -0.018952195 -0.10055677 -1.3766988 -197.7068 0 536200 -197.7068 -197.7068 0.098480175 0.033323229 0.006064834 0.25605246 -197.7068 0 536300 -197.7068 -197.7068 -0.0086755202 0.037678523 0.022122718 -0.085827801 -197.7068 0 536400 -197.7068 -197.7068 -0.11023187 -0.068442989 -0.077168398 -0.18508422 -197.7068 0 536500 -197.7068 -197.7068 0.052062218 0.10860094 0.10288906 -0.055303353 -197.7068 0 536591 -197.7068 -197.7068 0.001909229 0.012267199 0.0046979137 -0.011237425 -197.7068 0 Loop time of 25.2961 on 1 procs for 756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.706091371 -197.706803154 -197.706803154 Force two-norm initial, final = 0.338334 0.000105238 Force max component initial, final = 0.30093 5.00684e-05 Final line search alpha, max atom move = 1 5.00684e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.239 | 22.239 | 22.239 | 0.0 | 87.91 Neigh | 1.6768 | 1.6768 | 1.6768 | 0.0 | 6.63 Comm | 0.41275 | 0.41275 | 0.41275 | 0.0 | 1.63 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.022085 | 0.022085 | 0.022085 | 0.0 | 0.09 Other | | 0.9453 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 190 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 536591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536591 -197.68008 -197.68008 9.7597561 -25.185122 1.998604 52.465787 -197.68008 0 536600 -197.68036 -197.68036 16.097824 13.953538 24.185255 10.154678 -197.68036 0 536700 -197.68045 -197.68045 1.8829248 2.0244548 0.39441088 3.2299088 -197.68045 0 536800 -197.68045 -197.68045 -0.21499087 -0.43335186 -0.070518818 -0.14110193 -197.68045 0 536900 -197.68045 -197.68045 -0.011271807 0.028217269 0.0069384983 -0.068971187 -197.68045 0 537000 -197.68045 -197.68045 0.097882717 0.11766147 0.064982855 0.11100383 -197.68045 0 537100 -197.68045 -197.68045 -0.0050818741 0.0013609483 -0.00017439866 -0.016432172 -197.68045 0 537200 -197.68045 -197.68045 -0.013158233 -0.0046728689 -0.0039446706 -0.030857159 -197.68045 0 537300 -197.68045 -197.68045 -0.00042671438 -0.0081808481 0.0011934397 0.0057072653 -197.68045 0 537400 -197.68045 -197.68045 0.00021123493 0.0019486351 -0.0047977106 0.0034827803 -197.68045 0 537500 -197.68045 -197.68045 0.00029182759 0.0007546698 0.00010970102 1.1111959e-05 -197.68045 0 537600 -197.68045 -197.68045 -7.6146994e-06 4.1580468e-06 -1.3400868e-07 -2.6868136e-05 -197.68045 0 537653 -197.68045 -197.68045 2.727496e-08 2.9730718e-08 2.6928553e-08 2.5165609e-08 -197.68045 0 Loop time of 33.6121 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.680083475 -197.680450397 -197.680450397 Force two-norm initial, final = 0.241 3.08138e-10 Force max component initial, final = 0.214105 1.21353e-10 Final line search alpha, max atom move = 1 1.21353e-10 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.319 | 31.319 | 31.319 | 0.0 | 93.18 Neigh | 0.56514 | 0.56514 | 0.56514 | 0.0 | 1.68 Comm | 0.54722 | 0.54722 | 0.54722 | 0.0 | 1.63 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.018619 | 0.018619 | 0.018619 | 0.0 | 0.06 Other | | 1.162 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 537653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537653 -197.6652 -197.6652 5.7575473 -14.663078 1.4259019 30.509818 -197.6652 0 537700 -197.66531 -197.66531 -1.3610274 -2.6473058 -2.4329636 0.9971871 -197.66531 0 537800 -197.66532 -197.66532 -0.71277399 -1.2354732 -0.96067044 0.05782165 -197.66532 0 537900 -197.66532 -197.66532 0.066356745 0.032671266 0.049851277 0.11654769 -197.66532 0 538000 -197.66532 -197.66532 -0.16570611 -0.15979252 -0.12932193 -0.20800389 -197.66532 0 538100 -197.66532 -197.66532 0.044730684 0.02244224 0.028190314 0.083559497 -197.66532 0 538200 -197.66532 -197.66532 -0.0076191576 0.011458264 0.035367787 -0.069683523 -197.66532 0 538300 -197.66532 -197.66532 -0.02633171 -0.035446505 -0.02456453 -0.018984095 -197.66532 0 538400 -197.66532 -197.66532 0.00076533319 -0.00080097468 0.0014822651 0.0016147092 -197.66532 0 538456 -197.66532 -197.66532 -0.00016425878 -0.0014490344 -0.00020309924 0.0011593573 -197.66532 0 Loop time of 25.7127 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.665196362 -197.665322275 -197.665322275 Force two-norm initial, final = 0.14025 1.07509e-05 Force max component initial, final = 0.12452 5.91467e-06 Final line search alpha, max atom move = 1 5.91467e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.26 | 23.26 | 23.26 | 0.0 | 90.46 Neigh | 0.81953 | 0.81953 | 0.81953 | 0.0 | 3.19 Comm | 0.4759 | 0.4759 | 0.4759 | 0.0 | 1.85 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.022163 | 0.022163 | 0.022163 | 0.0 | 0.09 Other | | 1.135 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 538456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538456 -197.66172 -197.66172 1.4434801 -3.9704847 0.68751214 7.613413 -197.66172 0 538500 -197.66174 -197.66174 -0.33081834 -0.0815663 -1.2710004 0.36011169 -197.66174 0 538600 -197.66174 -197.66174 -0.12568854 -0.03242406 -0.042133086 -0.30250846 -197.66174 0 538700 -197.66174 -197.66174 -0.14955692 -0.073411811 -0.049716039 -0.32554291 -197.66174 0 538800 -197.66174 -197.66174 -0.1544966 -0.077358841 -0.081561534 -0.30456942 -197.66174 0 538900 -197.66174 -197.66174 0.0081594995 0.0090291423 0.0090356425 0.0064137138 -197.66174 0 539000 -197.66174 -197.66174 -0.027964791 0.017171717 -0.032550076 -0.068516015 -197.66174 0 539100 -197.66174 -197.66174 0.0054477692 0.0054048307 0.0085871586 0.0023513184 -197.66174 0 539200 -197.66174 -197.66174 -0.0083946418 -0.0083599683 -0.0028787625 -0.013945195 -197.66174 0 539300 -197.66174 -197.66174 -0.0014395553 -0.0024942541 0.00040937528 -0.0022337872 -197.66174 0 539400 -197.66174 -197.66174 -0.0061854227 -0.0098796241 -0.0024917044 -0.0061849395 -197.66174 0 539500 -197.66174 -197.66174 0.00062617366 0.0020183072 0.00061210433 -0.0007518906 -197.66174 0 539600 -197.66174 -197.66174 0.00038730366 0.00042397399 0.00039331702 0.00034461996 -197.66174 0 539700 -197.66174 -197.66174 3.5793318e-07 2.7803994e-06 7.5975364e-06 -9.3041362e-06 -197.66174 0 539800 -197.66174 -197.66174 -3.2375844e-09 -6.3462064e-08 -1.327256e-08 6.7021871e-08 -197.66174 0 539900 -197.66174 -197.66174 -9.5167161e-11 -3.5377602e-10 5.3858724e-10 -4.703127e-10 -197.66174 0 539949 -197.66174 -197.66174 -5.1672375e-10 1.933552e-10 -4.9070753e-10 -1.2528189e-09 -197.66174 0 Loop time of 46.498 on 1 procs for 1493 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.661723682 -197.66173665 -197.66173665 Force two-norm initial, final = 0.0359368 6.82613e-12 Force max component initial, final = 0.0310745 5.11339e-12 Final line search alpha, max atom move = 1 5.11339e-12 Iterations, force evaluations = 1493 2986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.903 | 43.903 | 43.903 | 0.0 | 94.42 Neigh | 0.15284 | 0.15284 | 0.15284 | 0.0 | 0.33 Comm | 0.64703 | 0.64703 | 0.64703 | 0.0 | 1.39 Output | 0.021021 | 0.021021 | 0.021021 | 0.0 | 0.05 Modify | 0.023607 | 0.023607 | 0.023607 | 0.0 | 0.05 Other | | 1.751 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 539949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539949 -197.66977 -197.66977 -3.3958346 7.196597 -0.75176459 -16.632336 -197.66977 0 540000 -197.66981 -197.66981 -0.12241811 0.79579294 -0.75168816 -0.4113591 -197.66981 0 540100 -197.66981 -197.66981 -0.1908762 -0.32109268 -0.079694648 -0.17184126 -197.66981 0 540200 -197.66981 -197.66981 -0.095626443 0.34898957 0.071273768 -0.70714266 -197.66981 0 540300 -197.66981 -197.66981 0.022779803 0.032677539 -0.0049148153 0.040576686 -197.66981 0 540400 -197.66981 -197.66981 0.010552393 -0.031794878 -0.040616768 0.10406882 -197.66981 0 540500 -197.66981 -197.66981 -0.078058063 -0.11203169 -0.11478699 -0.0073555077 -197.66981 0 540600 -197.66981 -197.66981 0.039769179 0.02090459 0.086266613 0.012136334 -197.66981 0 540700 -197.66981 -197.66981 -0.0028699845 -0.00095914673 -0.0042208988 -0.003429908 -197.66981 0 540800 -197.66981 -197.66981 -0.0080615298 -0.023536571 0.005424732 -0.0060727502 -197.66981 0 540900 -197.66981 -197.66981 -0.002975162 -0.0044246354 -0.0060967392 0.0015958886 -197.66981 0 541000 -197.66981 -197.66981 0.0045650496 0.011435573 0.0076890874 -0.0054295119 -197.66981 0 541078 -197.66981 -197.66981 -0.00038079835 0.00035111674 -0.00043927027 -0.0010542415 -197.66981 0 Loop time of 35.4669 on 1 procs for 1129 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.66977355 -197.669813269 -197.669813269 Force two-norm initial, final = 0.0751271 5.19498e-06 Force max component initial, final = 0.0678867 4.30307e-06 Final line search alpha, max atom move = 1 4.30307e-06 Iterations, force evaluations = 1129 2257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.821 | 32.821 | 32.821 | 0.0 | 92.54 Neigh | 0.29429 | 0.29429 | 0.29429 | 0.0 | 0.83 Comm | 0.56816 | 0.56816 | 0.56816 | 0.0 | 1.60 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.0025876 | 0.0025876 | 0.0025876 | 0.0 | 0.01 Other | | 1.78 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 32 Dangerous builds = 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 : 541078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541078 -197.68901 -197.68901 -6.9807803 17.918561 -1.1638048 -37.697097 -197.68901 0 541100 -197.68917 -197.68917 1.9234597 2.7161839 2.0892139 0.96498113 -197.68917 0 541200 -197.6892 -197.6892 0.20200027 0.21236901 0.65574677 -0.26211499 -197.6892 0 541300 -197.68921 -197.68921 -0.068289265 -0.051514548 -0.01082466 -0.14252859 -197.68921 0 541400 -197.68921 -197.68921 0.069500707 0.051557639 -0.19340771 0.3503522 -197.68921 0 541500 -197.68921 -197.68921 -0.054962733 0.018512549 0.039315716 -0.22271647 -197.68921 0 541600 -197.68921 -197.68921 -0.0087193975 -0.014064043 -0.014022753 0.0019286036 -197.68921 0 541700 -197.68921 -197.68921 0.074824912 0.068113559 0.057613081 0.098748097 -197.68921 0 541800 -197.68921 -197.68921 0.0030901168 0.0046539984 0.003338596 0.0012777561 -197.68921 0 541900 -197.68921 -197.68921 0.001261091 0.00059808967 0.0020562692 0.0011289141 -197.68921 0 542000 -197.68921 -197.68921 0.0033311415 0.0058472448 0.0045827752 -0.00043659543 -197.68921 0 542100 -197.68921 -197.68921 0.0014612565 0.0016686871 -0.00063042263 0.003345505 -197.68921 0 542109 -197.68921 -197.68921 -0.0012782719 -0.0015641977 0.00017049344 -0.0024411116 -197.68921 0 Loop time of 33.4248 on 1 procs for 1031 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.689014161 -197.689208979 -197.689208979 Force two-norm initial, final = 0.172853 1.54705e-05 Force max component initial, final = 0.153859 9.96373e-06 Final line search alpha, max atom move = 1 9.96373e-06 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.675 | 29.675 | 29.675 | 0.0 | 88.78 Neigh | 1.3413 | 1.3413 | 1.3413 | 0.0 | 4.01 Comm | 0.89858 | 0.89858 | 0.89858 | 0.0 | 2.69 Output | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.00 Modify | 0.022721 | 0.022721 | 0.022721 | 0.0 | 0.07 Other | | 1.486 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 156 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 : 542109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542109 -197.719 -197.719 -11.127524 27.409702 -1.5947508 -59.197523 -197.719 0 542200 -197.71946 -197.71946 0.672379 0.49134892 0.92640959 0.59937848 -197.71946 0 542300 -197.71947 -197.71947 0.0031490494 -0.024316163 -0.10877051 0.14253382 -197.71947 0 542400 -197.71947 -197.71947 -0.13304526 -0.077125037 -0.079404188 -0.24260657 -197.71947 0 542500 -197.71947 -197.71947 0.098657077 -0.30563631 0.59498745 0.0066200912 -197.71947 0 542600 -197.71947 -197.71947 0.012549 0.016699309 0.02541373 -0.0044660375 -197.71947 0 542700 -197.71947 -197.71947 -0.0067040295 -0.012012999 -0.0048124738 -0.0032866158 -197.71947 0 542800 -197.71947 -197.71947 0.011566537 0.017957892 0.015470411 0.0012713075 -197.71947 0 542900 -197.71947 -197.71947 -0.0019099461 -0.0016739513 0.0011183058 -0.0051741929 -197.71947 0 543000 -197.71947 -197.71947 0.017315175 0.021038087 0.02468647 0.0062209659 -197.71947 0 543077 -197.71947 -197.71947 0.004896606 0.0032918807 0.0018413887 0.0095565486 -197.71947 0 Loop time of 30.8439 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.718996137 -197.719469099 -197.719469099 Force two-norm initial, final = 0.270022 4.47893e-05 Force max component initial, final = 0.241593 3.90043e-05 Final line search alpha, max atom move = 1 3.90043e-05 Iterations, force evaluations = 968 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.547 | 28.547 | 28.547 | 0.0 | 92.55 Neigh | 0.83481 | 0.83481 | 0.83481 | 0.0 | 2.71 Comm | 0.43515 | 0.43515 | 0.43515 | 0.0 | 1.41 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0021336 | 0.0021336 | 0.0021336 | 0.0 | 0.01 Other | | 1.024 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 543077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543077 -197.75889 -197.75889 -12.102132 39.091063 -0.65687561 -74.740584 -197.75889 0 543100 -197.75955 -197.75955 -0.38076953 -3.4838227 -1.9528743 4.2943884 -197.75955 0 543200 -197.75966 -197.75966 -2.5433948 -0.85948986 -2.7507455 -4.019949 -197.75966 0 543300 -197.75969 -197.75969 -0.11110216 -0.24588494 1.7596203 -1.8470418 -197.75969 0 543400 -197.75969 -197.75969 -0.14835335 0.17402467 0.010144901 -0.62922962 -197.75969 0 543500 -197.75969 -197.75969 -0.11665272 -0.039969543 -0.11497147 -0.19501716 -197.75969 0 543600 -197.75969 -197.75969 -0.14988124 -0.073472405 -0.10801385 -0.26815746 -197.75969 0 543700 -197.75969 -197.75969 -0.13048521 -0.068860079 -0.07570516 -0.24689038 -197.75969 0 543800 -197.75969 -197.75969 0.016787495 0.068370138 0.049128654 -0.067136307 -197.75969 0 543900 -197.75969 -197.75969 0.001633426 -0.0041695467 0.00022399487 0.0088458299 -197.75969 0 544000 -197.75969 -197.75969 3.3999112e-05 -0.00085432513 0.0010886562 -0.00013233369 -197.75969 0 544100 -197.75969 -197.75969 0.0027002223 -0.00027882816 0.0043297913 0.0040497037 -197.75969 0 544200 -197.75969 -197.75969 2.60033e-05 -4.9522466e-05 0.00018785862 -6.0326255e-05 -197.75969 0 544300 -197.75969 -197.75969 -2.0145565e-05 1.4312404e-05 -5.9512901e-05 -1.5236197e-05 -197.75969 0 544400 -197.75969 -197.75969 1.7004028e-05 4.1321765e-06 3.4830901e-05 1.2049006e-05 -197.75969 0 544500 -197.75969 -197.75969 1.1987629e-05 1.2101943e-05 1.2136613e-05 1.172433e-05 -197.75969 0 544515 -197.75969 -197.75969 -9.641101e-08 2.2295119e-06 2.3566186e-06 -4.8753635e-06 -197.75969 0 Loop time of 47.4539 on 1 procs for 1438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.758888181 -197.759691808 -197.759691808 Force two-norm initial, final = 0.349133 2.95781e-08 Force max component initial, final = 0.304989 1.98968e-08 Final line search alpha, max atom move = 1 1.98968e-08 Iterations, force evaluations = 1438 2875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.122 | 42.122 | 42.122 | 0.0 | 88.76 Neigh | 2.5994 | 2.5994 | 2.5994 | 0.0 | 5.48 Comm | 0.95651 | 0.95651 | 0.95651 | 0.0 | 2.02 Output | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.00 Modify | 0.01944 | 0.01944 | 0.01944 | 0.0 | 0.04 Other | | 1.756 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 304 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544515 -197.8074 -197.8074 -16.383369 44.604695 -1.1026588 -92.652142 -197.8074 0 544600 -197.80854 -197.80854 3.812521 2.4611743 2.7109135 6.2654753 -197.80854 0 544700 -197.8086 -197.8086 -1.1244379 0.77434816 -3.6854118 -0.46225016 -197.8086 0 544800 -197.80861 -197.80861 0.31219146 0.42381219 0.45242655 0.060335623 -197.80861 0 544900 -197.80862 -197.80862 0.12253885 0.037084615 0.080384394 0.25014755 -197.80862 0 545000 -197.80862 -197.80862 -0.063123693 -0.085287087 -0.077498601 -0.026585392 -197.80862 0 545100 -197.80862 -197.80862 -0.081699039 -0.14527214 -0.12718017 0.027355195 -197.80862 0 545200 -197.80862 -197.80862 -0.060977307 -0.12222098 -0.11309789 0.052386945 -197.80862 0 545300 -197.80862 -197.80862 -0.052773538 -0.047825038 -0.03102004 -0.079475535 -197.80862 0 545400 -197.80862 -197.80862 -0.0090269421 -0.0034435143 -0.0023449682 -0.021292344 -197.80862 0 545500 -197.80862 -197.80862 -0.068710696 -0.040096869 -0.042562208 -0.12347301 -197.80862 0 545600 -197.80862 -197.80862 -0.10738012 -0.074360939 -0.01062117 -0.23715825 -197.80862 0 545700 -197.80862 -197.80862 0.0011250041 -0.0016315946 0.013700984 -0.0086943771 -197.80862 0 545800 -197.80862 -197.80862 -0.00016593577 -0.00020779033 -6.5749626e-05 -0.00022426736 -197.80862 0 545900 -197.80862 -197.80862 0.0010872441 0.00022371003 0.0020665807 0.00097144167 -197.80862 0 546000 -197.80862 -197.80862 8.6312955e-06 3.7497764e-05 2.0817454e-05 -3.2421332e-05 -197.80862 0 546100 -197.80862 -197.80862 9.4524729e-05 0.00021388779 5.2565971e-05 1.7120422e-05 -197.80862 0 546200 -197.80862 -197.80862 1.473888e-07 9.6896728e-08 3.6037874e-07 -1.5109067e-08 -197.80862 0 546300 -197.80862 -197.80862 5.0146659e-09 -1.9051103e-09 3.55977e-09 1.3389338e-08 -197.80862 0 546400 -197.80862 -197.80862 3.2794024e-08 4.1642792e-08 1.8100917e-08 3.8638362e-08 -197.80862 0 546500 -197.80862 -197.80862 3.6101045e-10 9.8552454e-10 1.1780713e-10 -2.030033e-11 -197.80862 0 546522 -197.80862 -197.80862 1.3818254e-10 3.5659197e-10 -3.4547393e-10 4.0342957e-10 -197.80862 0 Loop time of 65.1489 on 1 procs for 2007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.807401531 -197.808616064 -197.808616064 Force two-norm initial, final = 0.42553 2.78317e-12 Force max component initial, final = 0.378027 1.64624e-12 Final line search alpha, max atom move = 1 1.64624e-12 Iterations, force evaluations = 2007 4012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.925 | 58.925 | 58.925 | 0.0 | 90.45 Neigh | 2.5558 | 2.5558 | 2.5558 | 0.0 | 3.92 Comm | 1.0725 | 1.0725 | 1.0725 | 0.0 | 1.65 Output | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.00 Modify | 0.0044138 | 0.0044138 | 0.0044138 | 0.0 | 0.01 Other | | 2.59 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 332 Dangerous builds = 244 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546522 -197.86296 -197.86296 -16.523278 50.969794 1.4571727 -101.9968 -197.86296 0 546600 -197.86443 -197.86443 0.37603761 -4.0401081 0.19181195 4.976409 -197.86443 0 546700 -197.86449 -197.86449 -1.0500977 0.3291913 1.724823 -5.2043074 -197.86449 0 546800 -197.86451 -197.86451 0.28525076 -0.8668742 -0.71709009 2.4397166 -197.86451 0 546900 -197.86451 -197.86451 0.67507418 0.91744221 0.77729309 0.33048726 -197.86451 0 547000 -197.86451 -197.86451 0.26474623 0.44653868 0.43745385 -0.089753852 -197.86451 0 547100 -197.86451 -197.86451 0.095555971 0.15413594 0.15254958 -0.020017606 -197.86451 0 547200 -197.86451 -197.86451 0.10804305 0.21601502 0.21078285 -0.10266871 -197.86451 0 547300 -197.86451 -197.86451 -0.095459632 -0.031452662 0.017030076 -0.27195631 -197.86451 0 547400 -197.86451 -197.86451 -0.09656163 -0.059368408 -0.052978618 -0.17733786 -197.86451 0 547500 -197.86451 -197.86451 -0.10334062 -0.049004451 -0.069602003 -0.19141541 -197.86451 0 547600 -197.86451 -197.86451 0.037976077 0.059954879 0.06052905 -0.0065556991 -197.86451 0 547700 -197.86451 -197.86451 0.022698005 0.049133357 0.048499728 -0.029539071 -197.86451 0 547800 -197.86451 -197.86451 0.032045364 0.070871828 0.068681388 -0.043417123 -197.86451 0 547900 -197.86451 -197.86451 0.016012995 0.028207434 0.027339674 -0.0075081216 -197.86451 0 548000 -197.86451 -197.86451 -0.0016098683 -0.0001831447 -0.0013857308 -0.0032607293 -197.86451 0 548011 -197.86451 -197.86451 -3.5367821e-06 4.8822575e-05 6.1395883e-06 -6.557251e-05 -197.86451 0 Loop time of 48.9711 on 1 procs for 1489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.862956589 -197.86451002 -197.86451002 Force two-norm initial, final = 0.472048 3.07969e-06 Force max component initial, final = 0.416078 7.56137e-07 Final line search alpha, max atom move = 0.5 3.78068e-07 Iterations, force evaluations = 1489 2978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.08 | 43.08 | 43.08 | 0.0 | 87.97 Neigh | 2.8385 | 2.8385 | 2.8385 | 0.0 | 5.80 Comm | 0.82525 | 0.82525 | 0.82525 | 0.0 | 1.69 Output | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.00 Modify | 0.0030334 | 0.0030334 | 0.0030334 | 0.0 | 0.01 Other | | 2.223 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 324 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548011 -197.92321 -197.92321 -19.390804 52.275698 0.080513037 -110.52862 -197.92321 0 548100 -197.92495 -197.92495 -2.5380155 -3.2595891 0.14122863 -4.495686 -197.92495 0 548200 -197.92502 -197.92502 -0.3899468 -1.967054 -0.72620695 1.5234206 -197.92502 0 548300 -197.92506 -197.92506 -0.16074582 -0.017351787 0.14968901 -0.61457468 -197.92506 0 548400 -197.92506 -197.92506 0.3479917 0.33733167 0.22848136 0.47816206 -197.92506 0 548500 -197.92506 -197.92506 0.17103388 0.43741023 0.028054973 0.047636433 -197.92506 0 548600 -197.92506 -197.92506 -0.09828937 -0.047747569 -0.062240282 -0.18488026 -197.92506 0 548700 -197.92506 -197.92506 0.31186857 0.46384546 0.28126182 0.19049842 -197.92506 0 548800 -197.92506 -197.92506 -0.047661659 -0.079827446 -0.079943331 0.0167858 -197.92506 0 548900 -197.92506 -197.92506 -0.051844806 -0.092461091 -0.093149076 0.03007575 -197.92506 0 549000 -197.92506 -197.92506 -0.040772774 -0.080688927 -0.077725294 0.036095898 -197.92506 0 549100 -197.92506 -197.92506 0.047926103 0.038631627 0.039175316 0.065971366 -197.92506 0 549200 -197.92506 -197.92506 -0.13183028 -0.035565921 -0.16215057 -0.19777436 -197.92506 0 549300 -197.92506 -197.92506 0.011028781 0.0048046419 -0.0069649012 0.035246603 -197.92506 0 549400 -197.92506 -197.92506 0.0030720646 0.00054854731 0.00010058968 0.0085670567 -197.92506 0 549500 -197.92506 -197.92506 -0.00038623355 -0.00040772141 -0.00038989355 -0.0003610857 -197.92506 0 549600 -197.92506 -197.92506 -0.00013164958 -0.000213725 -0.00020043401 1.9210276e-05 -197.92506 0 549700 -197.92506 -197.92506 -3.2276897e-05 -3.2663844e-05 -3.0496466e-05 -3.3670381e-05 -197.92506 0 549800 -197.92506 -197.92506 6.6008549e-06 -1.3506815e-05 3.7979926e-05 -4.6705466e-06 -197.92506 0 549900 -197.92506 -197.92506 -1.148328e-08 -1.2652955e-08 -1.0141561e-08 -1.1655324e-08 -197.92506 0 550000 -197.92506 -197.92506 -2.9771882e-10 -1.0982698e-09 4.6578191e-10 -2.606686e-10 -197.92506 0 550024 -197.92506 -197.92506 -3.265668e-10 5.1833232e-11 -5.7623291e-10 -4.5530072e-10 -197.92506 0 Loop time of 65.2897 on 1 procs for 2013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.9232054 -197.925059697 -197.925059697 Force two-norm initial, final = 0.506161 4.33242e-12 Force max component initial, final = 0.450805 2.34997e-12 Final line search alpha, max atom move = 1 2.34997e-12 Iterations, force evaluations = 2013 4024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.961 | 58.961 | 58.961 | 0.0 | 90.31 Neigh | 2.8828 | 2.8828 | 2.8828 | 0.0 | 4.42 Comm | 0.86098 | 0.86098 | 0.86098 | 0.0 | 1.32 Output | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.00 Modify | 0.0045869 | 0.0045869 | 0.0045869 | 0.0 | 0.01 Other | | 2.579 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 320 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550024 -197.98539 -197.98539 -19.538581 51.341476 1.8498843 -111.8071 -197.98539 0 550100 -197.98723 -197.98723 -4.3479816 -2.3681967 -1.6411406 -9.0346074 -197.98723 0 550200 -197.98733 -197.98733 -1.6090767 -1.9682375 -2.2859264 -0.5730661 -197.98733 0 550300 -197.98735 -197.98735 -0.69095713 -1.9062056 0.47050774 -0.63717354 -197.98735 0 550400 -197.98735 -197.98735 -0.1126918 0.58610282 -0.15437514 -0.76980308 -197.98735 0 550500 -197.98735 -197.98735 -0.10553 -0.19375088 -0.17837701 0.055537884 -197.98735 0 550600 -197.98735 -197.98735 -0.035519446 0.0027201885 -0.071793545 -0.037484981 -197.98735 0 550700 -197.98735 -197.98735 -0.19660438 -0.18071267 -0.1951636 -0.21393686 -197.98735 0 550800 -197.98735 -197.98735 -0.085999182 -0.12952675 -0.15037625 0.021905452 -197.98735 0 550900 -197.98735 -197.98735 -0.051401527 -0.098092206 -0.087332096 0.031219721 -197.98735 0 551000 -197.98735 -197.98735 -0.043335766 -0.076554117 -0.083470471 0.030017289 -197.98735 0 551100 -197.98735 -197.98735 -0.091250664 -0.11628917 -0.11618463 -0.041278192 -197.98735 0 551200 -197.98735 -197.98735 -0.028637271 -0.048508679 -0.048352602 0.010949467 -197.98735 0 551300 -197.98735 -197.98735 -0.010803597 -0.015213584 -0.015187152 -0.0020100563 -197.98735 0 551400 -197.98735 -197.98735 -0.004627725 -0.0081842881 -0.0081607291 0.0024618422 -197.98735 0 551500 -197.98735 -197.98735 0.0003140902 -0.00010754045 -0.00043143219 0.0014812432 -197.98735 0 551560 -197.98735 -197.98735 7.0712029e-05 -0.001552231 0.0043299712 -0.0025656041 -197.98735 0 Loop time of 50.1958 on 1 procs for 1536 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 = -197.985388169 -197.987353015 -197.987353015 Force two-norm initial, final = 0.509529 2.17655e-05 Force max component initial, final = 0.455925 1.76546e-05 Final line search alpha, max atom move = 1 1.76546e-05 Iterations, force evaluations = 1536 3071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.469 | 45.469 | 45.469 | 0.0 | 90.58 Neigh | 2.0693 | 2.0693 | 2.0693 | 0.0 | 4.12 Comm | 0.6778 | 0.6778 | 0.6778 | 0.0 | 1.35 Output | 0.02099 | 0.02099 | 0.02099 | 0.0 | 0.04 Modify | 0.023824 | 0.023824 | 0.023824 | 0.0 | 0.05 Other | | 1.935 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 264 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551560 -198.04613 -198.04613 -20.428636 45.562394 2.8556525 -109.70396 -198.04613 0 551600 -198.04771 -198.04771 13.841386 4.9172963 17.571229 19.035632 -198.04771 0 551700 -198.04795 -198.04795 -0.84322606 0.069961891 -1.4215149 -1.1781252 -198.04795 0 551800 -198.04801 -198.04801 -0.41242983 1.9685327 -0.71113498 -2.4946872 -198.04801 0 551900 -198.04802 -198.04802 -0.15963255 -0.22111634 0.08887647 -0.34665777 -198.04802 0 552000 -198.04803 -198.04803 0.31063172 0.087931569 -0.018883286 0.86284687 -198.04803 0 552100 -198.04803 -198.04803 0.10362618 0.17846439 0.16535452 -0.032940384 -198.04803 0 552200 -198.04803 -198.04803 0.075753947 0.14286916 0.15492466 -0.070531976 -198.04803 0 552300 -198.04803 -198.04803 -0.084807938 -0.14628765 -0.14007717 0.031941001 -198.04803 0 552400 -198.04803 -198.04803 -0.095784628 -0.16964185 -0.17586128 0.058149244 -198.04803 0 552500 -198.04803 -198.04803 -0.23112809 -0.19843849 -0.31292607 -0.1820197 -198.04803 0 552600 -198.04803 -198.04803 -0.052124931 -0.10511393 -0.10830753 0.057046676 -198.04803 0 552700 -198.04803 -198.04803 0.060013125 0.096603192 0.11944893 -0.036012747 -198.04803 0 552800 -198.04803 -198.04803 0.082168297 0.1562814 0.13427987 -0.044056373 -198.04803 0 552900 -198.04803 -198.04803 0.055210918 0.10325578 0.12136915 -0.058992182 -198.04803 0 553000 -198.04803 -198.04803 -0.0090659632 -0.006793788 -0.0078172278 -0.012586874 -198.04803 0 553100 -198.04803 -198.04803 -0.0060469359 0.00087818409 0.000262999 -0.019281991 -198.04803 0 553200 -198.04803 -198.04803 -0.00084543828 0.0009097029 0.00011334361 -0.0035593614 -198.04803 0 553300 -198.04803 -198.04803 0.025049175 0.018148613 0.024291416 0.032707497 -198.04803 0 553400 -198.04803 -198.04803 -0.0063883829 -0.012688616 -0.011181639 0.0047051066 -198.04803 0 553440 -198.04803 -198.04803 -4.4979328e-05 -4.4950864e-05 -4.3939905e-05 -4.6047216e-05 -198.04803 0 Loop time of 63.9735 on 1 procs for 1880 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.046131163 -198.048026058 -198.048026058 Force two-norm initial, final = 0.492047 5.76847e-07 Force max component initial, final = 0.447262 1.87778e-07 Final line search alpha, max atom move = 0.5 9.3889e-08 Iterations, force evaluations = 1880 3759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.528 | 57.528 | 57.528 | 0.0 | 89.92 Neigh | 2.6631 | 2.6631 | 2.6631 | 0.0 | 4.16 Comm | 1.0726 | 1.0726 | 1.0726 | 0.0 | 1.68 Output | 0.021243 | 0.021243 | 0.021243 | 0.0 | 0.03 Modify | 0.036896 | 0.036896 | 0.036896 | 0.0 | 0.06 Other | | 2.652 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 293 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553440 -198.10166 -198.10166 -17.858243 37.147541 6.7971686 -97.51944 -198.10166 0 553500 -198.10312 -198.10312 3.3632509 2.3318949 -4.1055234 11.863381 -198.10312 0 553600 -198.10319 -198.10319 1.6014914 -0.95235388 1.5803527 4.1764753 -198.10319 0 553700 -198.1032 -198.1032 -0.15924976 -0.21722377 -0.15930606 -0.10121945 -198.1032 0 553800 -198.1032 -198.1032 -0.59171249 -0.26682172 -0.96643337 -0.54188238 -198.1032 0 553900 -198.10321 -198.10321 -0.28582917 -0.11519319 -0.099551809 -0.6427425 -198.10321 0 554000 -198.10321 -198.10321 0.014225747 0.039904479 -0.050713285 0.053486048 -198.10321 0 554100 -198.10321 -198.10321 -0.31267385 -0.30572335 -0.3176177 -0.31468048 -198.10321 0 554200 -198.10321 -198.10321 -0.14651435 -0.16340715 0.1406355 -0.41677139 -198.10321 0 554300 -198.10321 -198.10321 -0.19676038 -0.19450822 -0.020821779 -0.37495115 -198.10321 0 554400 -198.10321 -198.10321 0.32256765 0.15430547 0.19111756 0.62227993 -198.10321 0 554500 -198.10321 -198.10321 -0.0050587861 0.010693467 -0.0023447987 -0.023525027 -198.10321 0 554600 -198.10321 -198.10321 -0.0025073486 -0.018485611 0.0012232474 0.0097403179 -198.10321 0 554700 -198.10321 -198.10321 0.0045614552 -0.010411319 0.0013384848 0.0227572 -198.10321 0 554800 -198.10321 -198.10321 0.00028963674 0.0010083427 0.0023364125 -0.002475845 -198.10321 0 554900 -198.10321 -198.10321 7.5198898e-05 6.4554485e-05 0.00015496519 6.0770154e-06 -198.10321 0 555000 -198.10321 -198.10321 -3.6051835e-05 -2.9373725e-05 6.3473273e-06 -8.5129107e-05 -198.10321 0 555100 -198.10321 -198.10321 -2.0360077e-06 -6.4168329e-06 -1.5919523e-06 1.9007621e-06 -198.10321 0 555199 -198.10321 -198.10321 -6.9833071e-10 -1.3507121e-09 1.0797675e-09 -1.8240475e-09 -198.10321 0 Loop time of 58.9609 on 1 procs for 1759 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.101655554 -198.103206824 -198.103206824 Force two-norm initial, final = 0.433378 1.56189e-10 Force max component initial, final = 0.397518 4.05095e-11 Final line search alpha, max atom move = 0.5 2.02547e-11 Iterations, force evaluations = 1759 3517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.76 | 53.76 | 53.76 | 0.0 | 91.18 Neigh | 1.9712 | 1.9712 | 1.9712 | 0.0 | 3.34 Comm | 0.94143 | 0.94143 | 0.94143 | 0.0 | 1.60 Output | 0.021144 | 0.021144 | 0.021144 | 0.0 | 0.04 Modify | 0.0046911 | 0.0046911 | 0.0046911 | 0.0 | 0.01 Other | | 2.262 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 220 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555199 -198.1478 -198.1478 -16.532602 24.533884 10.726099 -84.857788 -198.1478 0 555200 -198.14789 -198.14789 -9.1745943 -9.6634528 -1.393878 -16.466452 -198.14789 0 555300 -198.14888 -198.14888 -0.6511395 0.7490424 -0.12275871 -2.5797022 -198.14888 0 555400 -198.14889 -198.14889 0.21955255 1.6050644 0.261771 -1.2081777 -198.14889 0 555500 -198.1489 -198.1489 0.41889112 1.0461018 0.57049014 -0.35991854 -198.1489 0 555600 -198.1489 -198.1489 -0.07346046 -0.04223665 0.057849723 -0.23599445 -198.1489 0 555700 -198.1489 -198.1489 -0.11558529 -0.069314849 -0.034374664 -0.24306636 -198.1489 0 555800 -198.1489 -198.1489 0.23964997 0.13632558 0.20035003 0.3822743 -198.1489 0 555900 -198.1489 -198.1489 0.00051334331 0.019671919 0.02217255 -0.040304439 -198.1489 0 556000 -198.1489 -198.1489 -0.200793 -0.22558043 -0.19757662 -0.17922195 -198.1489 0 556100 -198.1489 -198.1489 0.00031498339 0.0021556938 0.0018629058 -0.0030736495 -198.1489 0 556200 -198.1489 -198.1489 3.2238563e-06 2.5306439e-05 -1.7610048e-05 1.975178e-06 -198.1489 0 556300 -198.1489 -198.1489 9.9254142e-09 2.6814962e-08 -4.6718196e-09 7.6330997e-09 -198.1489 0 556400 -198.1489 -198.1489 5.3523158e-09 -6.8714422e-09 2.2123469e-09 2.0716043e-08 -198.1489 0 556500 -198.1489 -198.1489 -4.366525e-09 3.1355694e-09 -3.0539855e-09 -1.3181159e-08 -198.1489 0 556600 -198.1489 -198.1489 -1.0892608e-09 -1.1999722e-09 -5.0586859e-10 -1.5619417e-09 -198.1489 0 556657 -198.1489 -198.1489 -8.8474703e-11 -3.6414912e-10 8.3252173e-10 -7.3379672e-10 -198.1489 0 Loop time of 49.0008 on 1 procs for 1458 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 = -198.147795838 -198.148901364 -198.148901364 Force two-norm initial, final = 0.368465 4.7913e-12 Force max component initial, final = 0.345876 3.39277e-12 Final line search alpha, max atom move = 1 3.39277e-12 Iterations, force evaluations = 1458 2916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.513 | 44.513 | 44.513 | 0.0 | 90.84 Neigh | 1.4973 | 1.4973 | 1.4973 | 0.0 | 3.06 Comm | 0.84519 | 0.84519 | 0.84519 | 0.0 | 1.72 Output | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.00 Modify | 0.056379 | 0.056379 | 0.056379 | 0.0 | 0.12 Other | | 2.088 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 192 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556657 -198.18104 -198.18104 -10.815465 9.6096716 15.527371 -57.583436 -198.18104 0 556700 -198.18154 -198.18154 1.4816694 1.4062003 3.2510955 -0.21228771 -198.18154 0 556800 -198.18158 -198.18158 1.8784765 0.78717404 2.5050127 2.3432427 -198.18158 0 556900 -198.1816 -198.1816 2.291461 2.2319698 2.8262067 1.8162063 -198.1816 0 557000 -198.1816 -198.1816 -0.17703502 -0.0062107367 -0.16691508 -0.35797924 -198.1816 0 557100 -198.1816 -198.1816 -0.044846883 -0.015451801 -0.024109522 -0.094979326 -198.1816 0 557200 -198.1816 -198.1816 -0.014676017 -0.00021046874 -0.0044087879 -0.039408794 -198.1816 0 557300 -198.1816 -198.1816 0.28104256 0.144202 0.22585405 0.47307163 -198.1816 0 557400 -198.1816 -198.1816 0.0059965205 -0.0065981604 0.024094102 0.00049362021 -198.1816 0 557500 -198.1816 -198.1816 -0.0051295124 -0.0091375469 -0.0026201444 -0.0036308461 -198.1816 0 557600 -198.1816 -198.1816 -0.0033389676 -0.010049198 -0.0052338712 0.0052661665 -198.1816 0 557700 -198.1816 -198.1816 0.00041985206 0.0035015717 -0.0066586383 0.0044166228 -198.1816 0 557800 -198.1816 -198.1816 0.0007725658 0.00022726696 0.00061973505 0.0014706954 -198.1816 0 557900 -198.1816 -198.1816 -0.00024068669 5.8644241e-05 9.5535928e-05 -0.00087624025 -198.1816 0 558000 -198.1816 -198.1816 3.5148911e-07 -4.2726344e-07 -4.1686032e-06 5.650334e-06 -198.1816 0 558100 -198.1816 -198.1816 4.4044301e-08 -1.6851144e-07 -6.8089595e-08 3.6873394e-07 -198.1816 0 558175 -198.1816 -198.1816 -2.0105378e-09 -5.5926917e-09 4.8115145e-09 -5.2504364e-09 -198.1816 0 Loop time of 51.4033 on 1 procs for 1518 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 = -198.181041642 -198.181602855 -198.181602855 Force two-norm initial, final = 0.250621 6.25058e-11 Force max component initial, final = 0.234671 2.27878e-11 Final line search alpha, max atom move = 1 2.27878e-11 Iterations, force evaluations = 1518 3035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.574 | 46.574 | 46.574 | 0.0 | 90.60 Neigh | 1.6648 | 1.6648 | 1.6648 | 0.0 | 3.24 Comm | 0.89039 | 0.89039 | 0.89039 | 0.0 | 1.73 Output | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.00 Modify | 0.023817 | 0.023817 | 0.023817 | 0.0 | 0.05 Other | | 2.25 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 252 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558175 -198.19888 -198.19888 -4.116261 -5.0587725 20.575601 -27.865611 -198.19888 0 558200 -198.19903 -198.19903 -1.9983722 -1.173396 -5.5001366 0.67841595 -198.19903 0 558300 -198.19904 -198.19904 0.019938375 0.20088659 -0.43277913 0.29170766 -198.19904 0 558400 -198.19905 -198.19905 -0.045140565 -0.12260344 -0.080615416 0.067797166 -198.19905 0 558500 -198.19905 -198.19905 0.053086266 0.037471782 0.076467179 0.045319836 -198.19905 0 558600 -198.19905 -198.19905 0.0018652336 -0.06373307 0.14553851 -0.076209734 -198.19905 0 558700 -198.19905 -198.19905 -0.008034469 0.0046327485 0.015265215 -0.04400137 -198.19905 0 558800 -198.19905 -198.19905 0.0052478972 0.0045908997 0.0062225926 0.0049301992 -198.19905 0 558900 -198.19905 -198.19905 5.8942758e-06 7.2452878e-06 3.9049417e-06 6.5325979e-06 -198.19905 0 559000 -198.19905 -198.19905 -1.2383284e-06 -5.1956695e-07 -2.4071371e-06 -7.8828099e-07 -198.19905 0 559100 -198.19905 -198.19905 4.9042467e-07 6.4355655e-07 4.0592764e-07 4.2178982e-07 -198.19905 0 559183 -198.19905 -198.19905 -2.4852992e-08 -1.8678497e-07 1.0705084e-08 1.0152091e-07 -198.19905 0 Loop time of 33.0906 on 1 procs for 1008 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 = -198.198883069 -198.199045591 -198.199045591 Force two-norm initial, final = 0.144931 8.77734e-10 Force max component initial, final = 0.113549 7.6112e-10 Final line search alpha, max atom move = 1 7.6112e-10 Iterations, force evaluations = 1008 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.871 | 30.871 | 30.871 | 0.0 | 93.29 Neigh | 0.39417 | 0.39417 | 0.39417 | 0.0 | 1.19 Comm | 0.57852 | 0.57852 | 0.57852 | 0.0 | 1.75 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.018516 | 0.018516 | 0.018516 | 0.0 | 0.06 Other | | 1.228 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 57 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 : 559183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559183 -198.2007 -198.2007 -1.8414417 -24.402662 24.242454 -5.3641167 -198.2007 0 559200 -198.20073 -198.20073 1.0975575 0.53126008 1.8575719 0.9038406 -198.20073 0 559300 -198.20073 -198.20073 0.20612266 0.30220257 0.31846067 -0.0022952675 -198.20073 0 559400 -198.20073 -198.20073 0.090489141 0.17106662 0.17549485 -0.075094052 -198.20073 0 559500 -198.20073 -198.20073 -0.020343291 -0.02656377 -0.0010033972 -0.033462706 -198.20073 0 559600 -198.20073 -198.20073 -0.10305346 -0.24226753 -0.25010222 0.18320937 -198.20073 0 559700 -198.20073 -198.20073 0.00099888547 0.00025283539 0.0016238533 0.0011199677 -198.20073 0 559744 -198.20073 -198.20073 -0.00047792677 -0.00067365775 -0.0037542742 0.0029941517 -198.20073 0 Loop time of 18.5211 on 1 procs for 561 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 = -198.200702912 -198.200728271 -198.200728271 Force two-norm initial, final = 0.14201 2.38014e-05 Force max component initial, final = 0.0994343 1.52951e-05 Final line search alpha, max atom move = 1 1.52951e-05 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.468 | 17.468 | 17.468 | 0.0 | 94.31 Neigh | 0.16561 | 0.16561 | 0.16561 | 0.0 | 0.89 Comm | 0.15424 | 0.15424 | 0.15424 | 0.0 | 0.83 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.00 Modify | 0.0012987 | 0.0012987 | 0.0012987 | 0.0 | 0.01 Other | | 0.7317 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 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 : 559744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559744 -198.18752 -198.18752 6.8347099 -35.756346 27.916741 28.343735 -198.18752 0 559800 -198.18766 -198.18766 0.57727098 1.0103158 0.22502423 0.49647287 -198.18766 0 559900 -198.18767 -198.18767 0.19910135 0.19916153 -0.24795729 0.64609981 -198.18767 0 560000 -198.18767 -198.18767 -0.30442768 -0.49779504 -0.49991041 0.084422423 -198.18767 0 560100 -198.18767 -198.18767 0.024494349 0.013279368 0.016162173 0.044041507 -198.18767 0 560200 -198.18767 -198.18767 0.17174106 0.039005995 0.056909767 0.41930743 -198.18767 0 560300 -198.18767 -198.18767 0.14870309 0.080438684 0.075729259 0.28994132 -198.18767 0 560400 -198.18768 -198.18768 0.1255831 0.069364388 0.075931615 0.2314533 -198.18768 0 560500 -198.18768 -198.18768 -0.00092748357 -0.00027153975 -0.0038747046 0.0013637937 -198.18768 0 560600 -198.18768 -198.18768 -0.000635495 -0.021651488 0.0091485945 0.010596409 -198.18768 0 560700 -198.18768 -198.18768 0.0020750862 -0.0009143623 -6.3811585e-06 0.0071460021 -198.18768 0 560800 -198.18768 -198.18768 -0.00036172932 -0.00032986924 -0.00044647762 -0.0003088411 -198.18768 0 560900 -198.18768 -198.18768 0.0014635549 0.0015897605 0.00093046178 0.0018704422 -198.18768 0 561000 -198.18768 -198.18768 0.0015477351 0.00082257662 0.0011779136 0.0026427152 -198.18768 0 561100 -198.18768 -198.18768 0.0055822427 0.0045652856 0.0054895919 0.0066918505 -198.18768 0 561200 -198.18768 -198.18768 0.00080085437 0.0013022085 -0.00020233461 0.0013026892 -198.18768 0 561239 -198.18768 -198.18768 -0.0007070079 -0.00047635599 0.0003685852 -0.0020132529 -198.18768 0 Loop time of 49.3078 on 1 procs for 1495 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 = -198.187522435 -198.187675101 -198.187675101 Force two-norm initial, final = 0.218898 1.38715e-05 Force max component initial, final = 0.145695 8.20259e-06 Final line search alpha, max atom move = 1 8.20259e-06 Iterations, force evaluations = 1495 2990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.491 | 45.491 | 45.491 | 0.0 | 92.26 Neigh | 0.67962 | 0.67962 | 0.67962 | 0.0 | 1.38 Comm | 0.94199 | 0.94199 | 0.94199 | 0.0 | 1.91 Output | 0.021081 | 0.021081 | 0.021081 | 0.0 | 0.04 Modify | 0.0036283 | 0.0036283 | 0.0036283 | 0.0 | 0.01 Other | | 2.171 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 561239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561239 -198.1622 -198.1622 5.5018762 -53.715768 28.856343 41.365053 -198.1622 0 561300 -198.16254 -198.16254 0.68793061 5.7284035 -3.2305828 -0.4340288 -198.16254 0 561400 -198.16256 -198.16256 0.38159594 0.3893516 0.42202759 0.33340863 -198.16256 0 561500 -198.16256 -198.16256 0.38175046 0.59906722 0.59757443 -0.051390259 -198.16256 0 561600 -198.16256 -198.16256 0.12964718 0.0099057452 0.13242825 0.24660754 -198.16256 0 561700 -198.16256 -198.16256 -0.1008396 -0.1697843 -0.22570568 0.092971193 -198.16256 0 561800 -198.16256 -198.16256 -0.07030474 -0.16392467 -0.13024463 0.08325508 -198.16256 0 561900 -198.16256 -198.16256 -0.050271525 -0.10641593 -0.1270725 0.082673853 -198.16256 0 562000 -198.16256 -198.16256 0.033511942 0.0018858205 0.024234074 0.07441593 -198.16256 0 562100 -198.16256 -198.16256 0.0013453746 0.0027134142 0.0013389642 -1.6254537e-05 -198.16256 0 562142 -198.16256 -198.16256 0.0012010498 -0.0017919301 0.0036859247 0.0017091548 -198.16256 0 Loop time of 30.1361 on 1 procs for 903 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 = -198.162195241 -198.162559771 -198.162559771 Force two-norm initial, final = 0.302471 2.10374e-05 Force max component initial, final = 0.218868 1.50162e-05 Final line search alpha, max atom move = 1 1.50162e-05 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.429 | 27.429 | 27.429 | 0.0 | 91.02 Neigh | 0.81103 | 0.81103 | 0.81103 | 0.0 | 2.69 Comm | 0.39892 | 0.39892 | 0.39892 | 0.0 | 1.32 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0020404 | 0.0020404 | 0.0020404 | 0.0 | 0.01 Other | | 1.494 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 84 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 562142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562142 -198.12829 -198.12829 11.44675 -58.333612 29.380003 63.293857 -198.12829 0 562200 -198.12891 -198.12891 -3.8773738 -8.743935 -3.120263 0.23207668 -198.12891 0 562300 -198.12894 -198.12894 -0.23811467 1.2220925 -0.12508229 -1.8113542 -198.12894 0 562400 -198.12894 -198.12894 0.20721655 0.21117766 0.058830737 0.35164124 -198.12894 0 562500 -198.12894 -198.12894 -0.0046644672 0.051673443 0.023875919 -0.089542764 -198.12894 0 562600 -198.12894 -198.12894 -0.11082377 -0.095815841 -0.099452893 -0.13720259 -198.12894 0 562700 -198.12894 -198.12894 -0.020980285 -0.03357586 -0.035964194 0.0065991991 -198.12894 0 562800 -198.12894 -198.12894 0.018246803 0.016244891 0.0062076536 0.032287865 -198.12894 0 562900 -198.12894 -198.12894 0.0062843318 0.0058456001 0.0052321322 0.0077752629 -198.12894 0 563000 -198.12894 -198.12894 -0.0024497197 -0.0085802 0.00073645387 0.0004945871 -198.12894 0 563100 -198.12894 -198.12894 -0.00020460753 -0.00060096587 9.3499399e-05 -0.00010635612 -198.12894 0 563200 -198.12894 -198.12894 -0.00013579507 -0.00010378007 -0.0001736099 -0.00012999525 -198.12894 0 563300 -198.12894 -198.12894 -6.3691193e-06 -2.4447305e-06 -1.0325697e-05 -6.3369308e-06 -198.12894 0 563330 -198.12894 -198.12894 -5.1293017e-07 -2.8343382e-07 -6.64879e-07 -5.9047767e-07 -198.12894 0 Loop time of 40.0993 on 1 procs for 1188 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 = -198.128285436 -198.128942466 -198.128942466 Force two-norm initial, final = 0.373946 4.76371e-09 Force max component initial, final = 0.257908 2.70892e-09 Final line search alpha, max atom move = 1 2.70892e-09 Iterations, force evaluations = 1188 2373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.905 | 36.905 | 36.905 | 0.0 | 92.03 Neigh | 0.99196 | 0.99196 | 0.99196 | 0.0 | 2.47 Comm | 0.66636 | 0.66636 | 0.66636 | 0.0 | 1.66 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.023175 | 0.023175 | 0.023175 | 0.0 | 0.06 Other | | 1.512 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 140 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 : 563330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563330 -198.09686 -198.09686 10.560035 -2.1322658 -24.044657 57.857027 -198.09686 0 563400 -198.09735 -198.09735 0.7830446 2.2432594 1.8150977 -1.7092233 -198.09735 0 563500 -198.09738 -198.09738 2.1734275 1.0787264 4.6472677 0.79428847 -198.09738 0 563600 -198.09738 -198.09738 0.050798077 0.073398172 0.036341961 0.042654098 -198.09738 0 563700 -198.09738 -198.09738 -0.062444552 -0.092706443 -0.052575334 -0.04205188 -198.09738 0 563800 -198.09738 -198.09738 0.0022615014 0.0012826734 -0.00039250598 0.0058943367 -198.09738 0 563900 -198.09738 -198.09738 0.00039115263 -0.0010448778 -0.00012925318 0.0023475889 -198.09738 0 564000 -198.09738 -198.09738 -0.0025257772 -0.0077429819 -0.0056124884 0.0057781388 -198.09738 0 564100 -198.09738 -198.09738 0.0011824158 0.00073312567 0.0016013909 0.0012127308 -198.09738 0 564200 -198.09738 -198.09738 0.0013784739 0.0010494049 0.0016068447 0.0014791722 -198.09738 0 564300 -198.09738 -198.09738 7.4512917e-05 0.00036299387 -4.5527961e-06 -0.00013490232 -198.09738 0 564400 -198.09738 -198.09738 -2.9467955e-08 -6.8340967e-05 2.0469077e-05 4.7783487e-05 -198.09738 0 564500 -198.09738 -198.09738 -1.9209978e-07 7.84908e-06 -5.8018138e-06 -2.6235655e-06 -198.09738 0 564600 -198.09738 -198.09738 -1.2561252e-07 -1.5268833e-05 7.6230843e-06 7.2689116e-06 -198.09738 0 564700 -198.09738 -198.09738 2.4066805e-06 2.8369432e-06 6.6119884e-06 -2.2288902e-06 -198.09738 0 564719 -198.09738 -198.09738 -1.6675559e-07 -6.914311e-07 2.5855527e-06 -2.3943884e-06 -198.09738 0 Loop time of 46.3253 on 1 procs for 1389 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 = -198.096857755 -198.097381386 -198.097381386 Force two-norm initial, final = 0.259676 1.47852e-08 Force max component initial, final = 0.235777 1.0539e-08 Final line search alpha, max atom move = 1 1.0539e-08 Iterations, force evaluations = 1389 2777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.187 | 42.187 | 42.187 | 0.0 | 91.07 Neigh | 1.3845 | 1.3845 | 1.3845 | 0.0 | 2.99 Comm | 0.58345 | 0.58345 | 0.58345 | 0.0 | 1.26 Output | 0.020901 | 0.020901 | 0.020901 | 0.0 | 0.05 Modify | 0.0029411 | 0.0029411 | 0.0029411 | 0.0 | 0.01 Other | | 2.147 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 148 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 : 564719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564719 -198.05414 -198.05414 12.950837 -61.897284 24.108618 76.641177 -198.05414 0 564800 -198.05504 -198.05504 3.6328815 2.3974024 9.6171134 -1.1158712 -198.05504 0 564900 -198.05511 -198.05511 -1.2078858 -1.5508996 -0.86614561 -1.2066122 -198.05511 0 565000 -198.05511 -198.05511 -0.1279105 -0.15484649 -0.14058113 -0.088303889 -198.05511 0 565100 -198.05511 -198.05511 -0.040467231 0.022430301 0.015589659 -0.15942165 -198.05511 0 565200 -198.05511 -198.05511 -0.0033290882 0.014837204 0.0172137 -0.042038168 -198.05511 0 565300 -198.05511 -198.05511 -0.026666531 0.043361379 -0.12624114 0.0028801659 -198.05511 0 565400 -198.05511 -198.05511 0.0018307284 -0.01400937 -0.0080488192 0.027550374 -198.05511 0 565500 -198.05511 -198.05511 0.0024260176 0.0023644126 0.0022866473 0.0026269929 -198.05511 0 565600 -198.05511 -198.05511 -0.0034588798 -0.010201601 -0.0004129608 0.00023792251 -198.05511 0 565700 -198.05511 -198.05511 0.00034020848 0.0010039719 -0.0011654794 0.001182133 -198.05511 0 565776 -198.05511 -198.05511 -3.2888061e-07 3.0276536e-06 -5.9942628e-06 1.9799674e-06 -198.05511 0 Loop time of 36.4334 on 1 procs for 1057 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.054139887 -198.055111846 -198.055111846 Force two-norm initial, final = 0.418103 1.11145e-06 Force max component initial, final = 0.312358 2.32128e-07 Final line search alpha, max atom move = 0.5 1.16064e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.519 | 32.519 | 32.519 | 0.0 | 89.26 Neigh | 1.7164 | 1.7164 | 1.7164 | 0.0 | 4.71 Comm | 0.77178 | 0.77178 | 0.77178 | 0.0 | 2.12 Output | 0.00041962 | 0.00041962 | 0.00041962 | 0.0 | 0.00 Modify | 0.039203 | 0.039203 | 0.039203 | 0.0 | 0.11 Other | | 1.386 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 202 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 565776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565776 -198.01187 -198.01187 14.534932 -59.169963 22.68367 80.091089 -198.01187 0 565800 -198.01273 -198.01273 3.4038889 21.618322 -6.6493453 -4.7573098 -198.01273 0 565900 -198.01284 -198.01284 -1.2297786 -0.67610348 -3.1428379 0.12960567 -198.01284 0 566000 -198.01285 -198.01285 -0.16734159 0.65157682 -0.078256878 -1.0753447 -198.01285 0 566100 -198.01286 -198.01286 0.87272999 1.4953784 -0.34350171 1.4663133 -198.01286 0 566200 -198.01286 -198.01286 0.074571886 0.092631648 0.08822233 0.042861679 -198.01286 0 566300 -198.01286 -198.01286 0.092371074 0.17918548 0.14952328 -0.05159554 -198.01286 0 566400 -198.01286 -198.01286 0.019641034 0.052592793 0.047953892 -0.041623583 -198.01286 0 566500 -198.01286 -198.01286 -0.016192392 -0.03258892 -0.0038238137 -0.012164443 -198.01286 0 566600 -198.01286 -198.01286 -0.01053893 -0.0070783483 0.020635516 -0.045173959 -198.01286 0 566700 -198.01286 -198.01286 0.0013560716 0.0043200458 0.0061749254 -0.0064267566 -198.01286 0 566800 -198.01286 -198.01286 0.00026902159 -0.0025554968 0.0049985469 -0.0016359853 -198.01286 0 566900 -198.01286 -198.01286 -0.020389016 -0.046864073 -0.00033062066 -0.013972353 -198.01286 0 567000 -198.01286 -198.01286 -0.00073202907 -7.0061152e-05 -0.0036602317 0.0015342056 -198.01286 0 567100 -198.01286 -198.01286 -0.0019103715 -0.0031514372 -0.00067279016 -0.0019068872 -198.01286 0 567200 -198.01286 -198.01286 -7.7061983e-06 -1.9896102e-05 -9.9816919e-06 6.7591995e-06 -198.01286 0 567300 -198.01286 -198.01286 -2.7398025e-08 2.2902642e-08 -5.0346802e-08 -5.4749915e-08 -198.01286 0 567359 -198.01286 -198.01286 -1.815812e-08 -7.7137069e-09 -4.1569718e-08 -5.1909357e-09 -198.01286 0 Loop time of 53.1792 on 1 procs for 1583 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 = -198.01186598 -198.012858862 -198.012858862 Force two-norm initial, final = 0.421048 1.78713e-10 Force max component initial, final = 0.32646 1.69438e-10 Final line search alpha, max atom move = 1 1.69438e-10 Iterations, force evaluations = 1583 3166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.503 | 48.503 | 48.503 | 0.0 | 91.21 Neigh | 1.6033 | 1.6033 | 1.6033 | 0.0 | 3.01 Comm | 0.86186 | 0.86186 | 0.86186 | 0.0 | 1.62 Output | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.00 Modify | 0.0036845 | 0.0036845 | 0.0036845 | 0.0 | 0.01 Other | | 2.207 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 178 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567359 -197.97284 -197.97284 12.535168 -54.763153 19.357385 73.011273 -197.97284 0 567400 -197.9736 -197.9736 2.9924981 5.894788 0.15985251 2.9228538 -197.9736 0 567500 -197.97366 -197.97366 -0.22674515 -0.56992623 -0.50257663 0.3922674 -197.97366 0 567600 -197.97366 -197.97366 0.14235339 0.30470103 0.053157827 0.06920131 -197.97366 0 567700 -197.97366 -197.97366 -0.1702431 -0.042814503 -0.12024948 -0.34766531 -197.97366 0 567800 -197.97366 -197.97366 -0.10161514 -0.20269682 -0.15640973 0.054261143 -197.97366 0 567900 -197.97366 -197.97366 -0.033221077 -0.0568224 -0.089025441 0.046184611 -197.97366 0 568000 -197.97366 -197.97366 0.0088275443 0.014850276 0.02401797 -0.012385613 -197.97366 0 568100 -197.97366 -197.97366 -0.00051813856 0.0084110939 -0.011067139 0.001101629 -197.97366 0 568200 -197.97366 -197.97366 0.0052391919 0.010690396 0.0038992624 0.0011279177 -197.97366 0 568300 -197.97366 -197.97366 0.0040076502 0.0061301484 0.0053646404 0.00052816182 -197.97366 0 568400 -197.97366 -197.97366 0.00056853009 0.00049431625 0.0011201491 9.1124937e-05 -197.97366 0 568437 -197.97366 -197.97366 0.0014362153 0.0015831136 0.00092692353 0.0017986088 -197.97366 0 Loop time of 36.4286 on 1 procs for 1078 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 = -197.972840258 -197.9736646 -197.9736646 Force two-norm initial, final = 0.384822 1.279e-05 Force max component initial, final = 0.297644 7.33137e-06 Final line search alpha, max atom move = 1 7.33137e-06 Iterations, force evaluations = 1078 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.995 | 32.995 | 32.995 | 0.0 | 90.58 Neigh | 1.2705 | 1.2705 | 1.2705 | 0.0 | 3.49 Comm | 0.62052 | 0.62052 | 0.62052 | 0.0 | 1.70 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.039975 | 0.039975 | 0.039975 | 0.0 | 0.11 Other | | 1.502 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 150 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 : 568437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568437 -197.93945 -197.93945 13.457627 -43.499312 17.412349 66.459843 -197.93945 0 568500 -197.94005 -197.94005 0.91731396 -0.14697537 1.300568 1.5983493 -197.94005 0 568600 -197.94007 -197.94007 1.3466507 1.6830847 -0.17194759 2.528815 -197.94007 0 568700 -197.94008 -197.94008 0.17263786 0.31616929 -0.1918662 0.39361048 -197.94008 0 568800 -197.94008 -197.94008 0.12655596 0.073853953 0.14543574 0.16037819 -197.94008 0 568900 -197.94008 -197.94008 0.12094706 0.04545221 0.074824138 0.24256485 -197.94008 0 569000 -197.94008 -197.94008 0.11000819 0.047252005 0.086297143 0.19647542 -197.94008 0 569100 -197.94008 -197.94008 0.11922767 0.087515915 0.079207957 0.19095913 -197.94008 0 569200 -197.94008 -197.94008 -0.010603112 -0.0030366868 -0.0026388351 -0.026133813 -197.94008 0 569300 -197.94008 -197.94008 0.014408325 0.0079963151 0.02342764 0.01180102 -197.94008 0 569400 -197.94008 -197.94008 0.0043955551 0.0069632753 0.0034596364 0.0027637536 -197.94008 0 569500 -197.94008 -197.94008 1.4529214e-06 1.3413276e-06 1.5568368e-06 1.4605998e-06 -197.94008 0 569600 -197.94008 -197.94008 -3.0395422e-09 1.5044988e-08 -1.4916732e-08 -9.2468823e-09 -197.94008 0 569700 -197.94008 -197.94008 -3.9876758e-09 -3.6422112e-09 -9.4618791e-10 -7.3746282e-09 -197.94008 0 569800 -197.94008 -197.94008 -2.1523634e-09 -8.0451721e-09 7.6179305e-10 8.2628882e-10 -197.94008 0 569861 -197.94008 -197.94008 -1.0911645e-08 8.4354918e-10 -1.8341417e-08 -1.5237067e-08 -197.94008 0 Loop time of 44.9122 on 1 procs for 1424 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 = -197.939452242 -197.940076847 -197.940076847 Force two-norm initial, final = 0.335392 9.74578e-11 Force max component initial, final = 0.270971 7.47825e-11 Final line search alpha, max atom move = 1 7.47825e-11 Iterations, force evaluations = 1424 2847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.469 | 41.469 | 41.469 | 0.0 | 92.33 Neigh | 1.0122 | 1.0122 | 1.0122 | 0.0 | 2.25 Comm | 0.82882 | 0.82882 | 0.82882 | 0.0 | 1.85 Output | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.00 Modify | 0.019408 | 0.019408 | 0.019408 | 0.0 | 0.04 Other | | 1.582 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 108 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569861 -197.9136 -197.9136 8.8772804 -35.390902 12.076935 49.945809 -197.9136 0 569900 -197.91395 -197.91395 -0.034730651 0.81076431 0.58447129 -1.4994276 -197.91395 0 570000 -197.91397 -197.91397 -0.75769112 -0.8080328 -1.5678764 0.10283581 -197.91397 0 570100 -197.91397 -197.91397 -0.064879995 -0.1063659 -0.096665359 0.0083912708 -197.91397 0 570200 -197.91397 -197.91397 -0.091756894 -0.19360389 -0.173213 0.091546206 -197.91397 0 570300 -197.91397 -197.91397 0.062602991 0.11494551 0.10494171 -0.032078247 -197.91397 0 570400 -197.91397 -197.91397 0.062062801 0.12346864 0.094174292 -0.031454532 -197.91397 0 570500 -197.91397 -197.91397 0.051947542 0.10901917 0.098256653 -0.051433201 -197.91397 0 570600 -197.91397 -197.91397 -0.14702144 -0.21218456 -0.13777915 -0.091100614 -197.91397 0 570700 -197.91397 -197.91397 0.03114513 0.035909041 0.042656139 0.014870211 -197.91397 0 570800 -197.91397 -197.91397 0.00013021662 0.00036157312 0.00016690648 -0.00013782975 -197.91397 0 570900 -197.91397 -197.91397 0.00011118242 -0.00024270646 1.1248064e-05 0.00056500565 -197.91397 0 570923 -197.91397 -197.91397 -1.852492e-07 -2.9308762e-06 1.0667227e-05 -8.2920987e-06 -197.91397 0 Loop time of 33.4248 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.913601226 -197.913970746 -197.913970746 Force two-norm initial, final = 0.257413 7.03138e-07 Force max component initial, final = 0.203666 1.61755e-07 Final line search alpha, max atom move = 0.5 8.08777e-08 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.653 | 30.653 | 30.653 | 0.0 | 91.71 Neigh | 0.65943 | 0.65943 | 0.65943 | 0.0 | 1.97 Comm | 0.7993 | 0.7993 | 0.7993 | 0.0 | 2.39 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.022748 | 0.022748 | 0.022748 | 0.0 | 0.07 Other | | 1.29 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 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 : 570923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570923 -197.89647 -197.89647 6.15114 -22.476852 7.8399978 33.090274 -197.89647 0 571000 -197.89663 -197.89663 -0.3031282 -0.36307315 -0.65746005 0.1111486 -197.89663 0 571100 -197.89663 -197.89663 0.73571334 0.62958863 1.5389094 0.038642032 -197.89663 0 571200 -197.89663 -197.89663 0.11228024 0.023150311 0.097859788 0.21583062 -197.89663 0 571300 -197.89663 -197.89663 0.0099319767 0.010271125 0.05775384 -0.038229035 -197.89663 0 571400 -197.89663 -197.89663 0.050048301 0.074292798 -0.077826607 0.15367871 -197.89663 0 571500 -197.89663 -197.89663 0.0077772301 0.012946265 0.017726921 -0.0073414961 -197.89663 0 571600 -197.89663 -197.89663 0.00063163366 0.00081421647 0.00077973667 0.00030094784 -197.89663 0 571700 -197.89663 -197.89663 8.7559245e-07 1.0952705e-06 1.3321856e-06 1.9932124e-07 -197.89663 0 571800 -197.89663 -197.89663 6.6767826e-07 4.5088995e-07 6.1841822e-07 9.3372661e-07 -197.89663 0 571900 -197.89663 -197.89663 5.6045496e-07 5.9200301e-07 5.775354e-07 5.1182646e-07 -197.89663 0 572000 -197.89663 -197.89663 -1.6783869e-08 -1.3451047e-08 -2.1532479e-08 -1.5368079e-08 -197.89663 0 572014 -197.89663 -197.89663 -1.5130591e-09 -5.0220876e-09 1.9051244e-09 -1.4222141e-09 -197.89663 0 Loop time of 34.3361 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.896469891 -197.896632541 -197.896632541 Force two-norm initial, final = 0.168274 5.90155e-11 Force max component initial, final = 0.134946 2.04841e-11 Final line search alpha, max atom move = 1 2.04841e-11 Iterations, force evaluations = 1091 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.249 | 32.249 | 32.249 | 0.0 | 93.92 Neigh | 0.41781 | 0.41781 | 0.41781 | 0.0 | 1.22 Comm | 0.54307 | 0.54307 | 0.54307 | 0.0 | 1.58 Output | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.00 Modify | 0.0023708 | 0.0023708 | 0.0023708 | 0.0 | 0.01 Other | | 1.124 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 572014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572014 -197.88889 -197.88889 3.3633712 -10.00129 4.1976514 15.893753 -197.88889 0 572100 -197.88893 -197.88893 -0.20592717 0.30428213 0.90260669 -1.8246703 -197.88893 0 572200 -197.88893 -197.88893 -0.069784362 -0.068476348 -0.026696806 -0.11417993 -197.88893 0 572300 -197.88893 -197.88893 -0.097320566 -0.029444167 -0.044768044 -0.21774949 -197.88893 0 572400 -197.88893 -197.88893 0.060565886 0.047088074 0.050279654 0.08432993 -197.88893 0 572500 -197.88893 -197.88893 -0.0046742052 -0.0014324366 -0.0084594086 -0.0041307705 -197.88893 0 572600 -197.88893 -197.88893 0.00035077724 0.011742287 0.0029572359 -0.013647191 -197.88893 0 572700 -197.88893 -197.88893 -0.0012788312 0.0016788829 0.0022317121 -0.0077470887 -197.88893 0 572742 -197.88893 -197.88893 -0.0042814646 -0.005081949 -0.0033532749 -0.0044091698 -197.88893 0 Loop time of 22.8686 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.888889745 -197.888926796 -197.888926796 Force two-norm initial, final = 0.0794312 3.49013e-05 Force max component initial, final = 0.0648205 2.07277e-05 Final line search alpha, max atom move = 1 2.07277e-05 Iterations, force evaluations = 728 1455 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.42 | 21.42 | 21.42 | 0.0 | 93.67 Neigh | 0.33205 | 0.33205 | 0.33205 | 0.0 | 1.45 Comm | 0.31491 | 0.31491 | 0.31491 | 0.0 | 1.38 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.01 Other | | 0.7993 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 41 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572742 -197.89123 -197.89123 0.6895044 3.9673201 0.68676619 -2.585573 -197.89123 0 572800 -197.89124 -197.89124 -0.1985535 -0.091404545 -0.45609444 -0.048161526 -197.89124 0 572900 -197.89124 -197.89124 -0.0028211725 0.041475383 0.038348195 -0.088287095 -197.89124 0 573000 -197.89124 -197.89124 -0.12277328 -0.059083269 -0.070891364 -0.23834521 -197.89124 0 573100 -197.89124 -197.89124 0.027723772 0.043564089 0.039614458 -7.2321701e-06 -197.89124 0 573200 -197.89124 -197.89124 0.17066336 0.10605982 0.11296562 0.29296464 -197.89124 0 573300 -197.89124 -197.89124 0.15313072 0.089714175 0.099956926 0.26972107 -197.89124 0 573400 -197.89124 -197.89124 0.10400115 0.064474605 0.071189102 0.17633975 -197.89124 0 573500 -197.89124 -197.89124 -0.032018343 -0.044724767 -0.01366064 -0.037669622 -197.89124 0 573600 -197.89124 -197.89124 -0.00029947361 0.0025113201 -0.00035201267 -0.0030577283 -197.89124 0 573700 -197.89124 -197.89124 -2.1365533e-05 -0.00017922723 -9.9342527e-05 0.00021447315 -197.89124 0 573800 -197.89124 -197.89124 1.1807843e-07 -3.4310584e-08 2.2934791e-07 1.5919797e-07 -197.89124 0 573900 -197.89124 -197.89124 9.918651e-09 1.8194274e-08 8.3705428e-09 3.1911362e-09 -197.89124 0 574000 -197.89124 -197.89124 -2.2289049e-09 -4.357406e-09 -3.6105698e-09 1.2812613e-09 -197.89124 0 574100 -197.89124 -197.89124 6.4386778e-10 -3.3643788e-11 8.5945021e-10 1.1057969e-09 -197.89124 0 574144 -197.89124 -197.89124 1.2560963e-10 3.0884428e-10 -3.3057201e-10 3.9855661e-10 -197.89124 0 Loop time of 43.3333 on 1 procs for 1402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.891233354 -197.891239448 -197.891239448 Force two-norm initial, final = 0.0201706 2.53522e-12 Force max component initial, final = 0.0161807 1.62554e-12 Final line search alpha, max atom move = 1 1.62554e-12 Iterations, force evaluations = 1402 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.917 | 40.917 | 40.917 | 0.0 | 94.42 Neigh | 0.011536 | 0.011536 | 0.011536 | 0.0 | 0.03 Comm | 0.74423 | 0.74423 | 0.74423 | 0.0 | 1.72 Output | 0.00060916 | 0.00060916 | 0.00060916 | 0.0 | 0.00 Modify | 0.023539 | 0.023539 | 0.023539 | 0.0 | 0.05 Other | | 1.636 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574144 -197.90341 -197.90341 -4.9665198 13.366874 -4.8122055 -23.454228 -197.90341 0 574200 -197.90348 -197.90348 0.7177654 1.3835677 -0.33248936 1.1022179 -197.90348 0 574300 -197.90349 -197.90349 0.18078235 -0.14368499 0.55208461 0.13394743 -197.90349 0 574400 -197.90349 -197.90349 -0.050094825 -0.39055238 -0.092272001 0.33253991 -197.90349 0 574500 -197.90349 -197.90349 0.025081474 -0.008416286 0.05033772 0.033322987 -197.90349 0 574600 -197.90349 -197.90349 -0.14813252 -0.075804835 -0.074646856 -0.29394588 -197.90349 0 574700 -197.90349 -197.90349 -0.083180983 -0.061224661 -0.044209441 -0.14410885 -197.90349 0 574800 -197.90349 -197.90349 -0.056881332 -0.034088474 -0.032616398 -0.10393912 -197.90349 0 574900 -197.90349 -197.90349 -0.0039406912 -0.0069382446 -0.015980329 0.011096499 -197.90349 0 575000 -197.90349 -197.90349 0.01061393 0.00032371969 0.0080523289 0.02346574 -197.90349 0 575100 -197.90349 -197.90349 -3.5468647e-05 0.00026505622 0.001334101 -0.0017055632 -197.90349 0 575200 -197.90349 -197.90349 -0.00034206953 -0.00032729694 -0.0003775905 -0.00032132116 -197.90349 0 575300 -197.90349 -197.90349 0.00045026128 0.00079515174 0.00041737587 0.00013825622 -197.90349 0 575400 -197.90349 -197.90349 0.00090196349 0.0019387927 0.0014401267 -0.00067302897 -197.90349 0 575500 -197.90349 -197.90349 0.0011102421 0.0011242216 0.00092508542 0.0012814194 -197.90349 0 575600 -197.90349 -197.90349 0.00064218714 0.0018343133 -0.00068972797 0.00078197605 -197.90349 0 575700 -197.90349 -197.90349 0.00022697175 0.00032791563 0.00031301669 3.9982925e-05 -197.90349 0 575800 -197.90349 -197.90349 0.00017313857 -6.0340839e-05 0.00025486216 0.00032489438 -197.90349 0 575900 -197.90349 -197.90349 0.00011962941 0.00047896903 -0.00023062078 0.00011053998 -197.90349 0 575965 -197.90349 -197.90349 2.0837623e-10 2.8134784e-06 -3.0535124e-06 2.4065914e-07 -197.90349 0 Loop time of 56.7445 on 1 procs for 1821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.903407316 -197.903489195 -197.903489195 Force two-norm initial, final = 0.113306 1.03491e-07 Force max component initial, final = 0.0956585 2.09869e-08 Final line search alpha, max atom move = 0.5 1.04934e-08 Iterations, force evaluations = 1821 3641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.096 | 53.096 | 53.096 | 0.0 | 93.57 Neigh | 0.63115 | 0.63115 | 0.63115 | 0.0 | 1.11 Comm | 0.88371 | 0.88371 | 0.88371 | 0.0 | 1.56 Output | 0.00077176 | 0.00077176 | 0.00077176 | 0.0 | 0.00 Modify | 0.0040123 | 0.0040123 | 0.0040123 | 0.0 | 0.01 Other | | 2.129 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 575965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575965 -197.92481 -197.92481 -7.294205 27.907599 -9.2474735 -40.54274 -197.92481 0 576000 -197.92503 -197.92503 0.93068966 -2.5320635 4.3251399 0.99899257 -197.92503 0 576100 -197.92505 -197.92505 -0.55714026 -0.4702668 -0.16817781 -1.0329762 -197.92505 0 576200 -197.92505 -197.92505 -0.33127191 -0.073695162 -0.76046612 -0.15965445 -197.92505 0 576300 -197.92505 -197.92505 -0.095845166 -0.018072679 -0.0062451203 -0.2632177 -197.92505 0 576400 -197.92505 -197.92505 -0.084669081 -0.039897622 -0.02033929 -0.19377033 -197.92505 0 576500 -197.92505 -197.92505 -0.090838984 -0.035339452 -0.052030712 -0.18514679 -197.92505 0 576600 -197.92505 -197.92505 -0.073822345 -0.03610545 -0.052198981 -0.1331626 -197.92505 0 576700 -197.92505 -197.92505 -0.0061335501 -0.0061807078 -0.007437617 -0.0047823254 -197.92505 0 576800 -197.92505 -197.92505 -0.021637812 -0.027273518 -0.024100201 -0.013539717 -197.92505 0 576900 -197.92505 -197.92505 -0.0032338773 0.0062477644 0.0015873621 -0.017536758 -197.92505 0 577000 -197.92505 -197.92505 0.0042771037 -0.0064936591 -0.014761871 0.034086841 -197.92505 0 577100 -197.92505 -197.92505 -0.00040904502 0.00078160095 -5.5369296e-05 -0.0019533667 -197.92505 0 577200 -197.92505 -197.92505 0.00038843335 0.0022920729 5.353627e-05 -0.0011803091 -197.92505 0 577290 -197.92505 -197.92505 0.00079027894 0.00082417127 7.3776182e-06 0.0015392879 -197.92505 0 Loop time of 41.6163 on 1 procs for 1325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.924810888 -197.925054145 -197.925054145 Force two-norm initial, final = 0.206622 8.56187e-06 Force max component initial, final = 0.165345 6.27811e-06 Final line search alpha, max atom move = 1 6.27811e-06 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.997 | 38.997 | 38.997 | 0.0 | 93.71 Neigh | 0.4541 | 0.4541 | 0.4541 | 0.0 | 1.09 Comm | 0.56929 | 0.56929 | 0.56929 | 0.0 | 1.37 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.0032053 | 0.0032053 | 0.0032053 | 0.0 | 0.01 Other | | 1.592 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 577290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577290 -197.95442 -197.95442 -10.485507 37.973032 -13.547511 -55.882042 -197.95442 0 577300 -197.95474 -197.95474 -8.6917357 1.3919134 -16.31404 -11.15308 -197.95474 0 577400 -197.95488 -197.95488 1.1276312 1.1180383 1.8432002 0.421655 -197.95488 0 577500 -197.95489 -197.95489 0.22361437 0.42037624 -0.36741734 0.61788421 -197.95489 0 577600 -197.95489 -197.95489 0.09336042 0.13728669 0.12135322 0.02144134 -197.95489 0 577700 -197.95489 -197.95489 0.0464142 0.050788631 0.046177863 0.042276106 -197.95489 0 577800 -197.95489 -197.95489 -0.040850348 -0.1042901 -0.075689592 0.057428644 -197.95489 0 577900 -197.95489 -197.95489 -0.051068572 -0.11994768 -0.10024579 0.066987753 -197.95489 0 578000 -197.95489 -197.95489 0.032090524 0.073334847 0.028203492 -0.0052667678 -197.95489 0 578100 -197.95489 -197.95489 0.089802697 0.091419401 0.11216134 0.065827354 -197.95489 0 578200 -197.95489 -197.95489 -0.004360451 -0.023748374 -0.0014197244 0.012086745 -197.95489 0 578300 -197.95489 -197.95489 0.0029593339 0.0033480444 0.0032005348 0.0023294224 -197.95489 0 578400 -197.95489 -197.95489 -1.1756863e-06 -3.6087421e-06 -1.0210197e-05 1.029188e-05 -197.95489 0 578426 -197.95489 -197.95489 -7.0126573e-08 -1.3410063e-06 -2.1767037e-06 3.3073303e-06 -197.95489 0 Loop time of 35.9654 on 1 procs for 1136 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.954422261 -197.954886533 -197.954886533 Force two-norm initial, final = 0.284279 4.31994e-08 Force max component initial, final = 0.227887 1.34885e-08 Final line search alpha, max atom move = 1 1.34885e-08 Iterations, force evaluations = 1136 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.438 | 33.438 | 33.438 | 0.0 | 92.97 Neigh | 0.6862 | 0.6862 | 0.6862 | 0.0 | 1.91 Comm | 0.58966 | 0.58966 | 0.58966 | 0.0 | 1.64 Output | 0.020876 | 0.020876 | 0.020876 | 0.0 | 0.06 Modify | 0.02288 | 0.02288 | 0.02288 | 0.0 | 0.06 Other | | 1.208 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578426 -197.99069 -197.99069 -13.855943 47.048149 -18.251096 -70.364883 -197.99069 0 578500 -197.99136 -197.99136 -2.1470212 -0.59417366 -1.3664303 -4.4804597 -197.99136 0 578600 -197.9914 -197.9914 -0.41179557 -0.42089912 -0.90403079 0.089543201 -197.9914 0 578700 -197.99141 -197.99141 -0.068904167 -0.56074163 -0.23773544 0.59176457 -197.99141 0 578800 -197.99141 -197.99141 -0.044780824 -0.020270619 -0.027070617 -0.087001236 -197.99141 0 578900 -197.99141 -197.99141 -0.10804455 -0.15912946 -0.074082912 -0.090921276 -197.99141 0 579000 -197.99141 -197.99141 -0.052658742 -0.13285034 -0.11756233 0.092436446 -197.99141 0 579100 -197.99141 -197.99141 -0.084231051 -0.17104146 -0.17355394 0.091902248 -197.99141 0 579200 -197.99141 -197.99141 -0.027479847 -0.088217717 -0.00091488439 0.0066930612 -197.99141 0 579300 -197.99141 -197.99141 -0.016061379 -0.025083059 -0.016480906 -0.0066201714 -197.99141 0 579400 -197.99141 -197.99141 0.0040778401 0.0064343913 0.0074035047 -0.0016043757 -197.99141 0 579500 -197.99141 -197.99141 -0.002906326 -0.0031735023 0.004932131 -0.010477607 -197.99141 0 579600 -197.99141 -197.99141 0.0060670638 0.0015630041 0.0062404516 0.010397736 -197.99141 0 579628 -197.99141 -197.99141 -6.3311074e-06 7.3814877e-05 -0.0001177686 2.4960403e-05 -197.99141 0 Loop time of 39.6495 on 1 procs for 1202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.990693565 -197.991409118 -197.991409118 Force two-norm initial, final = 0.356968 9.041e-07 Force max component initial, final = 0.286917 4.80205e-07 Final line search alpha, max atom move = 1 4.80205e-07 Iterations, force evaluations = 1202 2403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.554 | 35.554 | 35.554 | 0.0 | 89.67 Neigh | 2.0916 | 2.0916 | 2.0916 | 0.0 | 5.28 Comm | 0.58386 | 0.58386 | 0.58386 | 0.0 | 1.47 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.023026 | 0.023026 | 0.023026 | 0.0 | 0.06 Other | | 1.396 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 264 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 579628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579628 -198.03153 -198.03153 -13.932445 53.211517 -20.326118 -74.682736 -198.03153 0 579700 -198.03236 -198.03236 -0.72740217 -2.2953417 -3.8997063 4.0128415 -198.03236 0 579800 -198.0324 -198.0324 2.1519755 2.4167824 1.1459623 2.8931818 -198.0324 0 579900 -198.03241 -198.03241 -0.26304217 -0.37864136 -0.55496746 0.14448231 -198.03241 0 580000 -198.03241 -198.03241 0.16598482 0.1182474 0.15714203 0.22256504 -198.03241 0 580100 -198.03241 -198.03241 0.12569013 0.21725193 0.19011579 -0.030297321 -198.03241 0 580200 -198.03241 -198.03241 0.091436543 0.16781369 0.16988892 -0.063392981 -198.03241 0 580300 -198.03241 -198.03241 0.03453294 0.092402565 0.091634819 -0.080438563 -198.03241 0 580400 -198.03241 -198.03241 0.11382812 -0.059372606 0.076959279 0.32389768 -198.03241 0 580500 -198.03241 -198.03241 -0.15589711 -0.14630354 -0.21927529 -0.10211252 -198.03241 0 580600 -198.03241 -198.03241 -7.9537571e-06 0.0029428973 -0.0092926509 0.0063258923 -198.03241 0 580700 -198.03241 -198.03241 -8.2254935e-05 -0.0029001297 0.0041294971 -0.0014761322 -198.03241 0 580800 -198.03241 -198.03241 -1.6570506e-06 -2.6981705e-06 -2.1104998e-06 -1.6248169e-07 -198.03241 0 580900 -198.03241 -198.03241 1.4935357e-06 1.6456356e-06 4.280516e-10 2.8345434e-06 -198.03241 0 581000 -198.03241 -198.03241 -6.9185509e-08 5.6289939e-07 -3.3296732e-07 -4.3748859e-07 -198.03241 0 581006 -198.03241 -198.03241 1.2903699e-10 1.9561722e-07 1.1255123e-07 -3.0778134e-07 -198.03241 0 Loop time of 44.9922 on 1 procs for 1378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.031528779 -198.032414713 -198.032414713 Force two-norm initial, final = 0.387409 3.51704e-09 Force max component initial, final = 0.304482 1.255e-09 Final line search alpha, max atom move = 1 1.255e-09 Iterations, force evaluations = 1378 2755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.029 | 40.029 | 40.029 | 0.0 | 88.97 Neigh | 2.2704 | 2.2704 | 2.2704 | 0.0 | 5.05 Comm | 0.89274 | 0.89274 | 0.89274 | 0.0 | 1.98 Output | 0.041409 | 0.041409 | 0.041409 | 0.0 | 0.09 Modify | 0.0029929 | 0.0029929 | 0.0029929 | 0.0 | 0.01 Other | | 1.755 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 244 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581006 -198.07419 -198.07419 -15.403125 55.348022 -22.921746 -78.63565 -198.07419 0 581100 -198.07511 -198.07511 -2.6224933 1.1781387 -6.1238485 -2.9217702 -198.07511 0 581200 -198.07515 -198.07515 2.6538858 4.4480083 3.3628702 0.15077905 -198.07515 0 581300 -198.07516 -198.07516 -0.22915066 -0.50557598 0.3955997 -0.57747572 -198.07516 0 581400 -198.07516 -198.07516 0.19139859 0.092707181 0.0860262 0.3954624 -198.07516 0 581500 -198.07516 -198.07516 0.0030771527 -0.03535242 0.034122576 0.010461303 -198.07516 0 581600 -198.07516 -198.07516 -0.086820114 -0.17728589 -0.16318267 0.080008228 -198.07516 0 581700 -198.07516 -198.07516 -0.01381551 -0.019479452 -0.020256534 -0.001710545 -198.07516 0 581800 -198.07516 -198.07516 -0.003901968 0.034961684 -0.01508324 -0.031584348 -198.07516 0 581900 -198.07516 -198.07516 -0.00035494359 0.00093943888 0.00066743191 -0.0026717016 -198.07516 0 582000 -198.07516 -198.07516 0.0074068697 0.0032374267 0.0054267418 0.013556441 -198.07516 0 582100 -198.07516 -198.07516 -7.3483536e-06 4.6316892e-05 -6.2351916e-05 -6.0100364e-06 -198.07516 0 582200 -198.07516 -198.07516 5.1383575e-09 -4.1647714e-08 1.4299041e-08 4.2763746e-08 -198.07516 0 582262 -198.07516 -198.07516 1.1735313e-09 1.885407e-09 -2.4436913e-09 4.0788782e-09 -198.07516 0 Loop time of 40.7596 on 1 procs for 1256 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.074185605 -198.075163205 -198.075163205 Force two-norm initial, final = 0.407584 2.97771e-11 Force max component initial, final = 0.320553 1.66298e-11 Final line search alpha, max atom move = 1 1.66298e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.988 | 36.988 | 36.988 | 0.0 | 90.75 Neigh | 1.6156 | 1.6156 | 1.6156 | 0.0 | 3.96 Comm | 0.5969 | 0.5969 | 0.5969 | 0.0 | 1.46 Output | 0.020909 | 0.020909 | 0.020909 | 0.0 | 0.05 Modify | 0.0027978 | 0.0027978 | 0.0027978 | 0.0 | 0.01 Other | | 1.536 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 190 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582262 -198.11537 -198.11537 -11.497585 58.518992 -23.121758 -69.889987 -198.11537 0 582300 -198.11619 -198.11619 2.6903654 -3.992069 7.8184177 4.2447475 -198.11619 0 582400 -198.11625 -198.11625 0.33400121 0.43858065 0.30737333 0.25604965 -198.11625 0 582500 -198.11626 -198.11626 0.0022972718 -0.11879186 -0.09092469 0.21660836 -198.11626 0 582600 -198.11626 -198.11626 -0.095271089 -0.22531719 -0.16616389 0.10566781 -198.11626 0 582700 -198.11626 -198.11626 0.14835761 0.063157563 0.048508959 0.33340632 -198.11626 0 582800 -198.11626 -198.11626 -0.070598182 0.089487166 0.06412177 -0.36540348 -198.11626 0 582900 -198.11626 -198.11626 -0.015969289 -0.0040083633 -0.0046605071 -0.039238996 -198.11626 0 583000 -198.11626 -198.11626 -0.0036759739 -0.0038146624 -0.0017397242 -0.0054735351 -198.11626 0 583100 -198.11626 -198.11626 -1.6104783e-05 -0.00098112658 -0.00073262222 0.0016654344 -198.11626 0 583200 -198.11626 -198.11626 -0.0034044458 -0.0049893631 -0.0026135627 -0.0026104114 -198.11626 0 583300 -198.11626 -198.11626 -2.5496635e-05 0.00026652989 0.00038859925 -0.00073161904 -198.11626 0 583400 -198.11626 -198.11626 1.2023265e-07 -3.1810296e-06 -4.7830024e-06 8.32473e-06 -198.11626 0 583500 -198.11626 -198.11626 4.8324933e-09 5.1181414e-09 5.2763087e-09 4.1030298e-09 -198.11626 0 583569 -198.11626 -198.11626 -2.599141e-10 1.5983441e-10 1.9706051e-10 -1.1366372e-09 -198.11626 0 Loop time of 41.3923 on 1 procs for 1307 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.11537488 -198.11625938 -198.11625938 Force two-norm initial, final = 0.387722 1.36545e-11 Force max component initial, final = 0.28486 4.63349e-12 Final line search alpha, max atom move = 1 4.63349e-12 Iterations, force evaluations = 1307 2613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.409 | 38.409 | 38.409 | 0.0 | 92.79 Neigh | 0.78926 | 0.78926 | 0.78926 | 0.0 | 1.91 Comm | 0.63612 | 0.63612 | 0.63612 | 0.0 | 1.54 Output | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.00 Modify | 0.023196 | 0.023196 | 0.023196 | 0.0 | 0.06 Other | | 1.534 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 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 : 583569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583569 -198.15119 -198.15119 -10.666651 53.86286 -23.334039 -62.528775 -198.15119 0 583600 -198.15181 -198.15181 1.0740711 0.40091583 2.8203358 0.00096172853 -198.15181 0 583700 -198.15188 -198.15188 -0.17919387 1.9237593 -1.1417048 -1.3196362 -198.15188 0 583800 -198.15189 -198.15189 -0.13284218 -0.17131176 -0.14262209 -0.084592691 -198.15189 0 583900 -198.15189 -198.15189 -0.20546726 -0.057232884 -0.085875237 -0.47329366 -198.15189 0 584000 -198.15189 -198.15189 0.10106139 0.20002706 0.13429059 -0.031133484 -198.15189 0 584100 -198.15189 -198.15189 -0.096835386 -0.022178804 -0.011010459 -0.2573169 -198.15189 0 584200 -198.15189 -198.15189 -0.066744569 -6.6763082e-05 -0.0078443167 -0.19232263 -198.15189 0 584300 -198.15189 -198.15189 0.025476027 0.084789471 0.0024575914 -0.010818982 -198.15189 0 584400 -198.15189 -198.15189 -0.029552899 -0.01490058 -0.0059881189 -0.067769999 -198.15189 0 584500 -198.15189 -198.15189 0.0012351315 0.0017354336 0.0021884774 -0.00021851666 -198.15189 0 584600 -198.15189 -198.15189 0.0013273112 0.0041455709 0.0057403339 -0.0059039712 -198.15189 0 584700 -198.15189 -198.15189 4.9978165e-07 -9.8709573e-06 -4.1012572e-06 1.5471559e-05 -198.15189 0 584800 -198.15189 -198.15189 -9.624146e-06 -1.4722343e-05 -7.6245712e-06 -6.5255237e-06 -198.15189 0 584900 -198.15189 -198.15189 3.590478e-06 -1.3969759e-06 3.4378287e-06 8.7305811e-06 -198.15189 0 585000 -198.15189 -198.15189 -1.2710326e-05 -1.274544e-05 -1.2800662e-05 -1.2584876e-05 -198.15189 0 585043 -198.15189 -198.15189 -2.401835e-09 -4.2507842e-09 -5.091716e-09 2.1369953e-09 -198.15189 0 Loop time of 46.6274 on 1 procs for 1474 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.151192944 -198.151894573 -198.151894573 Force two-norm initial, final = 0.353213 1.01576e-09 Force max component initial, final = 0.254827 1.80089e-10 Final line search alpha, max atom move = 1 1.80089e-10 Iterations, force evaluations = 1474 2946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.785 | 42.785 | 42.785 | 0.0 | 91.76 Neigh | 1.1618 | 1.1618 | 1.1618 | 0.0 | 2.49 Comm | 0.80652 | 0.80652 | 0.80652 | 0.0 | 1.73 Output | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.00 Modify | 0.0032451 | 0.0032451 | 0.0032451 | 0.0 | 0.01 Other | | 1.87 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 144 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 : 585043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585043 -198.17783 -198.17783 -7.6561042 45.581585 -22.510057 -46.039842 -198.17783 0 585100 -198.1782 -198.1782 -0.32292822 0.66144575 -1.0371673 -0.59306313 -198.1782 0 585200 -198.17822 -198.17822 1.0663189 3.1689909 2.871836 -2.8418702 -198.17822 0 585300 -198.17823 -198.17823 -0.14010628 -0.14028161 -0.18520666 -0.094830567 -198.17823 0 585400 -198.17823 -198.17823 0.050218426 0.014774424 0.034496071 0.10138478 -198.17823 0 585500 -198.17823 -198.17823 0.20342026 0.085266492 0.07705382 0.44794047 -198.17823 0 585600 -198.17823 -198.17823 0.14424302 0.072789658 0.073924949 0.28601446 -198.17823 0 585700 -198.17823 -198.17823 0.12206076 0.069918736 0.072630935 0.22363262 -198.17823 0 585800 -198.17823 -198.17823 0.084280661 0.14180669 0.13000004 -0.018964755 -198.17823 0 585900 -198.17823 -198.17823 0.064286404 0.1244307 0.13760358 -0.069175067 -198.17823 0 586000 -198.17823 -198.17823 0.055166405 0.10044763 0.090090177 -0.025038586 -198.17823 0 586100 -198.17823 -198.17823 0.014032673 0.031989493 0.036575227 -0.026466702 -198.17823 0 586200 -198.17823 -198.17823 -0.0036874931 -0.01434227 -0.0032178595 0.0064976501 -198.17823 0 586300 -198.17823 -198.17823 0.00023227279 0.00023918997 0.00013328771 0.0003243407 -198.17823 0 586362 -198.17823 -198.17823 0.00021827602 0.00041605078 0.0004980021 -0.00025922481 -198.17823 0 Loop time of 41.8471 on 1 procs for 1319 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.177834245 -198.178229438 -198.178229438 Force two-norm initial, final = 0.282057 2.9015e-06 Force max component initial, final = 0.187607 2.02952e-06 Final line search alpha, max atom move = 1 2.02952e-06 Iterations, force evaluations = 1319 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.525 | 38.525 | 38.525 | 0.0 | 92.06 Neigh | 0.98853 | 0.98853 | 0.98853 | 0.0 | 2.36 Comm | 0.83504 | 0.83504 | 0.83504 | 0.0 | 2.00 Output | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.00 Modify | 0.002955 | 0.002955 | 0.002955 | 0.0 | 0.01 Other | | 1.495 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 126 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 : 586362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586362 -198.19169 -198.19169 -4.5463613 32.387689 -20.616631 -25.410142 -198.19169 0 586400 -198.19181 -198.19181 1.3123042 2.4525189 2.8144866 -1.3300928 -198.19181 0 586500 -198.19183 -198.19183 -0.1054335 -0.63019779 0.068958091 0.24493919 -198.19183 0 586600 -198.19183 -198.19183 -0.30245576 -0.1661683 -0.086120446 -0.65507853 -198.19183 0 586700 -198.19183 -198.19183 0.26609924 0.14547649 0.1008267 0.55199454 -198.19183 0 586800 -198.19183 -198.19183 -0.16038894 -0.1302514 -0.10236261 -0.24855281 -198.19183 0 586900 -198.19183 -198.19183 0.051550685 0.039311592 0.014865143 0.10047532 -198.19183 0 587000 -198.19183 -198.19183 0.0023619451 -0.0013808732 0.012586226 -0.0041195175 -198.19183 0 587100 -198.19183 -198.19183 0.0096850328 0.0072931532 0.014190043 0.0075719021 -198.19183 0 587200 -198.19183 -198.19183 -0.013757492 -0.0044438554 -0.022713898 -0.014114724 -198.19183 0 587300 -198.19183 -198.19183 0.00065946678 0.00062685666 0.00094149503 0.00041004866 -198.19183 0 587400 -198.19183 -198.19183 -0.0013945833 -0.0028646432 -0.00033345137 -0.00098565536 -198.19183 0 587424 -198.19183 -198.19183 2.2202297e-06 -6.9699305e-06 -8.7918066e-05 0.00010154869 -198.19183 0 Loop time of 33.2565 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.191689551 -198.191830512 -198.191830512 Force two-norm initial, final = 0.188736 1.81313e-06 Force max component initial, final = 0.131967 4.13813e-07 Final line search alpha, max atom move = 0.5 2.06907e-07 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.803 | 30.803 | 30.803 | 0.0 | 92.62 Neigh | 0.40716 | 0.40716 | 0.40716 | 0.0 | 1.22 Comm | 0.54547 | 0.54547 | 0.54547 | 0.0 | 1.64 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0022838 | 0.0022838 | 0.0022838 | 0.0 | 0.01 Other | | 1.498 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 587424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587424 -198.19036 -198.19036 1.8388627 18.523319 -16.732052 3.725321 -198.19036 0 587500 -198.19038 -198.19038 -0.20143644 -0.16391461 0.0085859279 -0.44898064 -198.19038 0 587600 -198.19038 -198.19038 -0.17398133 -0.075415144 -0.12790586 -0.31862299 -198.19038 0 587700 -198.19038 -198.19038 0.15467959 0.26864311 -0.1691577 0.36455336 -198.19038 0 587800 -198.19038 -198.19038 -0.039040636 -0.027005772 -0.05277986 -0.037336277 -198.19038 0 587900 -198.19038 -198.19038 0.0069808671 0.015151197 0.010809612 -0.0050182084 -198.19038 0 587992 -198.19038 -198.19038 -0.0015997795 -0.002317352 -0.0022831922 -0.00019879423 -198.19038 0 Loop time of 17.492 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 = -198.190362292 -198.190379689 -198.190379689 Force two-norm initial, final = 0.103036 1.70135e-05 Force max component initial, final = 0.0754781 9.44179e-06 Final line search alpha, max atom move = 1 9.44179e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.374 | 16.374 | 16.374 | 0.0 | 93.61 Neigh | 0.049253 | 0.049253 | 0.049253 | 0.0 | 0.28 Comm | 0.23423 | 0.23423 | 0.23423 | 0.0 | 1.34 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.021626 | 0.021626 | 0.021626 | 0.0 | 0.12 Other | | 0.8129 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 587992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587992 -198.17296 -198.17296 5.2276009 0.099791366 -13.587384 29.170395 -198.17296 0 588000 -198.17307 -198.17307 -1.5221301 -1.0030853 -1.2721379 -2.2911672 -198.17307 0 588100 -198.17312 -198.17312 0.012906185 -0.9142404 2.150503 -1.197544 -198.17312 0 588200 -198.17312 -198.17312 0.21870743 0.43261917 0.33190625 -0.10840314 -198.17312 0 588300 -198.17312 -198.17312 0.12590723 0.22602611 0.27976155 -0.12806597 -198.17312 0 588400 -198.17312 -198.17312 0.048697855 0.10869881 0.017369148 0.020025606 -198.17312 0 588500 -198.17312 -198.17312 0.017203697 -0.012820029 0.029312364 0.035118757 -198.17312 0 588600 -198.17312 -198.17312 0.00010056603 0.0041196264 0.0066915631 -0.010509491 -198.17312 0 588698 -198.17312 -198.17312 7.1812034e-08 -1.1658437e-06 -7.2627577e-07 2.1075556e-06 -198.17312 0 Loop time of 22.2743 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17296401 -198.173122732 -198.173122732 Force two-norm initial, final = 0.133619 7.83527e-08 Force max component initial, final = 0.118865 1.7368e-08 Final line search alpha, max atom move = 0.5 8.68398e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.558 | 20.558 | 20.558 | 0.0 | 92.29 Neigh | 0.42675 | 0.42675 | 0.42675 | 0.0 | 1.92 Comm | 0.4441 | 0.4441 | 0.4441 | 0.0 | 1.99 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0015807 | 0.0015807 | 0.0015807 | 0.0 | 0.01 Other | | 0.8439 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 588698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588698 -198.14039 -198.14039 10.521093 -16.866959 -9.6171055 58.047343 -198.14039 0 588700 -198.14043 -198.14043 6.9640078 10.27387 9.6954793 0.92267381 -198.14043 0 588800 -198.14091 -198.14091 -2.8277756 -2.0844301 -5.7859713 -0.61292553 -198.14091 0 588900 -198.14094 -198.14094 -0.69422047 -0.42503089 -0.16674198 -1.4908885 -198.14094 0 589000 -198.14094 -198.14094 -0.46982611 -0.17330591 -0.18406473 -1.0521077 -198.14094 0 589100 -198.14094 -198.14094 -0.053670631 -0.09146366 -0.069524796 -2.3437542e-05 -198.14094 0 589200 -198.14094 -198.14094 0.038161711 0.020807668 0.055521019 0.038156447 -198.14094 0 589300 -198.14094 -198.14094 0.012154711 -0.02916761 0.0029348147 0.062696929 -198.14094 0 589400 -198.14094 -198.14094 -0.0038292753 0.0044195146 -0.013249847 -0.0026574932 -198.14094 0 589500 -198.14094 -198.14094 -0.0044078982 -0.0089459073 0.0041930717 -0.008470859 -198.14094 0 589600 -198.14094 -198.14094 0.017575523 0.033401075 -0.012227358 0.031552851 -198.14094 0 589700 -198.14094 -198.14094 -0.001650033 -0.00437192 -0.0019142728 0.0013360938 -198.14094 0 589800 -198.14094 -198.14094 0.00045606684 -0.0012288905 0.00094088262 0.0016562084 -198.14094 0 589900 -198.14094 -198.14094 0.00067746462 0.00039257167 0.0010929965 0.0005468257 -198.14094 0 590000 -198.14094 -198.14094 3.2975881e-05 5.6364649e-05 8.4298876e-06 3.4133107e-05 -198.14094 0 590100 -198.14094 -198.14094 2.8050512e-05 9.1157769e-06 4.3599878e-05 3.1435881e-05 -198.14094 0 590200 -198.14094 -198.14094 7.6128382e-09 2.8153443e-08 -1.695399e-08 1.1639061e-08 -198.14094 0 590300 -198.14094 -198.14094 -3.6286051e-09 3.3840518e-09 -8.1694688e-09 -6.1003984e-09 -198.14094 0 590400 -198.14094 -198.14094 3.4716122e-10 8.6822608e-10 -8.9760567e-10 1.0708632e-09 -198.14094 0 590475 -198.14094 -198.14094 -7.2865633e-10 -9.5562712e-10 -1.9633877e-10 -1.0340031e-09 -198.14094 0 Loop time of 56.1325 on 1 procs for 1777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.140391998 -198.140940471 -198.140940471 Force two-norm initial, final = 0.253891 7.09384e-12 Force max component initial, final = 0.236545 4.21304e-12 Final line search alpha, max atom move = 1 4.21304e-12 Iterations, force evaluations = 1777 3553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.499 | 51.499 | 51.499 | 0.0 | 91.75 Neigh | 1.4815 | 1.4815 | 1.4815 | 0.0 | 2.64 Comm | 0.79362 | 0.79362 | 0.79362 | 0.0 | 1.41 Output | 0.00080299 | 0.00080299 | 0.00080299 | 0.0 | 0.00 Modify | 0.020152 | 0.020152 | 0.020152 | 0.0 | 0.04 Other | | 2.337 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 184 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 590475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590475 -198.09542 -198.09542 14.476208 -32.190988 -5.9978157 81.617426 -198.09542 0 590500 -198.0963 -198.0963 -3.8997763 -9.539189 -1.3321938 -0.82794609 -198.0963 0 590600 -198.09644 -198.09644 0.45398798 0.40945512 -2.0494167 3.0019255 -198.09644 0 590700 -198.09647 -198.09647 0.53928818 -0.35123595 3.1228745 -1.153774 -198.09647 0 590800 -198.09647 -198.09647 0.15464913 0.050964235 -0.073331208 0.48631438 -198.09647 0 590900 -198.09648 -198.09648 -0.13450671 -1.2021245 1.7645562 -0.96595183 -198.09648 0 591000 -198.09648 -198.09648 0.11996367 0.050978571 0.0031638275 0.30574861 -198.09648 0 591100 -198.09648 -198.09648 0.18415654 0.065270328 0.074498968 0.41270033 -198.09648 0 591200 -198.09648 -198.09648 0.03836667 0.31195986 0.03788492 -0.23474477 -198.09648 0 591300 -198.09648 -198.09648 0.11908104 0.065065869 0.036824649 0.2553526 -198.09648 0 591400 -198.09648 -198.09648 0.1085698 0.047114064 0.063995855 0.21459949 -198.09648 0 591500 -198.09648 -198.09648 0.13680234 0.077806572 0.058958684 0.27364176 -198.09648 0 591600 -198.09648 -198.09648 -0.06781672 -0.034549834 -0.039058037 -0.12984229 -198.09648 0 591700 -198.09648 -198.09648 -0.079388272 -0.043509667 -0.038469324 -0.15618582 -198.09648 0 591800 -198.09648 -198.09648 -0.060145035 -0.03646485 -0.038985073 -0.10498518 -198.09648 0 591900 -198.09648 -198.09648 -0.039876955 -0.057531417 -0.06079021 -0.001309238 -198.09648 0 592000 -198.09648 -198.09648 -0.0023064708 0.0042746648 0.0048412062 -0.016035283 -198.09648 0 592100 -198.09648 -198.09648 -3.2825748e-05 0.00034157805 0.00042121311 -0.00086126841 -198.09648 0 592200 -198.09648 -198.09648 -0.0013099652 -0.0026295454 -0.0023256521 0.0010253019 -198.09648 0 592300 -198.09648 -198.09648 1.3923787e-06 -1.3983788e-06 5.3132897e-06 2.6222514e-07 -198.09648 0 592400 -198.09648 -198.09648 -6.0123872e-08 -9.2243433e-08 -3.3165154e-08 -5.4963028e-08 -198.09648 0 592500 -198.09648 -198.09648 -2.838394e-08 -1.8692607e-08 -1.3208315e-08 -5.3250896e-08 -198.09648 0 592600 -198.09648 -198.09648 8.4629388e-11 5.0969437e-10 9.1778333e-11 -3.4758454e-10 -198.09648 0 592607 -198.09648 -198.09648 3.5598287e-10 -3.7262757e-10 7.6638344e-10 6.7419275e-10 -198.09648 0 Loop time of 67.8238 on 1 procs for 2132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.09542016 -198.096478917 -198.096478917 Force two-norm initial, final = 0.364418 4.50997e-12 Force max component initial, final = 0.332627 3.12339e-12 Final line search alpha, max atom move = 1 3.12339e-12 Iterations, force evaluations = 2132 4262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.769 | 62.769 | 62.769 | 0.0 | 92.55 Neigh | 1.6992 | 1.6992 | 1.6992 | 0.0 | 2.51 Comm | 0.91733 | 0.91733 | 0.91733 | 0.0 | 1.35 Output | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.00 Modify | 0.065755 | 0.065755 | 0.065755 | 0.0 | 0.10 Other | | 2.371 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 227 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592607 -198.04181 -198.04181 17.545307 -44.695777 -0.90323085 98.234928 -198.04181 0 592700 -198.04329 -198.04329 -2.1596212 -2.2408759 -2.5928615 -1.6451263 -198.04329 0 592800 -198.04331 -198.04331 -0.67325435 -0.86924466 -0.86893866 -0.28157973 -198.04331 0 592900 -198.04331 -198.04331 0.070190869 -0.12239424 0.084202058 0.24876479 -198.04331 0 593000 -198.04331 -198.04331 0.069554028 0.040711472 0.0069501813 0.16100043 -198.04331 0 593100 -198.04331 -198.04331 0.12530446 0.04565296 0.068183041 0.26207737 -198.04331 0 593200 -198.04331 -198.04331 0.15710085 0.087762426 0.069584348 0.31395579 -198.04331 0 593300 -198.04331 -198.04331 0.15577059 0.075746008 0.092845295 0.29872045 -198.04331 0 593400 -198.04331 -198.04331 0.10539627 0.05878385 0.059076515 0.19832845 -198.04331 0 593500 -198.04331 -198.04331 0.11014116 0.06394329 0.066499322 0.19998086 -198.04331 0 593600 -198.04331 -198.04331 0.022642252 0.013697504 0.023587094 0.030642159 -198.04331 0 593700 -198.04331 -198.04331 0.00069809857 -0.0011310678 0.0024240094 0.0008013541 -198.04331 0 593800 -198.04331 -198.04331 4.4491619e-08 1.7232205e-06 -1.5094571e-06 -8.0288513e-08 -198.04331 0 593900 -198.04331 -198.04331 -4.8189218e-08 -7.8188963e-08 -6.0803884e-08 -5.5748085e-09 -198.04331 0 594000 -198.04331 -198.04331 1.5589609e-09 5.5721847e-09 -2.6975228e-09 1.8022209e-09 -198.04331 0 594035 -198.04331 -198.04331 -1.5716154e-09 2.0251363e-10 -2.6643026e-09 -2.2530571e-09 -198.04331 0 Loop time of 45.5644 on 1 procs for 1428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.041811278 -198.043314785 -198.043314785 Force two-norm initial, final = 0.447009 1.44501e-11 Force max component initial, final = 0.400377 1.08599e-11 Final line search alpha, max atom move = 1 1.08599e-11 Iterations, force evaluations = 1428 2856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.472 | 41.472 | 41.472 | 0.0 | 91.02 Neigh | 1.4503 | 1.4503 | 1.4503 | 0.0 | 3.18 Comm | 0.74486 | 0.74486 | 0.74486 | 0.0 | 1.63 Output | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.00 Modify | 0.0031786 | 0.0031786 | 0.0031786 | 0.0 | 0.01 Other | | 1.894 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 160 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 : 594035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594035 -197.98361 -197.98361 21.067109 -51.450916 0.9838872 113.66835 -197.98361 0 594100 -197.98529 -197.98529 4.316565 8.6409095 8.5996322 -4.2908467 -197.98529 0 594200 -197.98541 -197.98541 1.0135533 1.4021873 -1.6508703 3.289343 -197.98541 0 594300 -197.98543 -197.98543 1.1671163 2.5917285 1.826213 -0.91659265 -197.98543 0 594400 -197.98544 -197.98544 -0.053108583 0.060578673 0.010153344 -0.23005777 -197.98544 0 594500 -197.98544 -197.98544 0.21981892 0.33641698 0.34205315 -0.019013377 -197.98544 0 594600 -197.98544 -197.98544 0.19991191 0.35390258 0.34394205 -0.098108911 -197.98544 0 594700 -197.98544 -197.98544 0.11673498 0.2278933 0.22761823 -0.1053066 -197.98544 0 594800 -197.98544 -197.98544 -0.15672094 -0.26994081 -0.28822545 0.088003441 -197.98544 0 594900 -197.98544 -197.98544 -0.09001054 -0.20358708 -0.18658754 0.120143 -197.98544 0 595000 -197.98544 -197.98544 -0.0081233637 -0.055472982 0.026283415 0.0048194751 -197.98544 0 595100 -197.98544 -197.98544 -0.026558795 -0.012979009 -0.048887916 -0.017809461 -197.98544 0 595200 -197.98544 -197.98544 0.031449655 0.076671221 0.037451782 -0.019774039 -197.98544 0 595300 -197.98544 -197.98544 0.01656664 0.016531509 0.015037184 0.018131226 -197.98544 0 595400 -197.98544 -197.98544 -0.0037019623 -0.0010848728 -0.0067987325 -0.0032222814 -197.98544 0 595453 -197.98544 -197.98544 0.0063531131 0.002117089 0.016659037 0.00028321338 -197.98544 0 Loop time of 47.437 on 1 procs for 1418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.983609199 -197.985444535 -197.985444535 Force two-norm initial, final = 0.516069 7.01966e-05 Force max component initial, final = 0.463355 6.79158e-05 Final line search alpha, max atom move = 1 6.79158e-05 Iterations, force evaluations = 1418 2836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.311 | 41.311 | 41.311 | 0.0 | 87.09 Neigh | 3.5308 | 3.5308 | 3.5308 | 0.0 | 7.44 Comm | 0.78386 | 0.78386 | 0.78386 | 0.0 | 1.65 Output | 0.016871 | 0.016871 | 0.016871 | 0.0 | 0.04 Modify | 0.023485 | 0.023485 | 0.023485 | 0.0 | 0.05 Other | | 1.771 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 409 Dangerous builds = 309 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 595453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595453 -197.92478 -197.92478 19.21956 -56.892937 2.7036133 111.848 -197.92478 0 595500 -197.92644 -197.92644 2.4017535 6.1040726 7.7201313 -6.6189434 -197.92644 0 595600 -197.92656 -197.92656 3.4836752 5.7657546 3.3145384 1.3707326 -197.92656 0 595700 -197.92659 -197.92659 -2.2950017 0.068893538 -1.4896689 -5.4642298 -197.92659 0 595800 -197.92661 -197.92661 -0.54799451 -0.17745733 0.10131618 -1.5678424 -197.92661 0 595900 -197.92661 -197.92661 0.36315083 -0.031709162 -0.41732545 1.5384871 -197.92661 0 596000 -197.92662 -197.92662 -0.20943886 -0.0463951 -0.16319273 -0.41872876 -197.92662 0 596100 -197.92662 -197.92662 -0.094379616 -0.056942473 -0.035976147 -0.19022023 -197.92662 0 596200 -197.92662 -197.92662 -0.04925365 -0.20180719 -0.041894 0.095940241 -197.92662 0 596300 -197.92662 -197.92662 -0.11030075 -0.18124235 -0.23030288 0.080642979 -197.92662 0 596400 -197.92662 -197.92662 -0.096527035 -0.22616526 -0.16257055 0.09915471 -197.92662 0 596500 -197.92662 -197.92662 -0.077030126 -0.1237928 -0.15763967 0.050342088 -197.92662 0 596600 -197.92662 -197.92662 -0.071747685 -0.03636868 -0.042047506 -0.13682687 -197.92662 0 596700 -197.92662 -197.92662 -0.092478427 -0.045771815 -0.05111749 -0.18054597 -197.92662 0 596800 -197.92662 -197.92662 -0.060122956 -0.038853505 -0.035282781 -0.10623258 -197.92662 0 596900 -197.92662 -197.92662 -0.0021677761 0.01177592 -0.043963689 0.02568444 -197.92662 0 597000 -197.92662 -197.92662 0.092749315 0.038526865 0.056646302 0.18307478 -197.92662 0 597100 -197.92662 -197.92662 -0.03585827 -0.02189614 -0.024705504 -0.060973165 -197.92662 0 597200 -197.92662 -197.92662 -0.042443149 -0.030106524 -0.030976587 -0.066246336 -197.92662 0 597300 -197.92662 -197.92662 -0.043909467 -0.040336805 -0.075266459 -0.016125136 -197.92662 0 597304 -197.92662 -197.92662 -0.013849093 -0.0037592254 -0.024991986 -0.012796068 -197.92662 0 Loop time of 61.6503 on 1 procs for 1851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.924781924 -197.926616639 -197.926616639 Force two-norm initial, final = 0.519411 0.000128099 Force max component initial, final = 0.456022 0.000101902 Final line search alpha, max atom move = 1 0.000101902 Iterations, force evaluations = 1851 3702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.292 | 54.292 | 54.292 | 0.0 | 88.06 Neigh | 3.9265 | 3.9265 | 3.9265 | 0.0 | 6.37 Comm | 1.0259 | 1.0259 | 1.0259 | 0.0 | 1.66 Output | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.00 Modify | 0.1018 | 0.1018 | 0.1018 | 0.0 | 0.17 Other | | 2.303 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 473 Dangerous builds = 373 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 597304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597304 -197.86842 -197.86842 18.288293 -57.468092 4.1699105 108.16306 -197.86842 0 597400 -197.87006 -197.87006 0.47535456 0.69745101 0.93159864 -0.20298597 -197.87006 0 597500 -197.87009 -197.87009 -0.38101624 -1.1019604 -0.38328181 0.34219344 -197.87009 0 597600 -197.87009 -197.87009 0.090100021 0.55436332 0.68142947 -0.96549273 -197.87009 0 597700 -197.87009 -197.87009 0.10263692 0.10165711 0.26782361 -0.061569956 -197.87009 0 597800 -197.87009 -197.87009 0.087249362 0.18908316 0.14314686 -0.070481926 -197.87009 0 597900 -197.87009 -197.87009 0.10374236 0.19185346 0.22495969 -0.10558607 -197.87009 0 598000 -197.8701 -197.8701 0.060176566 0.14279302 0.13049355 -0.092756873 -197.8701 0 598100 -197.8701 -197.8701 0.044741876 0.025131467 0.026258607 0.082835555 -197.8701 0 598200 -197.8701 -197.8701 -0.038844799 -0.066382023 -0.13678062 0.086628244 -197.8701 0 598300 -197.8701 -197.8701 0.049558375 0.089575161 0.057131056 0.0019689079 -197.8701 0 598400 -197.8701 -197.8701 0.055160864 0.0040108725 0.010397397 0.15107432 -197.8701 0 598500 -197.8701 -197.8701 -0.002156512 -0.0020390371 -0.0022280385 -0.0022024605 -197.8701 0 598600 -197.8701 -197.8701 0.0067803599 0.011537423 0.0041921498 0.0046115069 -197.8701 0 598700 -197.8701 -197.8701 -3.7514349e-05 0.0026831923 -0.0020865105 -0.00070922489 -197.8701 0 598800 -197.8701 -197.8701 0.00027860831 0.001456816 -0.00033185679 -0.00028913426 -197.8701 0 598900 -197.8701 -197.8701 -0.00021839405 0.00048712957 -0.0010306226 -0.00011168911 -197.8701 0 599000 -197.8701 -197.8701 0.00076725421 0.00087209153 -0.0010954356 0.0025251067 -197.8701 0 599100 -197.8701 -197.8701 5.711519e-05 -0.00041047002 -0.00017984296 0.00076165856 -197.8701 0 599200 -197.8701 -197.8701 2.1101085e-05 -4.1442049e-06 2.2761105e-05 4.4686354e-05 -197.8701 0 599300 -197.8701 -197.8701 1.7411636e-06 2.0846173e-06 2.1018245e-06 1.0370491e-06 -197.8701 0 599400 -197.8701 -197.8701 9.9057727e-07 1.8979563e-06 1.0432941e-06 3.0481401e-08 -197.8701 0 599500 -197.8701 -197.8701 4.3927133e-09 6.2699301e-09 3.4174746e-08 -2.7266536e-08 -197.8701 0 599537 -197.8701 -197.8701 -8.2283929e-09 -1.9560966e-08 3.7922884e-08 -4.3047098e-08 -197.8701 0 Loop time of 73.6143 on 1 procs for 2233 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 = -197.86842154 -197.870095236 -197.870095236 Force two-norm initial, final = 0.507 2.50627e-10 Force max component initial, final = 0.441057 1.75501e-10 Final line search alpha, max atom move = 1 1.75501e-10 Iterations, force evaluations = 2233 4465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.204 | 68.204 | 68.204 | 0.0 | 92.65 Neigh | 1.3632 | 1.3632 | 1.3632 | 0.0 | 1.85 Comm | 1.0151 | 1.0151 | 1.0151 | 0.0 | 1.38 Output | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.00 Modify | 0.041441 | 0.041441 | 0.041441 | 0.0 | 0.06 Other | | 2.99 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 162 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 : 599537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599537 -197.81731 -197.81731 17.38382 -51.916741 4.1462821 99.921918 -197.81731 0 599600 -197.81862 -197.81862 -1.8888946 -3.8179152 -0.73531156 -1.1134571 -197.81862 0 599700 -197.81866 -197.81866 0.029811569 2.7115213 -0.27823421 -2.3438524 -197.81866 0 599800 -197.8187 -197.8187 -0.0026510965 -0.63625841 -0.15582631 0.78413143 -197.8187 0 599900 -197.8187 -197.8187 0.34089109 0.26858264 0.24872048 0.50537016 -197.8187 0 600000 -197.8187 -197.8187 -0.13018792 -0.23123629 -0.048173763 -0.11115371 -197.8187 0 600100 -197.8187 -197.8187 -0.12722093 -0.17144545 -0.18792806 -0.022289289 -197.8187 0 600200 -197.8187 -197.8187 -0.093711597 -0.15170656 -0.16266545 0.033237211 -197.8187 0 600300 -197.8187 -197.8187 -0.054987316 -0.031522179 -0.037995706 -0.095444063 -197.8187 0 600400 -197.8187 -197.8187 -0.080270404 -0.038908049 -0.053818072 -0.14808509 -197.8187 0 600500 -197.8187 -197.8187 -0.078100031 -0.055609273 -0.049091682 -0.12959914 -197.8187 0 600600 -197.8187 -197.8187 -0.028626408 -0.068562973 -0.031446179 0.014129928 -197.8187 0 600700 -197.8187 -197.8187 0.065525679 0.07152479 0.082592008 0.042460239 -197.8187 0 600800 -197.8187 -197.8187 -0.033375361 -0.032185219 -0.01845101 -0.049489854 -197.8187 0 600900 -197.8187 -197.8187 0.015655838 0.021418372 0.020205679 0.0053434641 -197.8187 0 601000 -197.8187 -197.8187 0.00018911283 0.00081370753 9.4730216e-05 -0.00034109924 -197.8187 0 601100 -197.8187 -197.8187 -0.00030840452 -0.00031466145 -0.00028059152 -0.00032996061 -197.8187 0 601200 -197.8187 -197.8187 -0.0013793146 -0.00091128251 -0.00075209641 -0.002474565 -197.8187 0 601300 -197.8187 -197.8187 -0.00012283489 -0.00015166817 -0.00012625683 -9.057968e-05 -197.8187 0 601336 -197.8187 -197.8187 0.0042143579 0.0082088966 0.0025305536 0.0019036234 -197.8187 0 Loop time of 60.8527 on 1 procs for 1799 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 = -197.817312508 -197.818696897 -197.818696897 Force two-norm initial, final = 0.466121 3.60439e-05 Force max component initial, final = 0.407528 3.34941e-05 Final line search alpha, max atom move = 1 3.34941e-05 Iterations, force evaluations = 1799 3596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.894 | 55.894 | 55.894 | 0.0 | 91.85 Neigh | 1.5743 | 1.5743 | 1.5743 | 0.0 | 2.59 Comm | 0.9069 | 0.9069 | 0.9069 | 0.0 | 1.49 Output | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.00 Modify | 0.040857 | 0.040857 | 0.040857 | 0.0 | 0.07 Other | | 2.436 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 210 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 601336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601336 -197.77365 -197.77365 14.349408 -47.051195 4.1597846 85.939632 -197.77365 0 601400 -197.77458 -197.77458 0.13762128 -2.4788362 4.9737174 -2.0820174 -197.77458 0 601500 -197.77464 -197.77464 2.0140248 2.987787 3.0169788 0.037308652 -197.77464 0 601600 -197.77466 -197.77466 -0.3685754 0.54469273 -1.2549894 -0.39542949 -197.77466 0 601700 -197.77466 -197.77466 0.27784602 0.26793955 0.19729213 0.36830639 -197.77466 0 601800 -197.77466 -197.77466 -0.056580139 -0.059629665 -0.084559197 -0.025551554 -197.77466 0 601900 -197.77466 -197.77466 -0.063980456 -0.12808803 -0.090485421 0.026632086 -197.77466 0 602000 -197.77466 -197.77466 -0.060889703 -0.10406236 -0.11141985 0.032813102 -197.77466 0 602100 -197.77466 -197.77466 -0.053819444 -0.0034510452 -0.068266323 -0.089740964 -197.77466 0 602200 -197.77466 -197.77466 0.0088044051 0.0025322737 0.0030695926 0.020811349 -197.77466 0 602300 -197.77466 -197.77466 0.019915851 0.0079499575 0.011171698 0.040625898 -197.77466 0 602400 -197.77466 -197.77466 -0.11264721 -0.12135284 -0.12669597 -0.089892803 -197.77466 0 602500 -197.77466 -197.77466 0.01096247 0.0042104005 0.0042548245 0.024422184 -197.77466 0 602600 -197.77466 -197.77466 0.013928101 0.0040223613 0.0054889353 0.032273007 -197.77466 0 602700 -197.77466 -197.77466 0.0031782175 0.0023696231 0.0023833697 0.0047816597 -197.77466 0 602800 -197.77466 -197.77466 0.0021168133 0.0019857187 0.0015485798 0.0028161415 -197.77466 0 602900 -197.77466 -197.77466 -0.0010134019 -0.0012449557 -0.0011392394 -0.00065601068 -197.77466 0 603000 -197.77466 -197.77466 7.7909604e-10 -4.2647442e-09 -5.0764509e-09 1.1678483e-08 -197.77466 0 603100 -197.77466 -197.77466 1.7430483e-09 4.6801545e-09 9.1475736e-09 -8.5985831e-09 -197.77466 0 603168 -197.77466 -197.77466 6.2632514e-11 3.0876062e-10 4.3502282e-11 -1.6436536e-10 -197.77466 0 Loop time of 61.7388 on 1 procs for 1832 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 = -197.773649512 -197.774661018 -197.774661018 Force two-norm initial, final = 0.405544 1.97013e-12 Force max component initial, final = 0.350565 1.25996e-12 Final line search alpha, max atom move = 1 1.25996e-12 Iterations, force evaluations = 1832 3663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.949 | 55.949 | 55.949 | 0.0 | 90.62 Neigh | 2.0904 | 2.0904 | 2.0904 | 0.0 | 3.39 Comm | 0.96875 | 0.96875 | 0.96875 | 0.0 | 1.57 Output | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.00 Modify | 0.045677 | 0.045677 | 0.045677 | 0.0 | 0.07 Other | | 2.685 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 226 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 603168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603168 -197.73895 -197.73895 12.257674 -35.77925 3.772821 68.779453 -197.73895 0 603200 -197.73951 -197.73951 3.1002291 6.2695276 -4.5285856 7.5597452 -197.73951 0 603300 -197.73958 -197.73958 -0.53237059 -0.12267247 -1.3794703 -0.094968982 -197.73958 0 603400 -197.73959 -197.73959 -0.13548865 -0.13920463 0.3589791 -0.62624041 -197.73959 0 603500 -197.73959 -197.73959 0.039176121 -0.12875818 -0.29269162 0.53897816 -197.73959 0 603600 -197.73959 -197.73959 0.12311683 0.08370893 0.1335253 0.15211625 -197.73959 0 603700 -197.73959 -197.73959 0.0056866497 -0.04034143 -0.076999721 0.1344011 -197.73959 0 603800 -197.73959 -197.73959 0.005945318 -0.0021788632 -0.0028337731 0.02284859 -197.73959 0 603900 -197.73959 -197.73959 0.026627019 0.018631014 0.021109058 0.040140984 -197.73959 0 604000 -197.73959 -197.73959 0.019399395 0.0026510214 0.0064887696 0.049058394 -197.73959 0 604100 -197.73959 -197.73959 0.015261628 0.0041798041 0.0037672367 0.037837843 -197.73959 0 604200 -197.73959 -197.73959 0.019372588 0.0048816794 0.0063285281 0.046907557 -197.73959 0 604257 -197.73959 -197.73959 -0.0040745718 -0.0077434198 -0.007388586 0.0029082904 -197.73959 0 Loop time of 36.8147 on 1 procs for 1089 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 = -197.738945605 -197.73959136 -197.73959136 Force two-norm initial, final = 0.321101 4.60575e-05 Force max component initial, final = 0.280607 3.16008e-05 Final line search alpha, max atom move = 1 3.16008e-05 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.311 | 33.311 | 33.311 | 0.0 | 90.48 Neigh | 1.1704 | 1.1704 | 1.1704 | 0.0 | 3.18 Comm | 0.71466 | 0.71466 | 0.71466 | 0.0 | 1.94 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.022901 | 0.022901 | 0.022901 | 0.0 | 0.06 Other | | 1.596 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 123 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 : 604257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604257 -197.71437 -197.71437 9.6933667 -24.141355 3.714348 49.507107 -197.71437 0 604300 -197.71468 -197.71468 -1.2685546 0.28952931 -3.178158 -0.91703509 -197.71468 0 604400 -197.7147 -197.7147 -0.44582748 -0.026612629 -0.93036561 -0.38050421 -197.7147 0 604500 -197.7147 -197.7147 -0.061325778 0.20289417 0.089272175 -0.47614368 -197.7147 0 604600 -197.7147 -197.7147 -0.18551933 -0.058059648 -0.067043273 -0.43145508 -197.7147 0 604700 -197.7147 -197.7147 -0.12237281 -0.082847528 -0.055928576 -0.22834233 -197.7147 0 604800 -197.7147 -197.7147 -0.12733648 -0.055600031 -0.089474421 -0.23693499 -197.7147 0 604900 -197.7147 -197.7147 -0.029011189 0.089375183 -0.16759566 -0.0088130935 -197.7147 0 605000 -197.7147 -197.7147 0.058044779 0.073124588 0.05772451 0.04328524 -197.7147 0 605100 -197.7147 -197.7147 0.020620073 0.024500288 0.037949498 -0.00058956822 -197.7147 0 605200 -197.7147 -197.7147 -0.011638436 -0.019498783 -0.017293997 0.00187747 -197.7147 0 605300 -197.7147 -197.7147 -0.0054947062 -0.011265487 -0.010580695 0.005362064 -197.7147 0 605400 -197.7147 -197.7147 -0.0015646857 -0.0014034682 -0.0012213943 -0.0020691946 -197.7147 0 605500 -197.7147 -197.7147 0.00023431392 -0.0095256785 -5.7726006e-05 0.010286346 -197.7147 0 605600 -197.7147 -197.7147 0.0001714183 -0.00013506423 -0.00022572135 0.00087504048 -197.7147 0 605700 -197.7147 -197.7147 -5.0160123e-05 -4.8090732e-05 -5.3454776e-05 -4.8934861e-05 -197.7147 0 605708 -197.7147 -197.7147 -4.7820255e-07 -4.6245061e-05 3.9622355e-06 4.0848218e-05 -197.7147 0 Loop time of 48.3 on 1 procs for 1451 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 = -197.714373221 -197.714702782 -197.714702782 Force two-norm initial, final = 0.22843 2.79639e-07 Force max component initial, final = 0.202006 1.88735e-07 Final line search alpha, max atom move = 1 1.88735e-07 Iterations, force evaluations = 1451 2899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.051 | 45.051 | 45.051 | 0.0 | 93.27 Neigh | 0.61931 | 0.61931 | 0.61931 | 0.0 | 1.28 Comm | 0.70948 | 0.70948 | 0.70948 | 0.0 | 1.47 Output | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.00 Modify | 0.0035989 | 0.0035989 | 0.0035989 | 0.0 | 0.01 Other | | 1.916 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 605708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605708 -197.70066 -197.70066 5.3227199 -13.739223 1.7723012 27.935081 -197.70066 0 605800 -197.70077 -197.70077 -0.43021759 -1.3550868 -0.71466194 0.77909596 -197.70077 0 605900 -197.70077 -197.70077 0.24181556 0.24729207 0.33155241 0.14660222 -197.70077 0 606000 -197.70077 -197.70077 0.10120841 0.024312949 0.0096262628 0.26968602 -197.70077 0 606100 -197.70077 -197.70077 0.087381102 0.023330251 0.033697559 0.2051155 -197.70077 0 606200 -197.70077 -197.70077 0.37041189 0.53966569 0.29774748 0.27382252 -197.70077 0 606300 -197.70077 -197.70077 -0.040122852 0.0037456142 0.056488719 -0.18060289 -197.70077 0 606400 -197.70077 -197.70077 0.016779741 0.0080852002 0.017866482 0.024387541 -197.70077 0 606500 -197.70077 -197.70077 -0.0052734085 -0.010653878 -0.0023205973 -0.0028457498 -197.70077 0 606600 -197.70077 -197.70077 -0.00014564842 0.00055537554 0.00076561434 -0.0017579351 -197.70077 0 606700 -197.70077 -197.70077 -4.2038443e-05 0.0001953094 -0.0002730854 -4.8339324e-05 -197.70077 0 606800 -197.70077 -197.70077 0.00037870143 0.00045088422 0.00031062396 0.00037459611 -197.70077 0 606814 -197.70077 -197.70077 4.1895774e-06 9.56692e-05 8.3721947e-05 -0.00016682242 -197.70077 0 Loop time of 35.9246 on 1 procs for 1106 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 = -197.700664173 -197.700772295 -197.700772295 Force two-norm initial, final = 0.12907 1.30813e-06 Force max component initial, final = 0.113996 6.80739e-07 Final line search alpha, max atom move = 1 6.80739e-07 Iterations, force evaluations = 1106 2211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.115 | 33.115 | 33.115 | 0.0 | 92.18 Neigh | 0.37754 | 0.37754 | 0.37754 | 0.0 | 1.05 Comm | 0.5782 | 0.5782 | 0.5782 | 0.0 | 1.61 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.039658 | 0.039658 | 0.039658 | 0.0 | 0.11 Other | | 1.813 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 606814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606814 -197.69818 -197.69818 0.57659781 -3.7133738 0.15959957 5.2835676 -197.69818 0 606900 -197.69819 -197.69819 0.065941037 0.13434962 -0.061617669 0.12509116 -197.69819 0 607000 -197.69819 -197.69819 -0.090347555 -0.14749881 -0.10048019 -0.023063662 -197.69819 0 607100 -197.69819 -197.69819 -0.091503518 -0.16361664 -0.14241945 0.031525538 -197.69819 0 607200 -197.69819 -197.69819 -0.22000893 -0.23932384 -0.28207746 -0.13862548 -197.69819 0 607300 -197.69819 -197.69819 -0.040884949 -0.078259825 -0.073906425 0.029511404 -197.69819 0 607400 -197.69819 -197.69819 -0.12124545 -0.16893335 -0.16334423 -0.031458765 -197.69819 0 607500 -197.69819 -197.69819 -0.075646307 -0.031123737 -0.036491745 -0.15932344 -197.69819 0 607600 -197.69819 -197.69819 2.9397938e-05 0.00054449164 -0.0035132749 0.003056977 -197.69819 0 607700 -197.69819 -197.69819 0.0025688142 0.0018724565 0.0021510235 0.0036829628 -197.69819 0 607800 -197.69819 -197.69819 -0.0001521642 0.0005538233 0.00028328533 -0.0012936012 -197.69819 0 607900 -197.69819 -197.69819 -9.6794197e-05 -0.00037874112 -0.00018642158 0.00027478011 -197.69819 0 608000 -197.69819 -197.69819 -6.7308466e-08 -1.4576629e-06 -4.6082623e-07 1.7165638e-06 -197.69819 0 608100 -197.69819 -197.69819 -1.1120455e-08 -8.1944123e-09 -1.3141758e-08 -1.2025193e-08 -197.69819 0 608200 -197.69819 -197.69819 3.3900603e-09 1.253734e-09 8.2815637e-09 6.3488334e-10 -197.69819 0 608258 -197.69819 -197.69819 -4.6324422e-10 1.2843501e-10 -8.1141273e-10 -7.0675495e-10 -197.69819 0 Loop time of 44.8203 on 1 procs for 1444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.698181208 -197.698189885 -197.698189885 Force two-norm initial, final = 0.0270733 7.12947e-12 Force max component initial, final = 0.0215622 3.31137e-12 Final line search alpha, max atom move = 1 3.31137e-12 Iterations, force evaluations = 1444 2888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.494 | 42.494 | 42.494 | 0.0 | 94.81 Neigh | 0.031808 | 0.031808 | 0.031808 | 0.0 | 0.07 Comm | 0.65343 | 0.65343 | 0.65343 | 0.0 | 1.46 Output | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.00 Modify | 0.023593 | 0.023593 | 0.023593 | 0.0 | 0.05 Other | | 1.617 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 608258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608258 -197.70695 -197.70695 -3.36985 8.7078931 -0.90487536 -17.912568 -197.70695 0 608300 -197.70699 -197.70699 -0.74686564 0.032338358 -0.75804266 -1.5148926 -197.70699 0 608400 -197.707 -197.707 -0.010864025 -0.050651584 -0.050492457 0.068551966 -197.707 0 608500 -197.707 -197.707 -0.020679579 0.0052742908 -0.007896469 -0.059416559 -197.707 0 608600 -197.707 -197.707 -0.0062727589 0.054143611 0.04763642 -0.12059831 -197.707 0 608700 -197.707 -197.707 -0.085543097 -0.10738137 -0.093158345 -0.056089576 -197.707 0 608800 -197.707 -197.707 0.03104077 0.043052279 0.030471858 0.019598174 -197.707 0 608900 -197.707 -197.707 0.040018515 0.082089627 0.036193755 0.0017721649 -197.707 0 609000 -197.707 -197.707 -0.021947494 -0.033684081 0.024754395 -0.056912797 -197.707 0 609100 -197.707 -197.707 0.012485833 0.012235677 0.00069283642 0.024528984 -197.707 0 609200 -197.707 -197.707 -0.00011550964 0.005069966 0.00011325793 -0.0055297529 -197.707 0 609300 -197.707 -197.707 -0.0018578724 -0.0064613218 -0.0011287042 0.0020164089 -197.707 0 609400 -197.707 -197.707 1.3370893e-05 0.00011674413 0.00011824473 -0.00019487617 -197.707 0 609500 -197.707 -197.707 0.0002422434 1.8112865e-05 0.00027713491 0.00043148243 -197.707 0 609554 -197.707 -197.707 -5.9560337e-06 -2.182376e-05 5.2384757e-06 -1.2828169e-06 -197.707 0 Loop time of 40.6648 on 1 procs for 1296 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.706952449 -197.706998323 -197.706998323 Force two-norm initial, final = 0.0825139 1.09819e-07 Force max component initial, final = 0.0731015 8.90566e-08 Final line search alpha, max atom move = 1 8.90566e-08 Iterations, force evaluations = 1296 2591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.882 | 37.882 | 37.882 | 0.0 | 93.16 Neigh | 0.32382 | 0.32382 | 0.32382 | 0.0 | 0.80 Comm | 0.63777 | 0.63777 | 0.63777 | 0.0 | 1.57 Output | 0.00062442 | 0.00062442 | 0.00062442 | 0.0 | 0.00 Modify | 0.0029294 | 0.0029294 | 0.0029294 | 0.0 | 0.01 Other | | 1.818 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 609554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609554 -197.72666 -197.72666 -6.856629 19.255621 -1.8744043 -37.951104 -197.72666 0 609600 -197.72685 -197.72685 -0.82506348 -3.5493795 -1.535197 2.609386 -197.72685 0 609700 -197.72686 -197.72686 -0.24826022 -0.34279869 -0.24074145 -0.16124053 -197.72686 0 609800 -197.72687 -197.72687 -0.045625149 0.032957393 -0.25479796 0.084965124 -197.72687 0 609900 -197.72687 -197.72687 0.024349789 0.046341337 0.049654331 -0.022946301 -197.72687 0 610000 -197.72687 -197.72687 -0.0092277192 -0.004701353 -0.0041559685 -0.018825836 -197.72687 0 610100 -197.72687 -197.72687 -0.0073763346 -0.050620146 0.052839533 -0.02434839 -197.72687 0 610172 -197.72687 -197.72687 0.0037215006 -0.0043394566 -0.0045399158 0.020043874 -197.72687 0 Loop time of 20.6821 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.726664429 -197.726868444 -197.726868444 Force two-norm initial, final = 0.17632 8.65072e-05 Force max component initial, final = 0.154873 8.18006e-05 Final line search alpha, max atom move = 1 8.18006e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.126 | 18.126 | 18.126 | 0.0 | 87.64 Neigh | 1.2286 | 1.2286 | 1.2286 | 0.0 | 5.94 Comm | 0.33444 | 0.33444 | 0.33444 | 0.0 | 1.62 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.00 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.01 Other | | 0.9915 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 162 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 : 610172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610172 -197.7568 -197.7568 -10.625911 28.949998 -2.566253 -58.261477 -197.7568 0 610200 -197.75719 -197.75719 -6.547173 -7.3304542 -6.1985521 -6.1125125 -197.75719 0 610300 -197.75725 -197.75725 2.6930886 2.9878452 1.5201419 3.5712786 -197.75725 0 610400 -197.75727 -197.75727 -0.11172233 0.035425158 -0.3428894 -0.02770275 -197.75727 0 610500 -197.75727 -197.75727 0.046323614 -0.027129238 0.12084408 0.045255995 -197.75727 0 610600 -197.75727 -197.75727 -0.14337068 -0.1662399 -0.096351273 -0.16752086 -197.75727 0 610700 -197.75727 -197.75727 -0.008272889 -0.0056779513 -0.0056632418 -0.013477474 -197.75727 0 610800 -197.75727 -197.75727 0.012474564 0.019123547 0.023404336 -0.005104192 -197.75727 0 610900 -197.75727 -197.75727 0.00097159801 0.0022946664 0.0020836963 -0.0014635687 -197.75727 0 611000 -197.75727 -197.75727 0.0038543963 0.003382328 0.003344907 0.0048359538 -197.75727 0 611100 -197.75727 -197.75727 0.0015574776 0.0015488163 0.001555215 0.0015684016 -197.75727 0 611200 -197.75727 -197.75727 7.5050339e-06 5.906172e-05 -4.7649045e-05 1.1102427e-05 -197.75727 0 611230 -197.75727 -197.75727 -1.8601631e-09 2.3497819e-10 6.7061901e-09 -1.2521658e-08 -197.75727 0 Loop time of 34.6483 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.756798256 -197.757268536 -197.757268536 Force two-norm initial, final = 0.26939 1.0196e-08 Force max component initial, final = 0.237741 2.85082e-09 Final line search alpha, max atom move = 0.5 1.42541e-09 Iterations, force evaluations = 1058 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.395 | 31.395 | 31.395 | 0.0 | 90.61 Neigh | 1.6155 | 1.6155 | 1.6155 | 0.0 | 4.66 Comm | 0.54887 | 0.54887 | 0.54887 | 0.0 | 1.58 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.022684 | 0.022684 | 0.022684 | 0.0 | 0.07 Other | | 1.066 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 186 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 611230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611230 -197.79636 -197.79636 -12.938276 39.716466 -3.4501065 -75.081187 -197.79636 0 611300 -197.7971 -197.7971 -5.4727315 -7.0391322 -5.3253859 -4.0536764 -197.7971 0 611400 -197.79716 -197.79716 -1.9413509 -1.5417533 -4.5749493 0.29264998 -197.79716 0 611500 -197.79717 -197.79717 0.42131602 -1.2980061 -0.13602046 2.6979746 -197.79717 0 611600 -197.79717 -197.79717 0.10212795 0.13605937 0.12527556 0.045048907 -197.79717 0 611700 -197.79717 -197.79717 -0.0561207 -0.024083184 -0.049445212 -0.094833704 -197.79717 0 611800 -197.79717 -197.79717 -0.112484 -0.066303224 -0.068960678 -0.20218811 -197.79717 0 611900 -197.79717 -197.79717 -0.11156447 -0.076819413 -0.046530112 -0.21134389 -197.79717 0 612000 -197.79717 -197.79717 -0.0053312722 -0.0097194598 -0.012696384 0.0064220277 -197.79717 0 612100 -197.79717 -197.79717 -0.0081891995 -0.011196296 -0.0027333732 -0.01063793 -197.79717 0 612200 -197.79717 -197.79717 0.038986919 0.034081201 0.037084646 0.045794909 -197.79717 0 612292 -197.79717 -197.79717 -0.00041276211 -3.5476951e-05 -0.00064018587 -0.0005626235 -197.79717 0 Loop time of 35.2548 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.796360704 -197.797168456 -197.797168456 Force two-norm initial, final = 0.351679 7.86223e-06 Force max component initial, final = 0.306339 2.61184e-06 Final line search alpha, max atom move = 0.5 1.30592e-06 Iterations, force evaluations = 1062 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.552 | 31.552 | 31.552 | 0.0 | 89.50 Neigh | 1.8551 | 1.8551 | 1.8551 | 0.0 | 5.26 Comm | 0.65162 | 0.65162 | 0.65162 | 0.0 | 1.85 Output | 0.00044608 | 0.00044608 | 0.00044608 | 0.0 | 0.00 Modify | 0.0023551 | 0.0023551 | 0.0023551 | 0.0 | 0.01 Other | | 1.193 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 235 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612292 -197.84405 -197.84405 -14.254516 47.360937 -2.2663111 -87.858174 -197.84405 0 612300 -197.84482 -197.84482 2.3888627 -0.031493041 -1.7585896 8.9566706 -197.84482 0 612400 -197.84516 -197.84516 -6.6519411 -6.1007658 -10.301033 -3.5540248 -197.84516 0 612500 -197.8452 -197.8452 -0.056893183 -0.42702628 -0.23401112 0.49035784 -197.8452 0 612600 -197.8452 -197.8452 0.1786879 0.14035347 0.31224868 0.083461547 -197.8452 0 612700 -197.8452 -197.8452 -0.0024939732 -0.044027685 -0.046651616 0.083197382 -197.8452 0 612800 -197.8452 -197.8452 -0.10602767 -0.18368508 -0.19491307 0.060515128 -197.8452 0 612900 -197.8452 -197.8452 -0.043420121 -0.085749642 -0.084671055 0.040160334 -197.8452 0 613000 -197.8452 -197.8452 -0.12606121 -0.23466397 -0.014484894 -0.12903478 -197.8452 0 613100 -197.8452 -197.8452 0.02107762 0.043617503 0.040823831 -0.021208474 -197.8452 0 613200 -197.8452 -197.8452 0.055434009 0.12790424 0.096602042 -0.058204253 -197.8452 0 613300 -197.8452 -197.8452 0.022763906 0.038799193 0.070595396 -0.041102872 -197.8452 0 613400 -197.8452 -197.8452 -0.054923826 -0.044441768 -0.11286953 -0.0074601754 -197.8452 0 613500 -197.8452 -197.8452 0.0030740833 0.0020771661 0.034555706 -0.027410622 -197.8452 0 613600 -197.8452 -197.8452 -0.00065421139 -0.0018988805 -0.00070108606 0.00063733237 -197.8452 0 613700 -197.8452 -197.8452 0.00019726097 0.00019353378 0.0001885248 0.00020972432 -197.8452 0 613800 -197.8452 -197.8452 -7.7435767e-07 -9.9912124e-07 -5.5457298e-07 -7.6937878e-07 -197.8452 0 613900 -197.8452 -197.8452 2.9130896e-09 5.0447939e-09 8.2257655e-10 2.8718983e-09 -197.8452 0 614000 -197.8452 -197.8452 2.6475976e-09 3.3948411e-09 2.2764031e-09 2.2715487e-09 -197.8452 0 614008 -197.8452 -197.8452 -9.0202392e-10 -7.0795862e-10 3.4606211e-10 -2.3441752e-09 -197.8452 0 Loop time of 55.1454 on 1 procs for 1716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.844052384 -197.845200953 -197.845200953 Force two-norm initial, final = 0.413135 1.02756e-11 Force max component initial, final = 0.358418 9.56447e-12 Final line search alpha, max atom move = 1 9.56447e-12 Iterations, force evaluations = 1716 3432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.058 | 50.058 | 50.058 | 0.0 | 90.77 Neigh | 1.8721 | 1.8721 | 1.8721 | 0.0 | 3.39 Comm | 0.86136 | 0.86136 | 0.86136 | 0.0 | 1.56 Output | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.00 Modify | 0.040665 | 0.040665 | 0.040665 | 0.0 | 0.07 Other | | 2.313 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 212 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614008 -197.89798 -197.89798 -16.918934 51.747324 -3.01886 -99.485266 -197.89798 0 614100 -197.89937 -197.89937 2.4330408 -2.0420283 2.838931 6.5022197 -197.89937 0 614200 -197.89945 -197.89945 0.73190353 2.762071 2.1886716 -2.7550321 -197.89945 0 614300 -197.89947 -197.89947 0.49323769 0.36077093 0.75062221 0.36831993 -197.89947 0 614400 -197.89947 -197.89947 -0.07963227 -0.22324245 -0.11767506 0.10202071 -197.89947 0 614500 -197.89947 -197.89947 -0.34022518 -0.53389111 -0.5549506 0.068166177 -197.89947 0 614600 -197.89947 -197.89947 -0.17679283 -0.28285112 -0.28144465 0.033917269 -197.89947 0 614700 -197.89947 -197.89947 0.095437827 -0.030242379 -0.1143338 0.43088966 -197.89947 0 614800 -197.89947 -197.89947 -0.21661655 -0.2286149 -0.15524642 -0.26598832 -197.89947 0 614900 -197.89947 -197.89947 -0.066026565 -0.020919407 -0.015458331 -0.16170196 -197.89947 0 615000 -197.89947 -197.89947 0.043690613 0.084554922 0.082574302 -0.036057385 -197.89947 0 615100 -197.89947 -197.89947 0.05022278 0.068703318 0.060271167 0.021693854 -197.89947 0 615200 -197.89947 -197.89947 -0.016493134 -0.0078783315 -0.0076313737 -0.033969695 -197.89947 0 615300 -197.89947 -197.89947 -0.02502499 -0.0066209374 -0.0078681073 -0.060585926 -197.89947 0 615400 -197.89947 -197.89947 -0.0065159382 0.0034319362 0.0038015692 -0.02678132 -197.89947 0 615500 -197.89947 -197.89947 -0.0012833551 -0.00433517 -0.0034336271 0.0039187318 -197.89947 0 615600 -197.89947 -197.89947 0.0017859488 0.00065536655 0.0010742192 0.0036282607 -197.89947 0 615700 -197.89947 -197.89947 3.9996988e-05 -0.00047469048 0.0006271471 -3.2465654e-05 -197.89947 0 615800 -197.89947 -197.89947 -2.9548787e-06 6.4822537e-06 -9.8666251e-05 8.3319361e-05 -197.89947 0 615900 -197.89947 -197.89947 3.6429195e-05 5.171024e-05 2.0969928e-05 3.6607417e-05 -197.89947 0 615961 -197.89947 -197.89947 -1.0401882e-05 7.7639565e-06 -2.7512939e-05 -1.1456664e-05 -197.89947 0 Loop time of 63.6041 on 1 procs for 1953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.897982921 -197.899473387 -197.899473387 Force two-norm initial, final = 0.464151 1.27506e-07 Force max component initial, final = 0.405786 1.12211e-07 Final line search alpha, max atom move = 1 1.12211e-07 Iterations, force evaluations = 1953 3903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.564 | 57.564 | 57.564 | 0.0 | 90.50 Neigh | 2.741 | 2.741 | 2.741 | 0.0 | 4.31 Comm | 0.95717 | 0.95717 | 0.95717 | 0.0 | 1.50 Output | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.00 Modify | 0.024587 | 0.024587 | 0.024587 | 0.0 | 0.04 Other | | 2.316 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 318 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615961 -197.9558 -197.9558 -18.248052 53.363671 -2.8409089 -105.26692 -197.9558 0 616000 -197.95726 -197.95726 -6.7945704 -5.2174045 -3.3388717 -11.827435 -197.95726 0 616100 -197.95745 -197.95745 2.3110993 0.075371846 3.463436 3.3944899 -197.95745 0 616200 -197.9575 -197.9575 -2.6725902 -3.1902761 -4.9303683 0.10287391 -197.9575 0 616300 -197.95751 -197.95751 -0.13600242 -0.33023565 -0.16912495 0.091353346 -197.95751 0 616400 -197.95751 -197.95751 0.10519349 0.17522918 0.19115236 -0.05080107 -197.95751 0 616500 -197.95751 -197.95751 0.04016214 0.12860603 0.012067001 -0.020186607 -197.95751 0 616600 -197.95751 -197.95751 0.02856676 0.019178115 -0.0069855613 0.073507726 -197.95751 0 616700 -197.95751 -197.95751 -0.036084425 -0.063715299 -0.062522871 0.017984897 -197.95751 0 616800 -197.95751 -197.95751 -0.039925504 -0.074075194 -0.069048292 0.023346975 -197.95751 0 616900 -197.95751 -197.95751 -0.041790011 -0.075209959 -0.080847551 0.030687478 -197.95751 0 617000 -197.95751 -197.95751 -0.027779246 -0.055701448 -0.050305322 0.022669031 -197.95751 0 617100 -197.95751 -197.95751 -0.025171452 -0.045693091 -0.045171876 0.015350612 -197.95751 0 617200 -197.95751 -197.95751 -0.020728798 -0.038973015 -0.037206605 0.013993227 -197.95751 0 617300 -197.95751 -197.95751 0.018049518 0.011779201 0.011973314 0.030396038 -197.95751 0 617400 -197.95751 -197.95751 -0.0028185866 -0.0035178848 -0.0018223638 -0.0031155111 -197.95751 0 617500 -197.95751 -197.95751 0.0020239336 0.00048084352 0.00060947657 0.0049814806 -197.95751 0 617600 -197.95751 -197.95751 0.0013440533 0.001201068 0.0013645896 0.0014665022 -197.95751 0 617700 -197.95751 -197.95751 1.9120913e-06 -0.00048362755 -0.0003060733 0.00079543712 -197.95751 0 617780 -197.95751 -197.95751 2.7196039e-08 -1.2260842e-08 7.7858441e-08 1.5990517e-08 -197.95751 0 Loop time of 59.4995 on 1 procs for 1819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.955798963 -197.957509168 -197.957509168 Force two-norm initial, final = 0.488536 2.69303e-08 Force max component initial, final = 0.429287 6.82468e-09 Final line search alpha, max atom move = 0.5 3.41234e-09 Iterations, force evaluations = 1819 3638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.469 | 53.469 | 53.469 | 0.0 | 89.86 Neigh | 2.7587 | 2.7587 | 2.7587 | 0.0 | 4.64 Comm | 1.141 | 1.141 | 1.141 | 0.0 | 1.92 Output | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.00 Modify | 0.0040293 | 0.0040293 | 0.0040293 | 0.0 | 0.01 Other | | 2.126 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 330 Dangerous builds = 258 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617780 -198.01445 -198.01445 -17.555929 51.854768 -0.59031217 -103.93224 -198.01445 0 617800 -198.01575 -198.01575 -11.356285 -14.959356 -7.5693201 -11.540179 -198.01575 0 617900 -198.01612 -198.01612 -5.9735991 -5.7190902 -5.4981364 -6.7035708 -198.01612 0 618000 -198.01619 -198.01619 -2.3374942 -3.9389859 -3.3172038 0.24370717 -198.01619 0 618100 -198.0162 -198.0162 -0.16126485 0.0054841515 -0.41026122 -0.079017473 -198.0162 0 618200 -198.0162 -198.0162 0.10498646 0.051631345 0.019590395 0.24373763 -198.0162 0 618300 -198.0162 -198.0162 0.11950454 0.048854235 0.071360873 0.23829851 -198.0162 0 618400 -198.0162 -198.0162 0.24232735 0.21849572 0.16490751 0.34357882 -198.0162 0 618500 -198.0162 -198.0162 0.060521667 -0.029975172 0.052131678 0.1594085 -198.0162 0 618600 -198.0162 -198.0162 0.0887447 0.051024168 0.03857764 0.17663229 -198.0162 0 618700 -198.0162 -198.0162 0.12541403 0.057395288 0.071454696 0.24739209 -198.0162 0 618800 -198.0162 -198.0162 0.064021665 0.035666554 0.032676703 0.12372174 -198.0162 0 618900 -198.0162 -198.0162 0.057469927 0.11955286 0.1041833 -0.05132638 -198.0162 0 619000 -198.0162 -198.0162 0.053372556 0.098352333 0.10468569 -0.042920354 -198.0162 0 619100 -198.0162 -198.0162 -0.029506203 -0.074150374 -0.074917069 0.060548834 -198.0162 0 619200 -198.0162 -198.0162 0.050895144 0.035808583 0.053446054 0.063430795 -198.0162 0 619300 -198.0162 -198.0162 0.050498954 0.045075867 0.054849221 0.051571774 -198.0162 0 619400 -198.0162 -198.0162 -0.025334259 0.0068085525 -0.0097197699 -0.073091559 -198.0162 0 619500 -198.0162 -198.0162 -0.01553215 -0.018960222 -0.018542439 -0.0090937877 -198.0162 0 619600 -198.0162 -198.0162 0.00087952832 -0.0045473606 -0.0048707318 0.012056677 -198.0162 0 619700 -198.0162 -198.0162 -0.00581142 -0.0070791555 -0.010178214 -0.0001768901 -198.0162 0 619800 -198.0162 -198.0162 -0.00061783 -0.012560168 -0.0088965817 0.019603259 -198.0162 0 619900 -198.0162 -198.0162 0.00047675318 0.00028593393 0.00010236087 0.0010419647 -198.0162 0 619982 -198.0162 -198.0162 -0.0018144722 -0.0027580569 -0.0029741723 0.0002888126 -198.0162 0 Loop time of 70.2002 on 1 procs for 2202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.014447154 -198.016196204 -198.016196204 Force two-norm initial, final = 0.480886 1.66562e-05 Force max component initial, final = 0.423769 1.21259e-05 Final line search alpha, max atom move = 1 1.21259e-05 Iterations, force evaluations = 2202 4403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.237 | 64.237 | 64.237 | 0.0 | 91.51 Neigh | 1.9465 | 1.9465 | 1.9465 | 0.0 | 2.77 Comm | 1.0234 | 1.0234 | 1.0234 | 0.0 | 1.46 Output | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.00 Modify | 0.045611 | 0.045611 | 0.045611 | 0.0 | 0.06 Other | | 2.947 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 250 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 619982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619982 -198.07042 -198.07042 -18.581588 45.846083 0.092295305 -101.68314 -198.07042 0 620000 -198.07162 -198.07162 13.85901 9.522627 5.1173995 26.937004 -198.07162 0 620100 -198.07194 -198.07194 1.0568685 2.0345124 1.7432021 -0.60710907 -198.07194 0 620200 -198.07202 -198.07202 0.11755745 0.40281724 0.35384464 -0.40398953 -198.07202 0 620300 -198.07203 -198.07203 0.082940156 0.077640101 -0.044720151 0.21590052 -198.07203 0 620400 -198.07203 -198.07203 -0.17483615 -0.13407616 0.037033001 -0.42746528 -198.07203 0 620500 -198.07203 -198.07203 0.29452013 0.3215732 0.31686429 0.2451229 -198.07203 0 620600 -198.07203 -198.07203 -0.19714877 -0.28249658 0.0087871939 -0.31773692 -198.07203 0 620700 -198.07204 -198.07204 -0.062593185 -0.0067012354 -0.026011611 -0.15506671 -198.07204 0 620800 -198.07204 -198.07204 -0.097170461 -0.052534353 -0.047417876 -0.19155915 -198.07204 0 620900 -198.07204 -198.07204 -0.10726271 -0.051032469 -0.055388065 -0.21536761 -198.07204 0 621000 -198.07204 -198.07204 -0.089853306 -0.055289741 -0.053509611 -0.16076056 -198.07204 0 621100 -198.07204 -198.07204 -0.045551772 -0.034177047 -0.023250102 -0.079228167 -198.07204 0 621200 -198.07204 -198.07204 -0.063437137 -0.039689682 -0.046748007 -0.10387372 -198.07204 0 621300 -198.07204 -198.07204 -0.050061068 -0.026555116 -0.035288063 -0.088340025 -198.07204 0 621400 -198.07204 -198.07204 0.034966312 0.029519649 0.043114613 0.032264674 -198.07204 0 621500 -198.07204 -198.07204 0.019650482 0.01478859 0.021585917 0.022576939 -198.07204 0 621600 -198.07204 -198.07204 -0.0090443107 -0.012434626 -0.006475634 -0.0082226724 -198.07204 0 621700 -198.07204 -198.07204 -0.0012098572 -0.00086030678 0.0012483545 -0.0040176192 -198.07204 0 621800 -198.07204 -198.07204 -0.0097860862 -0.0099440152 -0.012137057 -0.0072771867 -198.07204 0 621880 -198.07204 -198.07204 -1.7040856e-05 -1.5532459e-05 -1.6717771e-05 -1.8872339e-05 -198.07204 0 Loop time of 61.3322 on 1 procs for 1898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.070419648 -198.072035468 -198.072035468 Force two-norm initial, final = 0.461584 1.75657e-07 Force max component initial, final = 0.414534 7.69537e-08 Final line search alpha, max atom move = 0.5 3.84768e-08 Iterations, force evaluations = 1898 3795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.901 | 54.901 | 54.901 | 0.0 | 89.51 Neigh | 2.7647 | 2.7647 | 2.7647 | 0.0 | 4.51 Comm | 1.1604 | 1.1604 | 1.1604 | 0.0 | 1.89 Output | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.00 Modify | 0.0042386 | 0.0042386 | 0.0042386 | 0.0 | 0.01 Other | | 2.501 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 298 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621880 -198.11973 -198.11973 -16.552605 37.551853 2.4052144 -89.614881 -198.11973 0 621900 -198.12078 -198.12078 0.69731009 1.2232261 -9.6590309 10.527735 -198.12078 0 622000 -198.12097 -198.12097 3.7710104 3.1018324 2.029511 6.1816878 -198.12097 0 622100 -198.121 -198.121 1.6720749 1.7977929 2.165517 1.0529147 -198.121 0 622200 -198.121 -198.121 0.21891178 1.2037864 0.65808304 -1.2051341 -198.121 0 622300 -198.121 -198.121 -0.2058678 -0.31034517 -0.47932633 0.1720681 -198.121 0 622400 -198.121 -198.121 -0.11097986 -0.27201972 -0.20780252 0.14688266 -198.121 0 622500 -198.121 -198.121 0.28565793 0.31959727 0.29994096 0.23743555 -198.121 0 622600 -198.121 -198.121 -0.0043059055 -0.16027446 -0.00022822356 0.14758496 -198.121 0 622700 -198.121 -198.121 0.0020937987 -0.012073138 -0.0099583156 0.02831285 -198.121 0 622800 -198.121 -198.121 0.0046974676 0.0028939297 0.0039562304 0.0072422429 -198.121 0 622900 -198.121 -198.121 -0.040416234 -0.054950548 -0.052083786 -0.014214368 -198.121 0 623000 -198.121 -198.121 -0.00010609648 -0.00022525547 -0.000666572 0.00057353803 -198.121 0 623056 -198.121 -198.121 8.0471661e-05 8.5696674e-05 2.9024582e-05 0.00012669373 -198.121 0 Loop time of 37.9298 on 1 procs for 1176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.119733011 -198.121004668 -198.121004668 Force two-norm initial, final = 0.40225 7.16229e-07 Force max component initial, final = 0.365274 5.16526e-07 Final line search alpha, max atom move = 1 5.16526e-07 Iterations, force evaluations = 1176 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.161 | 34.161 | 34.161 | 0.0 | 90.06 Neigh | 1.429 | 1.429 | 1.429 | 0.0 | 3.77 Comm | 0.78133 | 0.78133 | 0.78133 | 0.0 | 2.06 Output | 0.033185 | 0.033185 | 0.033185 | 0.0 | 0.09 Modify | 0.022895 | 0.022895 | 0.022895 | 0.0 | 0.06 Other | | 1.502 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 180 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 : 623056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623056 -198.15854 -198.15854 -13.136725 23.402782 6.2807806 -69.093736 -198.15854 0 623100 -198.15924 -198.15924 -0.56938489 2.2660369 -3.7921475 -0.18204404 -198.15924 0 623200 -198.15928 -198.15928 0.93368531 0.38681613 -2.0366559 4.4508957 -198.15928 0 623300 -198.1593 -198.1593 1.6316666 3.3058287 1.0214253 0.56774563 -198.1593 0 623400 -198.15931 -198.15931 0.27465855 -0.8911036 0.037134898 1.6779444 -198.15931 0 623500 -198.15931 -198.15931 0.28309099 0.25446814 0.18593257 0.40887227 -198.15931 0 623600 -198.15931 -198.15931 0.11910586 0.076246466 0.050328327 0.23074278 -198.15931 0 623700 -198.15931 -198.15931 -0.11105019 -0.16883919 -0.1000071 -0.064304271 -198.15931 0 623800 -198.15931 -198.15931 0.0067417627 0.012038791 0.00098038191 0.0072061148 -198.15931 0 623900 -198.15931 -198.15931 0.11167466 0.16448982 0.063942587 0.10659158 -198.15931 0 624000 -198.15931 -198.15931 0.00027247296 -0.0010346715 -0.00027774895 0.0021298393 -198.15931 0 624100 -198.15931 -198.15931 1.2153006e-08 7.7862039e-07 3.9573186e-07 -1.1378932e-06 -198.15931 0 624200 -198.15931 -198.15931 -1.2717347e-06 -1.5858643e-06 2.0334039e-06 -4.2627436e-06 -198.15931 0 624206 -198.15931 -198.15931 3.1082386e-07 1.5671653e-07 1.0047067e-06 -2.2895161e-07 -198.15931 0 Loop time of 37.5752 on 1 procs for 1150 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.158544094 -198.159314433 -198.159314433 Force two-norm initial, final = 0.303401 4.78132e-09 Force max component initial, final = 0.281603 4.0944e-09 Final line search alpha, max atom move = 1 4.0944e-09 Iterations, force evaluations = 1150 2299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.714 | 33.714 | 33.714 | 0.0 | 89.72 Neigh | 1.935 | 1.935 | 1.935 | 0.0 | 5.15 Comm | 0.59722 | 0.59722 | 0.59722 | 0.0 | 1.59 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.0025547 | 0.0025547 | 0.0025547 | 0.0 | 0.01 Other | | 1.326 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 238 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 624206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624206 -198.18345 -198.18345 -7.1551703 8.6714389 10.704953 -40.841903 -198.18345 0 624300 -198.18373 -198.18373 -1.3076862 -2.0481578 -2.9825405 1.1076398 -198.18373 0 624400 -198.18375 -198.18375 0.47591071 -0.96720802 -0.11552768 2.5104678 -198.18375 0 624500 -198.18375 -198.18375 -0.6863457 -1.1098554 -1.1789074 0.22972571 -198.18375 0 624600 -198.18375 -198.18375 1.0826873 0.70287521 0.65035947 1.8948272 -198.18375 0 624700 -198.18376 -198.18376 0.25365067 0.12904048 0.13198087 0.49993067 -198.18376 0 624800 -198.18376 -198.18376 0.39154485 0.33989822 0.032726648 0.80200968 -198.18376 0 624900 -198.18376 -198.18376 0.042863409 0.075490547 0.061424468 -0.0083247863 -198.18376 0 625000 -198.18376 -198.18376 -0.0057971954 -0.0025635152 -0.0075289733 -0.0072990976 -198.18376 0 625100 -198.18376 -198.18376 0.025422799 0.013255727 0.025673808 0.037338861 -198.18376 0 625200 -198.18376 -198.18376 -0.01456148 -0.020125149 -0.026548782 0.0029894917 -198.18376 0 625300 -198.18376 -198.18376 -0.028779054 -0.025151661 -0.036375285 -0.024810217 -198.18376 0 625400 -198.18376 -198.18376 -0.0023058049 -0.00059059844 -0.004312471 -0.0020143452 -198.18376 0 625500 -198.18376 -198.18376 0.00042787779 0.0019533861 0.0016315343 -0.002301287 -198.18376 0 625600 -198.18376 -198.18376 0.0002499336 0.00010335321 0.00039051933 0.00025592825 -198.18376 0 625700 -198.18376 -198.18376 -0.0013629089 -0.0019712081 -0.00061874623 -0.0014987724 -198.18376 0 625800 -198.18376 -198.18376 -1.304736e-06 -3.135838e-06 -5.0703881e-07 -2.713311e-07 -198.18376 0 625900 -198.18376 -198.18376 5.2797515e-07 8.0374654e-07 1.8154948e-07 5.9862942e-07 -198.18376 0 626000 -198.18376 -198.18376 -4.8788152e-08 2.9849348e-08 -1.4873301e-07 -2.7480794e-08 -198.18376 0 626100 -198.18376 -198.18376 2.7577712e-09 5.9304846e-10 4.5706854e-09 3.1095797e-09 -198.18376 0 626119 -198.18376 -198.18376 -3.2737019e-09 -9.1691078e-10 -6.9791883e-09 -1.9250067e-09 -198.18376 0 Loop time of 61.7006 on 1 procs for 1913 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.183450582 -198.183756624 -198.183756624 Force two-norm initial, final = 0.179168 3.44514e-11 Force max component initial, final = 0.166438 2.84384e-11 Final line search alpha, max atom move = 1 2.84384e-11 Iterations, force evaluations = 1913 3823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.889 | 55.889 | 55.889 | 0.0 | 90.58 Neigh | 2.4266 | 2.4266 | 2.4266 | 0.0 | 3.93 Comm | 1.007 | 1.007 | 1.007 | 0.0 | 1.63 Output | 0.02122 | 0.02122 | 0.02122 | 0.0 | 0.03 Modify | 0.020578 | 0.020578 | 0.020578 | 0.0 | 0.03 Other | | 2.336 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 322 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626119 -198.19255 -198.19255 -2.1259784 -7.0789856 15.039743 -14.338693 -198.19255 0 626200 -198.1926 -198.1926 -0.1573859 -0.39603222 -0.74701764 0.67089214 -198.1926 0 626300 -198.1926 -198.1926 -0.36899333 -0.6949168 -0.73554036 0.32347718 -198.1926 0 626400 -198.1926 -198.1926 -0.16407347 -0.40008298 -0.40360352 0.31146608 -198.1926 0 626500 -198.1926 -198.1926 -0.020442389 -0.022655898 -0.0244755 -0.014195768 -198.1926 0 626600 -198.1926 -198.1926 -0.0083179242 -0.010262917 -0.0075682519 -0.0071226037 -198.1926 0 626700 -198.1926 -198.1926 0.021206328 0.012543865 0.024083246 0.026991872 -198.1926 0 626800 -198.1926 -198.1926 0.0010583828 0.00093479959 0.0010610492 0.0011792996 -198.1926 0 626843 -198.1926 -198.1926 -1.693576e-05 -9.1913475e-06 -1.1309161e-05 -3.030677e-05 -198.1926 0 Loop time of 22.4184 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 = -198.192549137 -198.192601663 -198.192601663 Force two-norm initial, final = 0.0905557 4.77575e-07 Force max component initial, final = 0.0612853 1.23502e-07 Final line search alpha, max atom move = 1 1.23502e-07 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.031 | 21.031 | 21.031 | 0.0 | 93.81 Neigh | 0.15297 | 0.15297 | 0.15297 | 0.0 | 0.68 Comm | 0.28431 | 0.28431 | 0.28431 | 0.0 | 1.27 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.01 Other | | 0.9485 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 626843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626843 -198.18575 -198.18575 0.93442236 -25.819096 18.85198 9.7703835 -198.18575 0 626900 -198.1858 -198.1858 -0.67312621 -0.9454485 0.051167684 -1.1250978 -198.1858 0 627000 -198.1858 -198.1858 -0.22687552 -0.39985393 -0.52226892 0.2414963 -198.1858 0 627100 -198.1858 -198.1858 -0.070850267 -0.23317562 -0.17989856 0.20052338 -198.1858 0 627200 -198.1858 -198.1858 -0.057008617 -0.16973567 -0.0075824966 0.0062923122 -198.1858 0 627300 -198.1858 -198.1858 -0.03340723 -0.082406686 -0.073651798 0.055836794 -198.1858 0 627400 -198.1858 -198.1858 -0.0037665031 -0.052548003 0.080608925 -0.039360431 -198.1858 0 627500 -198.1858 -198.1858 0.022970121 0.032287429 0.018459911 0.018163023 -198.1858 0 627520 -198.1858 -198.1858 -1.7040868e-05 -0.00014893841 0.00010502159 -7.205784e-06 -198.1858 0 Loop time of 21.0215 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.185754592 -198.185797985 -198.185797985 Force two-norm initial, final = 0.136706 2.05019e-06 Force max component initial, final = 0.105208 6.06999e-07 Final line search alpha, max atom move = 0.5 3.035e-07 Iterations, force evaluations = 677 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.851 | 19.851 | 19.851 | 0.0 | 94.43 Neigh | 0.073262 | 0.073262 | 0.073262 | 0.0 | 0.35 Comm | 0.29678 | 0.29678 | 0.29678 | 0.0 | 1.41 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.10 Other | | 0.7782 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 627520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627520 -198.16467 -198.16467 9.428365 -36.671931 22.404859 42.552167 -198.16467 0 627600 -198.16494 -198.16494 4.2935466 2.5955764 3.5208025 6.7642608 -198.16494 0 627700 -198.16496 -198.16496 -0.10403982 -1.3130946 -0.42722343 1.4281986 -198.16496 0 627800 -198.16496 -198.16496 -0.50192096 -0.74508873 -0.83198988 0.071315748 -198.16496 0 627900 -198.16496 -198.16496 0.45889491 0.69605789 -0.13109728 0.81172411 -198.16496 0 628000 -198.16496 -198.16496 0.2022694 0.072771851 0.033128503 0.50090784 -198.16496 0 628100 -198.16496 -198.16496 0.22922871 0.0727162 0.10074483 0.51422509 -198.16496 0 628200 -198.16497 -198.16497 0.18053037 0.089890222 0.079426719 0.37227416 -198.16497 0 628300 -198.16497 -198.16497 -0.092424591 -0.055376292 -0.055866467 -0.16603101 -198.16497 0 628400 -198.16497 -198.16497 -0.10589206 -0.06333367 -0.064762193 -0.1895803 -198.16497 0 628500 -198.16497 -198.16497 -0.11601835 -0.067275108 -0.067430067 -0.21334989 -198.16497 0 628600 -198.16497 -198.16497 0.0074558299 -0.00060294032 0.018681397 0.0042890327 -198.16497 0 628700 -198.16497 -198.16497 0.0071658394 0.020598376 -0.010155812 0.011054954 -198.16497 0 628800 -198.16497 -198.16497 0.0094526584 0.0042982184 0.0054303756 0.018629381 -198.16497 0 628900 -198.16497 -198.16497 0.0077587553 0.0095932401 0.0084724598 0.005210566 -198.16497 0 629000 -198.16497 -198.16497 7.012073e-07 -7.1904329e-06 -5.9022219e-06 1.5196277e-05 -198.16497 0 629100 -198.16497 -198.16497 8.8544019e-08 1.1763587e-07 8.8103205e-08 5.9892981e-08 -198.16497 0 629130 -198.16497 -198.16497 9.4100374e-10 3.9741392e-10 -1.3290417e-10 2.5585015e-09 -198.16497 0 Loop time of 51.1453 on 1 procs for 1610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.164669537 -198.164965546 -198.164965546 Force two-norm initial, final = 0.248426 2.52304e-11 Force max component initial, final = 0.173394 1.04242e-11 Final line search alpha, max atom move = 1 1.04242e-11 Iterations, force evaluations = 1610 3220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.466 | 46.466 | 46.466 | 0.0 | 90.85 Neigh | 1.3305 | 1.3305 | 1.3305 | 0.0 | 2.60 Comm | 0.84257 | 0.84257 | 0.84257 | 0.0 | 1.65 Output | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.00 Modify | 0.019815 | 0.019815 | 0.019815 | 0.0 | 0.04 Other | | 2.486 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 146 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 : 629130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629130 -198.13256 -198.13256 7.801252 -53.949693 23.387951 53.965499 -198.13256 0 629200 -198.13307 -198.13307 1.7590255 3.1036801 1.1852437 0.9881526 -198.13307 0 629300 -198.13311 -198.13311 -0.089809463 0.13083104 1.9992172 -2.3994766 -198.13311 0 629400 -198.13312 -198.13312 -0.31991028 -0.1695548 1.5130096 -2.3031857 -198.13312 0 629500 -198.13312 -198.13312 0.39372221 -0.025597712 0.76050974 0.44625461 -198.13312 0 629600 -198.13312 -198.13312 0.14991689 0.25834662 0.24727848 -0.055874439 -198.13312 0 629700 -198.13312 -198.13312 0.11224335 0.19753427 0.21319024 -0.073994451 -198.13312 0 629800 -198.13312 -198.13312 0.067853499 0.14810589 0.12902991 -0.073575306 -198.13312 0 629900 -198.13312 -198.13312 0.023454333 0.013029537 0.01278815 0.04454531 -198.13312 0 630000 -198.13312 -198.13312 0.00095544024 -0.0043010112 0.0063277245 0.00083960737 -198.13312 0 630100 -198.13312 -198.13312 -5.5075063e-05 0.00026068143 -0.00039304883 -3.285779e-05 -198.13312 0 630135 -198.13312 -198.13312 -0.00014987175 -3.7839011e-06 -0.00025675927 -0.00018907207 -198.13312 0 Loop time of 33.2624 on 1 procs for 1005 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.132564188 -198.133118982 -198.133118982 Force two-norm initial, final = 0.32856 1.8385e-06 Force max component initial, final = 0.2199 1.04614e-06 Final line search alpha, max atom move = 1 1.04614e-06 Iterations, force evaluations = 1005 2009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.285 | 29.285 | 29.285 | 0.0 | 88.04 Neigh | 2.1312 | 2.1312 | 2.1312 | 0.0 | 6.41 Comm | 0.52335 | 0.52335 | 0.52335 | 0.0 | 1.57 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0023034 | 0.0023034 | 0.0023034 | 0.0 | 0.01 Other | | 1.32 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 217 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630135 -198.09319 -198.09319 13.346125 -57.960817 24.121612 73.877581 -198.09319 0 630200 -198.09401 -198.09401 0.40546411 0.41336258 -2.0522597 2.8552894 -198.09401 0 630300 -198.09404 -198.09404 -0.76257971 -0.56704976 -0.19272604 -1.5279633 -198.09404 0 630400 -198.09405 -198.09405 -0.13190429 -0.12180526 -0.17956798 -0.094339618 -198.09405 0 630500 -198.09405 -198.09405 0.0071236767 0.036473914 -0.014644727 -0.00045815677 -198.09405 0 630600 -198.09405 -198.09405 0.011533327 0.19108887 -0.022432405 -0.13405648 -198.09405 0 630700 -198.09405 -198.09405 0.013937686 0.028791034 -0.0084512384 0.021473261 -198.09405 0 630800 -198.09405 -198.09405 -0.0023562839 -0.014238539 0.014211224 -0.0070415364 -198.09405 0 630900 -198.09405 -198.09405 0.0069567409 0.0089986499 0.0069931334 0.0048784395 -198.09405 0 630924 -198.09405 -198.09405 0.0015565223 0.0018393224 0.0024346137 0.00039563067 -198.09405 0 Loop time of 26.548 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.093189708 -198.094049059 -198.094049059 Force two-norm initial, final = 0.399337 1.83297e-05 Force max component initial, final = 0.301061 9.92077e-06 Final line search alpha, max atom move = 1 9.92077e-06 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.284 | 23.284 | 23.284 | 0.0 | 87.71 Neigh | 1.9585 | 1.9585 | 1.9585 | 0.0 | 7.38 Comm | 0.46368 | 0.46368 | 0.46368 | 0.0 | 1.75 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0017784 | 0.0017784 | 0.0017784 | 0.0 | 0.01 Other | | 0.8395 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 224 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630924 -198.06125 -198.06125 11.85623 -0.55613268 -24.151346 60.276168 -198.06125 0 631000 -198.06178 -198.06178 0.75323038 -1.1465604 -1.7390275 5.145279 -198.06178 0 631100 -198.0618 -198.0618 0.16989313 0.23813808 0.24525467 0.026286648 -198.0618 0 631200 -198.0618 -198.0618 -0.0088543736 0.046913989 0.066916944 -0.14039405 -198.0618 0 631300 -198.0618 -198.0618 0.0050485286 0.0035678199 0.022079056 -0.01050129 -198.0618 0 631400 -198.0618 -198.0618 0.030190755 0.035252988 0.015591415 0.039727864 -198.0618 0 631500 -198.0618 -198.0618 0.021815078 0.0022299574 0.049839376 0.013375902 -198.0618 0 631600 -198.0618 -198.0618 -0.0018973114 -0.0019437501 0.00021790286 -0.003966087 -198.0618 0 631700 -198.0618 -198.0618 0.0086823109 0.008849178 0.0044827748 0.01271498 -198.0618 0 631800 -198.0618 -198.0618 -0.0023332303 -0.0018556042 -0.00065943471 -0.004484652 -198.0618 0 631900 -198.0618 -198.0618 0.00077404061 -0.00069281016 -0.00042260086 0.0034375329 -198.0618 0 632000 -198.0618 -198.0618 -0.0018482501 0.0032836089 -0.0018931538 -0.0069352052 -198.0618 0 632100 -198.0618 -198.0618 0.004001717 0.0018936608 0.0016599894 0.0084515007 -198.0618 0 632200 -198.0618 -198.0618 -0.0086250495 -0.0080916 -0.0063475573 -0.011435991 -198.0618 0 632300 -198.0618 -198.0618 0.0018360692 0.0017565722 0.0013500542 0.0024015813 -198.0618 0 632306 -198.0618 -198.0618 0.00063930923 0.0024793958 -0.0010452178 0.00048374969 -198.0618 0 Loop time of 43.9138 on 1 procs for 1382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.061249767 -198.06180061 -198.06180061 Force two-norm initial, final = 0.268944 1.23588e-05 Force max component initial, final = 0.245663 1.01061e-05 Final line search alpha, max atom move = 1 1.01061e-05 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.202 | 40.202 | 40.202 | 0.0 | 91.55 Neigh | 1.0436 | 1.0436 | 1.0436 | 0.0 | 2.38 Comm | 0.68778 | 0.68778 | 0.68778 | 0.0 | 1.57 Output | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.00 Modify | 0.01924 | 0.01924 | 0.01924 | 0.0 | 0.04 Other | | 1.961 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 158 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 : 632306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632306 -198.0144 -198.0144 14.654646 -61.31471 18.722986 86.55566 -198.0144 0 632400 -198.01553 -198.01553 0.75154969 -0.78907951 3.8880698 -0.84434118 -198.01553 0 632500 -198.01556 -198.01556 2.2294446 -1.1306248 4.2978359 3.5211226 -198.01556 0 632600 -198.01556 -198.01556 0.16953568 0.093170421 0.21886169 0.19657493 -198.01556 0 632700 -198.01556 -198.01556 0.13182015 -0.080534192 0.097449808 0.37854483 -198.01556 0 632800 -198.01556 -198.01556 0.17947906 0.11163568 0.064928705 0.3618728 -198.01556 0 632900 -198.01556 -198.01556 0.16175703 0.078026588 0.11693434 0.29031017 -198.01556 0 633000 -198.01556 -198.01556 0.21116478 0.16811671 0.18944999 0.27592763 -198.01556 0 633100 -198.01556 -198.01556 -0.052269015 -0.041490178 -0.022940617 -0.092376249 -198.01556 0 633200 -198.01556 -198.01556 -0.10156138 -0.068888509 -0.047651861 -0.18814378 -198.01556 0 633300 -198.01556 -198.01556 -0.0098815116 -0.0050233052 -0.010066493 -0.014554736 -198.01556 0 633369 -198.01556 -198.01556 0.00011915174 0.00025567969 0.00069879627 -0.00059702073 -198.01556 0 Loop time of 34.417 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.014398564 -198.015563547 -198.015563547 Force two-norm initial, final = 0.444433 4.09898e-06 Force max component initial, final = 0.352808 2.84832e-06 Final line search alpha, max atom move = 1 2.84832e-06 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.606 | 30.606 | 30.606 | 0.0 | 88.93 Neigh | 1.1506 | 1.1506 | 1.1506 | 0.0 | 3.34 Comm | 0.83138 | 0.83138 | 0.83138 | 0.0 | 2.42 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.022709 | 0.022709 | 0.022709 | 0.0 | 0.07 Other | | 1.806 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 150 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 : 633369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633369 -197.96942 -197.96942 14.29356 -58.946457 17.705162 84.121974 -197.96942 0 633400 -197.97039 -197.97039 1.5694233 3.5274467 -0.68582965 1.8666528 -197.97039 0 633500 -197.97049 -197.97049 -3.1929654 -3.190202 -4.2112138 -2.1774804 -197.97049 0 633600 -197.9705 -197.9705 0.21687717 0.25447542 0.27034032 0.12581576 -197.9705 0 633700 -197.9705 -197.9705 0.094520768 0.15929086 0.1513642 -0.027092756 -197.9705 0 633800 -197.9705 -197.9705 0.1186859 0.064809934 0.071243475 0.22000428 -197.9705 0 633900 -197.9705 -197.9705 0.16601572 0.078727105 0.086737659 0.33258239 -197.9705 0 634000 -197.9705 -197.9705 0.061914074 0.040902378 0.043122732 0.10171711 -197.9705 0 634100 -197.9705 -197.9705 0.0020464971 0.0088466628 0.0044782198 -0.0071853912 -197.9705 0 634200 -197.9705 -197.9705 0.024174313 0.033096191 0.023730012 0.015696735 -197.9705 0 634300 -197.9705 -197.9705 0.0028896036 0.0032768447 0.0054166456 -2.4679365e-05 -197.9705 0 634400 -197.9705 -197.9705 0.00034888958 0.00045906648 0.00074273159 -0.00015512933 -197.9705 0 634500 -197.9705 -197.9705 -0.00016909496 -0.00011636525 0.00024282525 -0.00063374487 -197.9705 0 634600 -197.9705 -197.9705 0.00048503042 0.00013420683 0.00078810642 0.00053277802 -197.9705 0 634700 -197.9705 -197.9705 -0.00050602942 -0.0013038979 -0.00026373896 4.9548566e-05 -197.9705 0 634797 -197.9705 -197.9705 0.00048677863 0.00051122774 0.00050757169 0.00044153645 -197.9705 0 Loop time of 45.5993 on 1 procs for 1428 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.96941652 -197.970504928 -197.970504928 Force two-norm initial, final = 0.430259 3.46628e-06 Force max component initial, final = 0.342939 2.08506e-06 Final line search alpha, max atom move = 1 2.08506e-06 Iterations, force evaluations = 1428 2855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.457 | 41.457 | 41.457 | 0.0 | 90.92 Neigh | 1.8362 | 1.8362 | 1.8362 | 0.0 | 4.03 Comm | 0.58866 | 0.58866 | 0.58866 | 0.0 | 1.29 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.00 Modify | 0.0031462 | 0.0031462 | 0.0031462 | 0.0 | 0.01 Other | | 1.713 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 194 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634797 -197.9286 -197.9286 14.999593 -51.471964 16.169817 80.300926 -197.9286 0 634800 -197.92872 -197.92872 1.6128992 10.584818 -27.165627 21.419506 -197.92872 0 634900 -197.92947 -197.92947 -1.1004165 -0.11033114 -1.3564584 -1.8344598 -197.92947 0 635000 -197.92949 -197.92949 -1.8911301 -0.53531115 -0.35748537 -4.7805937 -197.92949 0 635100 -197.92951 -197.92951 -0.92293532 0.029471833 -0.025586281 -2.7726915 -197.92951 0 635200 -197.92952 -197.92952 0.35075888 0.64409668 0.56214414 -0.15396418 -197.92952 0 635300 -197.92952 -197.92952 -0.11891174 -0.048940996 -0.051445583 -0.25634865 -197.92952 0 635400 -197.92952 -197.92952 -0.12533639 -0.052903911 -0.074465749 -0.2486395 -197.92952 0 635500 -197.92952 -197.92952 0.0005172903 0.003602396 0.0033403454 -0.0053908705 -197.92952 0 635600 -197.92952 -197.92952 -0.010143235 0.0013818816 0.024497292 -0.05630888 -197.92952 0 635700 -197.92952 -197.92952 0.11307139 0.073438583 0.15418148 0.1115941 -197.92952 0 635800 -197.92952 -197.92952 -0.0020764999 0.031684207 -0.014462105 -0.023451601 -197.92952 0 635900 -197.92952 -197.92952 0.00049397494 0.010379534 -0.0026241545 -0.0062734549 -197.92952 0 636000 -197.92952 -197.92952 0.020305706 0.01372837 0.0099248768 0.037263871 -197.92952 0 636100 -197.92952 -197.92952 -0.0055211635 -0.0065198278 -0.005327169 -0.0047164936 -197.92952 0 636200 -197.92952 -197.92952 0.0031671329 0.0042190007 0.0047279101 0.00055448803 -197.92952 0 636300 -197.92952 -197.92952 0.00021025906 4.6450614e-05 0.001040912 -0.00045658548 -197.92952 0 636323 -197.92952 -197.92952 -0.0012218173 -0.001397386 0.00046797083 -0.0027360366 -197.92952 0 Loop time of 51.6756 on 1 procs for 1526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.928600974 -197.929516976 -197.929516976 Force two-norm initial, final = 0.399265 1.42723e-05 Force max component initial, final = 0.327409 1.11541e-05 Final line search alpha, max atom move = 1 1.11541e-05 Iterations, force evaluations = 1526 3052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.745 | 44.745 | 44.745 | 0.0 | 86.59 Neigh | 3.8678 | 3.8678 | 3.8678 | 0.0 | 7.48 Comm | 0.94837 | 0.94837 | 0.94837 | 0.0 | 1.84 Output | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.00 Modify | 0.0034423 | 0.0034423 | 0.0034423 | 0.0 | 0.01 Other | | 2.11 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 504 Dangerous builds = 413 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 636323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636323 -197.89422 -197.89422 12.876475 -42.423033 14.021276 67.031182 -197.89422 0 636400 -197.89484 -197.89484 0.69250955 0.62756238 0.46348186 0.98648442 -197.89484 0 636500 -197.89487 -197.89487 0.378933 0.44883736 0.45393165 0.23402998 -197.89487 0 636600 -197.89487 -197.89487 0.083426723 0.02467931 0.027315948 0.19828491 -197.89487 0 636700 -197.89487 -197.89487 0.24972835 0.25680638 0.27056005 0.22181863 -197.89487 0 636800 -197.89487 -197.89487 0.048612855 0.093025028 0.08700135 -0.034187813 -197.89487 0 636900 -197.89487 -197.89487 0.14453679 0.05337784 0.077694829 0.30253769 -197.89487 0 637000 -197.89487 -197.89487 0.14086589 0.090643719 0.069974977 0.26197899 -197.89487 0 637100 -197.89487 -197.89487 0.13583847 0.15571349 0.14542328 0.10637865 -197.89487 0 637200 -197.89487 -197.89487 0.10133281 0.080197833 0.05996871 0.1638319 -197.89487 0 637300 -197.89487 -197.89487 0.080910667 0.060726131 0.04122994 0.14077593 -197.89487 0 637400 -197.89487 -197.89487 0.054158639 0.049400668 0.032923437 0.080151811 -197.89487 0 637500 -197.89487 -197.89487 0.10198119 0.1186786 0.14902443 0.038240551 -197.89487 0 637600 -197.89487 -197.89487 0.0060717465 0.0087945999 0.0080127983 0.0014078413 -197.89487 0 637700 -197.89487 -197.89487 0.0041147619 0.0055274367 0.0053319355 0.0014849136 -197.89487 0 637800 -197.89487 -197.89487 2.3845544e-06 -0.00064766628 0.00014728643 0.00050753352 -197.89487 0 637805 -197.89487 -197.89487 -9.4592544e-06 -9.4855764e-06 -9.1576531e-06 -9.7345336e-06 -197.89487 0 Loop time of 47.1765 on 1 procs for 1482 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 = -197.894223392 -197.894868965 -197.894868965 Force two-norm initial, final = 0.332616 5.08124e-07 Force max component initial, final = 0.273344 1.09918e-07 Final line search alpha, max atom move = 0.5 5.4959e-08 Iterations, force evaluations = 1482 2962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.307 | 43.307 | 43.307 | 0.0 | 91.80 Neigh | 1.3082 | 1.3082 | 1.3082 | 0.0 | 2.77 Comm | 0.72024 | 0.72024 | 0.72024 | 0.0 | 1.53 Output | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.00 Modify | 0.0034144 | 0.0034144 | 0.0034144 | 0.0 | 0.01 Other | | 1.837 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 156 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 637805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637805 -197.86797 -197.86797 9.838337 -32.064338 10.033666 51.545683 -197.86797 0 637900 -197.86834 -197.86834 -0.16290393 -0.77166164 -0.021705748 0.3046556 -197.86834 0 638000 -197.86835 -197.86835 0.37025671 0.57487667 0.49009093 0.045802512 -197.86835 0 638100 -197.86835 -197.86835 0.1115062 0.091322495 0.0766569 0.16653921 -197.86835 0 638200 -197.86835 -197.86835 -0.041722782 -0.027626911 -0.079908271 -0.017633165 -197.86835 0 638300 -197.86835 -197.86835 0.10458795 0.094573158 0.11199877 0.10719193 -197.86835 0 638400 -197.86835 -197.86835 -0.037612672 -0.017849286 -0.021312433 -0.073676297 -197.86835 0 638500 -197.86835 -197.86835 -0.05329755 -0.11670574 -0.10759616 0.064409243 -197.86835 0 638600 -197.86835 -197.86835 -0.1080354 0.1244172 -0.330894 -0.1176294 -197.86835 0 638700 -197.86835 -197.86835 -0.032789284 -0.06963912 -0.070711716 0.041982986 -197.86835 0 638800 -197.86835 -197.86835 -0.0083098833 -0.026289456 -0.021774221 0.023134027 -197.86835 0 638900 -197.86835 -197.86835 0.019470646 0.022849569 0.022936096 0.012626274 -197.86835 0 639000 -197.86835 -197.86835 0.0093112808 0.021258374 0.018075197 -0.011399729 -197.86835 0 639100 -197.86835 -197.86835 -0.009050181 -0.049656147 -0.0020291826 0.024534787 -197.86835 0 639200 -197.86835 -197.86835 -0.0018626723 -0.0049521195 -3.3658634e-05 -0.00060223875 -197.86835 0 639300 -197.86835 -197.86835 -0.0018360577 -0.0022648154 -0.003329775 8.6417256e-05 -197.86835 0 639400 -197.86835 -197.86835 -0.0056181601 -0.012628908 -0.011370711 0.0071451388 -197.86835 0 639500 -197.86835 -197.86835 0.00066392717 0.000145783 0.00054342045 0.0013025781 -197.86835 0 639586 -197.86835 -197.86835 2.4903345e-07 -2.3785085e-06 4.6782743e-06 -1.5526655e-06 -197.86835 0 Loop time of 56.2382 on 1 procs for 1781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.867970233 -197.868349738 -197.868349738 Force two-norm initial, final = 0.2541 3.1072e-07 Force max component initial, final = 0.210223 6.08173e-08 Final line search alpha, max atom move = 0.5 3.04087e-08 Iterations, force evaluations = 1781 3560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.04 | 52.04 | 52.04 | 0.0 | 92.54 Neigh | 1.0742 | 1.0742 | 1.0742 | 0.0 | 1.91 Comm | 0.82501 | 0.82501 | 0.82501 | 0.0 | 1.47 Output | 0.00075841 | 0.00075841 | 0.00075841 | 0.0 | 0.00 Modify | 0.0039527 | 0.0039527 | 0.0039527 | 0.0 | 0.01 Other | | 2.294 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 639586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639586 -197.85099 -197.85099 5.8734243 -21.355655 5.8782371 33.097691 -197.85099 0 639600 -197.85111 -197.85111 1.8281548 0.94129391 0.86902047 3.67415 -197.85111 0 639700 -197.85115 -197.85115 0.75822309 0.1222582 0.98566635 1.1667447 -197.85115 0 639800 -197.85115 -197.85115 -0.10579128 -0.090638072 -0.16922189 -0.057513894 -197.85115 0 639900 -197.85115 -197.85115 -0.051906047 -0.12362879 -0.096167322 0.064077976 -197.85115 0 640000 -197.85115 -197.85115 -0.028976862 -0.085136239 -0.057254856 0.05546051 -197.85115 0 640100 -197.85115 -197.85115 -0.025185251 -0.10504217 -0.056513659 0.086000073 -197.85115 0 640200 -197.85115 -197.85115 0.0010954577 -0.032579334 -0.024530205 0.060395912 -197.85115 0 640300 -197.85115 -197.85115 -0.0055766802 0.0016423398 -0.0066484622 -0.011723918 -197.85115 0 640400 -197.85115 -197.85115 0.018466293 0.036303478 0.038938474 -0.019843073 -197.85115 0 640500 -197.85115 -197.85115 0.0062054245 0.012759363 0.01082017 -0.0049632596 -197.85115 0 640600 -197.85115 -197.85115 0.005452278 0.001329724 0.0032613302 0.01176578 -197.85115 0 640700 -197.85115 -197.85115 -0.016027651 -0.010668371 -0.018080508 -0.019334075 -197.85115 0 640800 -197.85115 -197.85115 -0.0055514804 -0.002328977 -0.0022350969 -0.012090367 -197.85115 0 640900 -197.85115 -197.85115 -0.004367299 -0.0029025169 -0.002644084 -0.007555296 -197.85115 0 641000 -197.85115 -197.85115 0.0019624126 0.0040385271 -0.0025255658 0.0043742765 -197.85115 0 641100 -197.85115 -197.85115 -0.00028430657 -0.00087333875 0.00071310653 -0.00069268748 -197.85115 0 641200 -197.85115 -197.85115 -2.2764486e-05 -9.5713193e-05 7.4967174e-05 -4.7547438e-05 -197.85115 0 641300 -197.85115 -197.85115 3.7228762e-05 -1.3192918e-05 4.6225052e-05 7.8654151e-05 -197.85115 0 641400 -197.85115 -197.85115 1.819137e-06 1.8783697e-06 2.0193549e-06 1.5596865e-06 -197.85115 0 641500 -197.85115 -197.85115 -6.001092e-10 -5.27564e-09 6.4650487e-09 -2.9897363e-09 -197.85115 0 641589 -197.85115 -197.85115 -3.5643577e-10 -2.8604776e-10 -5.8445365e-10 -1.988059e-10 -197.85115 0 Loop time of 62.5196 on 1 procs for 2003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.85098849 -197.85114795 -197.85114795 Force two-norm initial, final = 0.164505 6.85124e-12 Force max component initial, final = 0.134997 2.38388e-12 Final line search alpha, max atom move = 1 2.38388e-12 Iterations, force evaluations = 2003 4005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.334 | 58.334 | 58.334 | 0.0 | 93.31 Neigh | 0.86106 | 0.86106 | 0.86106 | 0.0 | 1.38 Comm | 0.77541 | 0.77541 | 0.77541 | 0.0 | 1.24 Output | 0.021186 | 0.021186 | 0.021186 | 0.0 | 0.03 Modify | 0.041155 | 0.041155 | 0.041155 | 0.0 | 0.07 Other | | 2.487 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 85 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641589 -197.84397 -197.84397 2.6697133 -8.9291851 2.698676 14.239649 -197.84397 0 641600 -197.84399 -197.84399 0.33351212 0.11637358 -0.12179684 1.0059596 -197.84399 0 641700 -197.844 -197.844 0.19655628 0.066568259 0.46801544 0.055085127 -197.844 0 641800 -197.844 -197.844 -0.063102759 -0.029404859 -0.034255561 -0.12564786 -197.844 0 641900 -197.844 -197.844 -0.069983453 -0.030070344 -0.042336498 -0.13754352 -197.844 0 642000 -197.844 -197.844 0.011691861 0.010602041 0.0021198492 0.022353691 -197.844 0 642100 -197.844 -197.844 0.013386248 0.015940414 0.016067641 0.0081506887 -197.844 0 642200 -197.844 -197.844 0.0028550982 0.007372852 0.006676357 -0.0054839144 -197.844 0 642300 -197.844 -197.844 -0.0016791663 -0.00013173731 -0.0019448174 -0.0029609443 -197.844 0 642382 -197.844 -197.844 0.005529292 0.0022546775 0.0019712669 0.012361932 -197.844 0 Loop time of 24.6679 on 1 procs for 793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.84396884 -197.844001406 -197.844001406 Force two-norm initial, final = 0.0703915 5.25078e-05 Force max component initial, final = 0.0580836 5.04235e-05 Final line search alpha, max atom move = 1 5.04235e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.392 | 23.392 | 23.392 | 0.0 | 94.83 Neigh | 0.05658 | 0.05658 | 0.05658 | 0.0 | 0.23 Comm | 0.35408 | 0.35408 | 0.35408 | 0.0 | 1.44 Output | 0.020796 | 0.020796 | 0.020796 | 0.0 | 0.08 Modify | 0.0017238 | 0.0017238 | 0.0017238 | 0.0 | 0.01 Other | | 0.8426 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 642382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642382 -197.84723 -197.84723 -0.89893027 4.3911155 -1.2750067 -5.8128997 -197.84723 0 642400 -197.84724 -197.84724 -0.9103343 -0.44860217 -1.3938957 -0.88850499 -197.84724 0 642500 -197.84724 -197.84724 0.063076415 -0.00027515666 0.025455495 0.16404891 -197.84724 0 642600 -197.84724 -197.84724 0.1552185 0.058130533 0.080131882 0.32739307 -197.84724 0 642700 -197.84724 -197.84724 0.14273882 0.073216409 0.07319444 0.28180561 -197.84724 0 642800 -197.84724 -197.84724 0.050699589 0.069053344 0.083495764 -0.0004503411 -197.84724 0 642900 -197.84724 -197.84724 0.080587177 0.15232007 0.12045837 -0.031016907 -197.84724 0 643000 -197.84724 -197.84724 0.029685832 0.063764167 0.051141999 -0.02584867 -197.84724 0 643100 -197.84724 -197.84724 0.013017242 0.0082310438 0.0090046458 0.021816035 -197.84724 0 643200 -197.84724 -197.84724 -0.024376506 -0.053447182 -0.049086988 0.029404653 -197.84724 0 643300 -197.84724 -197.84724 0.013378962 0.014625046 0.012071899 0.01343994 -197.84724 0 643400 -197.84724 -197.84724 -7.9693217e-05 -0.0008955065 0.00085694053 -0.00020051368 -197.84724 0 643483 -197.84724 -197.84724 -2.3621943e-05 -7.0067945e-05 0.00019864582 -0.00019944371 -197.84724 0 Loop time of 34.1848 on 1 procs for 1101 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.847233666 -197.847242918 -197.847242918 Force two-norm initial, final = 0.0307978 1.28737e-06 Force max component initial, final = 0.0237116 8.13566e-07 Final line search alpha, max atom move = 1 8.13566e-07 Iterations, force evaluations = 1101 2201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.137 | 32.137 | 32.137 | 0.0 | 94.01 Neigh | 0.13128 | 0.13128 | 0.13128 | 0.0 | 0.38 Comm | 0.29517 | 0.29517 | 0.29517 | 0.0 | 0.86 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.022786 | 0.022786 | 0.022786 | 0.0 | 0.07 Other | | 1.598 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643483 -197.86061 -197.86061 -4.6186148 14.23503 -3.1900034 -24.900871 -197.86061 0 643500 -197.86069 -197.86069 -0.26295721 -1.1876083 -0.013320053 0.41205673 -197.86069 0 643600 -197.8607 -197.8607 -0.36291432 -0.40075545 -1.0329679 0.34498043 -197.8607 0 643700 -197.8607 -197.8607 0.61094262 0.48697624 0.75751474 0.58833688 -197.8607 0 643800 -197.86071 -197.86071 0.16369918 0.23640108 0.16206934 0.092627125 -197.86071 0 643900 -197.86071 -197.86071 -0.040933034 -0.065258224 -0.040983989 -0.01655689 -197.86071 0 644000 -197.86071 -197.86071 -0.08571926 -0.021875465 -0.029468992 -0.20581332 -197.86071 0 644100 -197.86071 -197.86071 -0.064458917 -0.03020949 -0.039771866 -0.1233954 -197.86071 0 644200 -197.86071 -197.86071 0.031475288 0.052035099 0.049308021 -0.0069172542 -197.86071 0 644300 -197.86071 -197.86071 -0.047917847 -0.047239181 -0.047048457 -0.049465903 -197.86071 0 644400 -197.86071 -197.86071 -0.0016648715 -0.0041928559 -0.0028377912 0.0020360327 -197.86071 0 644403 -197.86071 -197.86071 -1.3709318e-05 5.5506341e-05 -8.3174463e-05 -1.3459831e-05 -197.86071 0 Loop time of 29.1225 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.860610762 -197.860705754 -197.860705754 Force two-norm initial, final = 0.119395 5.32952e-06 Force max component initial, final = 0.101572 1.28881e-06 Final line search alpha, max atom move = 0.5 6.44404e-07 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.954 | 26.954 | 26.954 | 0.0 | 92.55 Neigh | 0.55351 | 0.55351 | 0.55351 | 0.0 | 1.90 Comm | 0.38806 | 0.38806 | 0.38806 | 0.0 | 1.33 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0224 | 0.0224 | 0.0224 | 0.0 | 0.08 Other | | 1.204 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 60 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 : 644403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644403 -197.88356 -197.88356 -6.8233117 28.85089 -6.6336028 -42.687222 -197.88356 0 644500 -197.88381 -197.88381 8.6386295 14.065656 6.9418164 4.9084165 -197.88381 0 644600 -197.88382 -197.88382 0.041694675 0.73527687 -0.18752846 -0.42266439 -197.88382 0 644700 -197.88383 -197.88383 0.36288736 0.24819886 0.15302175 0.68744148 -197.88383 0 644800 -197.88383 -197.88383 -0.033517079 -0.0004465895 0.041860209 -0.14196486 -197.88383 0 644900 -197.88383 -197.88383 -0.052390667 -0.024148422 -0.027220616 -0.10580296 -197.88383 0 645000 -197.88383 -197.88383 -0.084551837 -0.033296591 -0.047391941 -0.17296698 -197.88383 0 645100 -197.88383 -197.88383 -0.042975355 -0.024311361 -0.028075609 -0.076539095 -197.88383 0 645200 -197.88383 -197.88383 -0.046473072 -0.11174208 -0.10281491 0.07513778 -197.88383 0 645300 -197.88383 -197.88383 -0.0071656111 -0.016425988 -0.015121044 0.010050199 -197.88383 0 645400 -197.88383 -197.88383 -0.017027576 -0.021876956 -0.021503828 -0.0077019453 -197.88383 0 645500 -197.88383 -197.88383 0.002019404 0.0031380595 0.0038126026 -0.00089244995 -197.88383 0 645600 -197.88383 -197.88383 5.4531093e-05 0.00014632298 1.2290741e-05 4.9795628e-06 -197.88383 0 645700 -197.88383 -197.88383 2.477981e-06 -4.2973016e-06 9.7752249e-06 1.9560197e-06 -197.88383 0 645800 -197.88383 -197.88383 1.6955082e-07 3.5088069e-07 -4.5401476e-07 6.1178653e-07 -197.88383 0 645836 -197.88383 -197.88383 -2.8013796e-07 -1.5876814e-07 -4.028012e-07 -2.7884453e-07 -197.88383 0 Loop time of 45.4424 on 1 procs for 1433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.883555184 -197.883827344 -197.883827344 Force two-norm initial, final = 0.214522 2.73691e-09 Force max component initial, final = 0.174115 1.64295e-09 Final line search alpha, max atom move = 1 1.64295e-09 Iterations, force evaluations = 1433 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.622 | 41.622 | 41.622 | 0.0 | 91.59 Neigh | 1.2198 | 1.2198 | 1.2198 | 0.0 | 2.68 Comm | 0.57991 | 0.57991 | 0.57991 | 0.0 | 1.28 Output | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.00 Modify | 0.043815 | 0.043815 | 0.043815 | 0.0 | 0.10 Other | | 1.976 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 645836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645836 -197.91507 -197.91507 -12.178797 37.057476 -12.488989 -61.104877 -197.91507 0 645900 -197.91554 -197.91554 -1.4928113 -4.0442214 5.9430002 -6.3772129 -197.91554 0 646000 -197.91559 -197.91559 0.45106937 -1.2185304 -1.7795969 4.3513354 -197.91559 0 646100 -197.9156 -197.9156 0.11467811 0.31355151 0.075825623 -0.045342805 -197.9156 0 646200 -197.91561 -197.91561 0.11136628 0.26464921 0.38367126 -0.31422162 -197.91561 0 646300 -197.91561 -197.91561 -0.10082773 -0.048864214 -0.015776213 -0.23784275 -197.91561 0 646400 -197.91561 -197.91561 -0.10448923 -0.033786873 -0.061380141 -0.21830066 -197.91561 0 646500 -197.91561 -197.91561 -0.081927826 -0.0059398487 -0.070893713 -0.16894992 -197.91561 0 646600 -197.91561 -197.91561 -0.0067821568 0.00085309179 -0.0022178831 -0.018981679 -197.91561 0 646700 -197.91561 -197.91561 -0.0081217078 -0.010058117 -0.0098241778 -0.0044828287 -197.91561 0 646800 -197.91561 -197.91561 0.0029221849 0.0019711994 0.002041351 0.0047540043 -197.91561 0 646900 -197.91561 -197.91561 0.0066122801 0.0077624627 0.0062502671 0.0058241106 -197.91561 0 647000 -197.91561 -197.91561 2.5156307e-06 0.0011521246 -0.0018265497 0.00068197201 -197.91561 0 647100 -197.91561 -197.91561 -0.00013274704 0.0019639654 -0.0027446331 0.00038242649 -197.91561 0 647172 -197.91561 -197.91561 -8.1789574e-07 5.2525525e-05 -4.2008646e-05 -1.2970566e-05 -197.91561 0 Loop time of 43.2785 on 1 procs for 1336 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.915073246 -197.915605839 -197.915605839 Force two-norm initial, final = 0.299452 1.24883e-06 Force max component initial, final = 0.24922 2.63885e-07 Final line search alpha, max atom move = 0.5 1.31942e-07 Iterations, force evaluations = 1336 2671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.261 | 39.261 | 39.261 | 0.0 | 90.72 Neigh | 1.7134 | 1.7134 | 1.7134 | 0.0 | 3.96 Comm | 0.50447 | 0.50447 | 0.50447 | 0.0 | 1.17 Output | 0.020857 | 0.020857 | 0.020857 | 0.0 | 0.05 Modify | 0.023364 | 0.023364 | 0.023364 | 0.0 | 0.05 Other | | 1.756 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 228 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647172 -197.95366 -197.95366 -12.868773 46.94537 -14.060913 -71.490777 -197.95366 0 647200 -197.95432 -197.95432 -5.5792893 0.43667923 -8.0308761 -9.1436711 -197.95432 0 647300 -197.95441 -197.95441 0.62247049 1.4609724 1.564473 -1.158034 -197.95441 0 647400 -197.95443 -197.95443 -0.017045235 0.057846456 0.080950679 -0.18993284 -197.95443 0 647500 -197.95444 -197.95444 -0.067091203 -0.35831578 -0.12242887 0.27947104 -197.95444 0 647600 -197.95444 -197.95444 0.11667223 0.19736666 0.17228168 -0.019631648 -197.95444 0 647700 -197.95444 -197.95444 0.053389533 0.09659131 0.097813078 -0.034235788 -197.95444 0 647800 -197.95444 -197.95444 0.052399487 0.10093515 0.098995076 -0.042731762 -197.95444 0 647900 -197.95444 -197.95444 -0.026329784 -0.034360108 -0.033199319 -0.011429924 -197.95444 0 648000 -197.95444 -197.95444 0.22563362 0.045504513 0.14505664 0.48633972 -197.95444 0 648100 -197.95444 -197.95444 0.074960199 0.051052397 0.046281797 0.1275464 -197.95444 0 648200 -197.95444 -197.95444 0.063887558 0.051357465 0.043937256 0.096367955 -197.95444 0 648300 -197.95444 -197.95444 -0.036282016 -0.05297057 0.0051011727 -0.060976652 -197.95444 0 648400 -197.95444 -197.95444 -0.002704579 -0.0075376576 0.0022301036 -0.002806183 -197.95444 0 648500 -197.95444 -197.95444 -0.0045158274 -0.0083966313 -0.006567328 0.0014164772 -197.95444 0 648600 -197.95444 -197.95444 0.012003652 0.013179632 0.013221086 0.0096102359 -197.95444 0 648700 -197.95444 -197.95444 -0.0050068418 -0.0032051141 -0.0048002271 -0.0070151843 -197.95444 0 648800 -197.95444 -197.95444 -0.010044986 -0.0080544182 -0.0027700454 -0.019310495 -197.95444 0 648812 -197.95444 -197.95444 -0.0036649504 -0.0025955588 0.002829994 -0.011229286 -197.95444 0 Loop time of 52.87 on 1 procs for 1640 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.953660091 -197.954437343 -197.954437343 Force two-norm initial, final = 0.357854 4.89114e-05 Force max component initial, final = 0.291545 4.57996e-05 Final line search alpha, max atom move = 1 4.57996e-05 Iterations, force evaluations = 1640 3279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.472 | 47.472 | 47.472 | 0.0 | 89.79 Neigh | 2.1 | 2.1 | 2.1 | 0.0 | 3.97 Comm | 1.049 | 1.049 | 1.049 | 0.0 | 1.98 Output | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.00 Modify | 0.0037038 | 0.0037038 | 0.0037038 | 0.0 | 0.01 Other | | 2.245 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 240 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648812 -197.99726 -197.99726 -16.402278 51.55969 -17.381731 -83.384795 -197.99726 0 648900 -197.99823 -197.99823 -1.0669766 0.96977752 2.5687584 -6.7394657 -197.99823 0 649000 -197.99827 -197.99827 0.22943927 1.0975443 -0.075178714 -0.3340478 -197.99827 0 649100 -197.99828 -197.99828 0.047040629 0.21092578 -0.11371371 0.043909818 -197.99828 0 649200 -197.99828 -197.99828 0.16150081 0.041935369 0.052775289 0.38979178 -197.99828 0 649300 -197.99828 -197.99828 0.14751841 0.080063006 0.073478753 0.28901348 -197.99828 0 649400 -197.99828 -197.99828 0.13665092 0.076504266 0.084960731 0.24848775 -197.99828 0 649500 -197.99828 -197.99828 0.12340589 0.072396829 0.083516714 0.21430413 -197.99828 0 649534 -197.99828 -197.99828 0.010206492 0.0074326031 0.0066685502 0.016518322 -197.99828 0 Loop time of 24.1933 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 = -197.997257724 -197.998281397 -197.998281397 Force two-norm initial, final = 0.410854 9.41352e-05 Force max component initial, final = 0.340004 6.73637e-05 Final line search alpha, max atom move = 1 6.73637e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.406 | 21.406 | 21.406 | 0.0 | 88.48 Neigh | 1.5634 | 1.5634 | 1.5634 | 0.0 | 6.46 Comm | 0.38186 | 0.38186 | 0.38186 | 0.0 | 1.58 Output | 0.00031137 | 0.00031137 | 0.00031137 | 0.0 | 0.00 Modify | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 0.01 Other | | 0.8401 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 198 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649534 -198.04336 -198.04336 -15.027551 55.814107 -18.038175 -82.858586 -198.04336 0 649600 -198.04439 -198.04439 4.3345759 1.1582506 0.97696647 10.868511 -198.04439 0 649700 -198.04444 -198.04444 -1.1498962 0.66301879 -2.8808168 -1.2318905 -198.04444 0 649800 -198.04447 -198.04447 2.1095933 0.60685781 3.1210495 2.6008726 -198.04447 0 649900 -198.04447 -198.04447 -0.086961086 -0.052784147 -0.033326069 -0.17477304 -198.04447 0 650000 -198.04447 -198.04447 0.1412826 0.24560587 0.19919168 -0.020949738 -198.04447 0 650100 -198.04447 -198.04447 0.13692308 0.24331526 0.26685333 -0.099399353 -198.04447 0 650200 -198.04447 -198.04447 0.10076306 0.21082747 0.17853789 -0.087076172 -198.04447 0 650300 -198.04447 -198.04447 0.0046115401 0.044752393 0.057035872 -0.087953645 -198.04447 0 650400 -198.04447 -198.04447 -0.011176826 -0.0046260751 -0.024217999 -0.004686402 -198.04447 0 650500 -198.04447 -198.04447 -0.0088121308 -0.013493036 -0.0094914086 -0.0034519482 -198.04447 0 650600 -198.04447 -198.04447 -0.021564697 -0.018836507 -0.011134211 -0.034723372 -198.04447 0 650700 -198.04447 -198.04447 -0.00095374354 -0.00046024346 -0.0042463993 0.0018454121 -198.04447 0 650800 -198.04447 -198.04447 3.3520962e-07 -1.9771742e-05 1.0165714e-05 1.0611657e-05 -198.04447 0 650849 -198.04447 -198.04447 -2.3430099e-06 -2.0847734e-06 -2.3379007e-06 -2.6063557e-06 -198.04447 0 Loop time of 43.6378 on 1 procs for 1315 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.043355046 -198.04447402 -198.04447402 Force two-norm initial, final = 0.419107 3.39325e-08 Force max component initial, final = 0.337805 1.06275e-08 Final line search alpha, max atom move = 1 1.06275e-08 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.491 | 38.491 | 38.491 | 0.0 | 88.21 Neigh | 2.6102 | 2.6102 | 2.6102 | 0.0 | 5.98 Comm | 0.84027 | 0.84027 | 0.84027 | 0.0 | 1.93 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.00 Modify | 0.019265 | 0.019265 | 0.019265 | 0.0 | 0.04 Other | | 1.677 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 311 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 650849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650849 -198.08864 -198.08864 -13.629034 56.283115 -18.446671 -78.723545 -198.08864 0 650900 -198.08958 -198.08958 -2.4468437 -8.2405222 -2.2773952 3.1773863 -198.08958 0 651000 -198.08968 -198.08968 -1.3229116 -0.76269544 0.99046296 -4.1965022 -198.08968 0 651100 -198.0897 -198.0897 0.35299795 0.19564486 0.49616063 0.36718836 -198.0897 0 651200 -198.0897 -198.0897 -0.131326 -0.21847151 -0.19572597 0.020219468 -198.0897 0 651300 -198.0897 -198.0897 -0.15871946 -0.33072443 -0.26424743 0.11881346 -198.0897 0 651400 -198.0897 -198.0897 0.14343791 0.21253688 0.14448733 0.073289534 -198.0897 0 651500 -198.0897 -198.0897 0.14761982 0.093317255 0.11339273 0.23614949 -198.0897 0 651600 -198.0897 -198.0897 0.026864332 0.077045693 0.037282639 -0.033735335 -198.0897 0 651700 -198.0897 -198.0897 0.0076628661 0.027674806 0.012390704 -0.017076911 -198.0897 0 651800 -198.0897 -198.0897 0.00653866 0.032241823 -0.0078945146 -0.004731328 -198.0897 0 651900 -198.0897 -198.0897 -0.0012618153 -0.00074926481 -0.0041867166 0.0011505357 -198.0897 0 652000 -198.0897 -198.0897 6.6896894e-07 -4.5636518e-06 8.3774295e-06 -1.806871e-06 -198.0897 0 652100 -198.0897 -198.0897 2.4177006e-06 9.9161145e-07 4.4504327e-06 1.8110576e-06 -198.0897 0 652200 -198.0897 -198.0897 -1.3899511e-06 4.3156239e-07 -4.031946e-06 -5.6946971e-07 -198.0897 0 652300 -198.0897 -198.0897 -2.5016523e-09 1.2647154e-08 -1.9348407e-08 -8.0370307e-10 -198.0897 0 652305 -198.0897 -198.0897 -3.407682e-09 8.1643275e-08 -8.899835e-08 -2.8679708e-09 -198.0897 0 Loop time of 46.7695 on 1 procs for 1456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.088640315 -198.089704914 -198.089704914 Force two-norm initial, final = 0.406709 5.37642e-10 Force max component initial, final = 0.320899 3.62789e-10 Final line search alpha, max atom move = 1 3.62789e-10 Iterations, force evaluations = 1456 2911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.32 | 42.32 | 42.32 | 0.0 | 90.49 Neigh | 1.7643 | 1.7643 | 1.7643 | 0.0 | 3.77 Comm | 0.72091 | 0.72091 | 0.72091 | 0.0 | 1.54 Output | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.00 Modify | 0.003222 | 0.003222 | 0.003222 | 0.0 | 0.01 Other | | 1.96 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 178 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 : 652305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652305 -198.1293 -198.1293 -12.26284 52.457418 -17.88738 -71.358558 -198.1293 0 652400 -198.13015 -198.13015 4.4157102 7.381852 8.1597599 -2.2944814 -198.13015 0 652500 -198.13017 -198.13017 -2.2059545 -2.8181669 -1.978659 -1.8210376 -198.13017 0 652600 -198.13017 -198.13017 -0.087458194 -0.029942417 0.036091228 -0.26852339 -198.13017 0 652700 -198.13017 -198.13017 0.0050951042 -0.029779028 -0.10927951 0.15434385 -198.13017 0 652800 -198.13017 -198.13017 -0.093859883 -0.16280308 -0.1886326 0.06985603 -198.13017 0 652900 -198.13017 -198.13017 -0.08504078 -0.20180349 -0.15781432 0.10449547 -198.13017 0 653000 -198.13017 -198.13017 -0.064586368 -0.12425581 -0.16876362 0.099260331 -198.13017 0 653100 -198.13017 -198.13017 -0.0056868671 0.025357504 0.036156066 -0.078574171 -198.13017 0 653200 -198.13017 -198.13017 -0.0080255579 -0.0011361638 -0.017456444 -0.0054840664 -198.13017 0 653300 -198.13017 -198.13017 -0.0066523355 -0.0085460972 -0.0050952755 -0.006315634 -198.13017 0 653400 -198.13017 -198.13017 -0.00072681527 -0.0043773076 0.0022465398 -4.9678036e-05 -198.13017 0 653500 -198.13017 -198.13017 0.00047629134 5.0265975e-05 0.00012574549 0.0012528626 -198.13017 0 653600 -198.13017 -198.13017 1.9054509e-06 1.1694078e-06 3.8359508e-06 7.1099421e-07 -198.13017 0 653700 -198.13017 -198.13017 1.2080152e-07 -6.1283599e-08 3.5391056e-07 6.9777595e-08 -198.13017 0 653800 -198.13017 -198.13017 3.6691042e-08 -4.4303972e-09 7.6627109e-08 3.7876415e-08 -198.13017 0 653819 -198.13017 -198.13017 2.5656994e-10 4.0681681e-11 -8.9368901e-10 1.6227171e-09 -198.13017 0 Loop time of 48.1232 on 1 procs for 1514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.129304334 -198.130173389 -198.130173389 Force two-norm initial, final = 0.372755 2.0112e-11 Force max component initial, final = 0.290836 6.61478e-12 Final line search alpha, max atom move = 1 6.61478e-12 Iterations, force evaluations = 1514 3028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.428 | 44.428 | 44.428 | 0.0 | 92.32 Neigh | 1.1859 | 1.1859 | 1.1859 | 0.0 | 2.46 Comm | 0.54541 | 0.54541 | 0.54541 | 0.0 | 1.13 Output | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.00 Modify | 0.0033388 | 0.0033388 | 0.0033388 | 0.0 | 0.01 Other | | 1.959 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 136 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 : 653819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653819 -198.16141 -198.16141 -10.942437 42.55907 -17.418135 -57.968247 -198.16141 0 653900 -198.16195 -198.16195 -0.39875177 -0.24494897 -0.39942712 -0.55187923 -198.16195 0 654000 -198.16197 -198.16197 -0.30309125 -0.36476008 -0.15328133 -0.39123235 -198.16197 0 654100 -198.16197 -198.16197 -1.4247209 -2.2304906 -1.859784 -0.18388801 -198.16197 0 654200 -198.16197 -198.16197 0.40309155 -0.0053839319 0.10738901 1.1072696 -198.16197 0 654300 -198.16197 -198.16197 0.14665793 0.07614532 0.062283315 0.30154515 -198.16197 0 654400 -198.16197 -198.16197 0.12396827 0.062827682 0.069556515 0.2395206 -198.16197 0 654500 -198.16197 -198.16197 0.12394375 0.072138777 0.068980853 0.23071163 -198.16197 0 654600 -198.16197 -198.16197 -0.027651544 -0.056388107 -0.05572317 0.029156644 -198.16197 0 654700 -198.16197 -198.16197 -0.031086557 -0.065351017 -0.067330595 0.039421941 -198.16197 0 654800 -198.16197 -198.16197 -0.036804146 -0.074606924 -0.073172971 0.037367458 -198.16197 0 654900 -198.16197 -198.16197 0.033334796 0.038498777 0.018782612 0.042723 -198.16197 0 654975 -198.16197 -198.16197 0.0072446009 0.0065672472 0.0095736073 0.0055929482 -198.16197 0 Loop time of 38.0229 on 1 procs for 1156 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 = -198.161406715 -198.161971756 -198.161971756 Force two-norm initial, final = 0.30501 5.33704e-05 Force max component initial, final = 0.236233 3.90167e-05 Final line search alpha, max atom move = 1 3.90167e-05 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.678 | 34.678 | 34.678 | 0.0 | 91.20 Neigh | 1.0572 | 1.0572 | 1.0572 | 0.0 | 2.78 Comm | 0.75655 | 0.75655 | 0.75655 | 0.0 | 1.99 Output | 0.00045347 | 0.00045347 | 0.00045347 | 0.0 | 0.00 Modify | 0.0026555 | 0.0026555 | 0.0026555 | 0.0 | 0.01 Other | | 1.528 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 138 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 : 654975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654975 -198.18134 -198.18134 -6.2375056 31.542353 -14.032973 -36.221897 -198.18134 0 655000 -198.18154 -198.18154 -0.60889912 -1.1642586 0.19294246 -0.85538126 -198.18154 0 655100 -198.18157 -198.18157 -0.59458105 -0.11795462 -1.7093714 0.043582913 -198.18157 0 655200 -198.18158 -198.18158 0.0070240127 -0.20696065 0.12419023 0.10384246 -198.18158 0 655300 -198.18158 -198.18158 -0.1729628 -0.068760123 -0.045395878 -0.40473241 -198.18158 0 655400 -198.18158 -198.18158 -0.057116302 -0.088585994 -0.094831367 0.012068454 -198.18158 0 655500 -198.18158 -198.18158 -0.13261084 -0.24848657 -0.019837827 -0.12950811 -198.18158 0 655600 -198.18158 -198.18158 0.013233893 0.015085046 0.011197063 0.013419572 -198.18158 0 655700 -198.18158 -198.18158 0.024521151 0.019217229 0.022079956 0.032266267 -198.18158 0 655800 -198.18158 -198.18158 -3.1739824e-05 -2.9175962e-05 -3.5775324e-05 -3.0268186e-05 -198.18158 0 655900 -198.18158 -198.18158 2.5090389e-07 -5.2795728e-06 -3.3781007e-06 9.4103852e-06 -198.18158 0 656000 -198.18158 -198.18158 5.4008091e-06 -9.4290377e-06 9.0013594e-06 1.6630106e-05 -198.18158 0 656100 -198.18158 -198.18158 2.8508687e-07 4.2275709e-07 1.5136866e-07 2.8113487e-07 -198.18158 0 656200 -198.18158 -198.18158 -1.2890998e-08 -2.4927578e-08 -1.307109e-08 -6.7432523e-10 -198.18158 0 656233 -198.18158 -198.18158 -5.8644866e-11 -1.2283179e-10 -7.3017169e-10 6.7706888e-10 -198.18158 0 Loop time of 41.8422 on 1 procs for 1258 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 = -198.181336962 -198.181581582 -198.181581582 Force two-norm initial, final = 0.205952 4.39207e-12 Force max component initial, final = 0.147598 2.97579e-12 Final line search alpha, max atom move = 1 2.97579e-12 Iterations, force evaluations = 1258 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.743 | 38.743 | 38.743 | 0.0 | 92.59 Neigh | 0.85749 | 0.85749 | 0.85749 | 0.0 | 2.05 Comm | 0.83611 | 0.83611 | 0.83611 | 0.0 | 2.00 Output | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.00 Modify | 0.023311 | 0.023311 | 0.023311 | 0.0 | 0.06 Other | | 1.382 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 113 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656233 -198.1864 -198.1864 0.28278913 17.470067 -10.436599 -6.1851007 -198.1864 0 656300 -198.18643 -198.18643 0.032872735 0.26240444 -0.21871617 0.054929928 -198.18643 0 656400 -198.18643 -198.18643 0.15170111 0.27407446 0.18817887 -0.0071500061 -198.18643 0 656500 -198.18643 -198.18643 0.085576324 0.15366729 0.20850166 -0.10543998 -198.18643 0 656600 -198.18643 -198.18643 -0.10450731 -0.22605998 -0.041304112 -0.046157843 -198.18643 0 656700 -198.18643 -198.18643 -0.0036742264 -0.0015185284 -0.0045302913 -0.0049738593 -198.18643 0 656800 -198.18643 -198.18643 0.00056631983 0.0073194589 0.062005073 -0.067625573 -198.18643 0 656900 -198.18643 -198.18643 0.0042260813 0.01150945 0.039791253 -0.038622459 -198.18643 0 657000 -198.18643 -198.18643 5.8508466e-05 5.0799021e-05 7.1070168e-06 0.00011761936 -198.18643 0 657100 -198.18643 -198.18643 1.0055573e-09 -3.4487322e-08 3.4505778e-08 2.9982167e-09 -198.18643 0 657200 -198.18643 -198.18643 1.3127992e-08 1.3053576e-08 2.7517001e-08 -1.1866015e-09 -198.18643 0 657280 -198.18643 -198.18643 -2.2831707e-10 -2.2432196e-10 -3.3483946e-10 -1.2578981e-10 -198.18643 0 Loop time of 33.9438 on 1 procs for 1047 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 = -198.186403087 -198.186427514 -198.186427514 Force two-norm initial, final = 0.0871761 2.29475e-12 Force max component initial, final = 0.0711885 1.36454e-12 Final line search alpha, max atom move = 1 1.36454e-12 Iterations, force evaluations = 1047 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.996 | 31.996 | 31.996 | 0.0 | 94.26 Neigh | 0.071395 | 0.071395 | 0.071395 | 0.0 | 0.21 Comm | 0.45994 | 0.45994 | 0.45994 | 0.0 | 1.36 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.0023518 | 0.0023518 | 0.0023518 | 0.0 | 0.01 Other | | 1.414 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 657280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657280 -198.1754 -198.1754 2.8802254 -1.0822923 -7.8559892 17.578958 -198.1754 0 657300 -198.17546 -198.17546 2.8223814 3.2018535 1.4202478 3.845043 -198.17546 0 657400 -198.17547 -198.17547 -0.58814314 -1.0520821 -0.90246003 0.19011275 -198.17547 0 657500 -198.17547 -198.17547 -0.51199404 -0.93741809 -1.0506168 0.45205275 -198.17547 0 657600 -198.17547 -198.17547 -0.18944247 -0.45854969 -0.43701515 0.32723743 -198.17547 0 657700 -198.17547 -198.17547 0.24306224 0.25590572 0.24151645 0.23176456 -198.17547 0 657800 -198.17547 -198.17547 0.00036758184 -0.021221983 0.026243436 -0.0039187079 -198.17547 0 657900 -198.17547 -198.17547 -0.019328787 -0.010568564 -0.03474266 -0.012675137 -198.17547 0 657956 -198.17547 -198.17547 -0.00021182081 -0.00027616795 -0.00020748553 -0.00015180895 -198.17547 0 Loop time of 22.5556 on 1 procs for 676 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.175403845 -198.175470847 -198.175470847 Force two-norm initial, final = 0.0803812 4.02961e-06 Force max component initial, final = 0.0716323 1.1254e-06 Final line search alpha, max atom move = 0.5 5.62698e-07 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.77 | 20.77 | 20.77 | 0.0 | 92.09 Neigh | 0.37859 | 0.37859 | 0.37859 | 0.0 | 1.68 Comm | 0.33551 | 0.33551 | 0.33551 | 0.0 | 1.49 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.042319 | 0.042319 | 0.042319 | 0.0 | 0.19 Other | | 1.029 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 657956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657956 -198.14899 -198.14899 8.6814792 -18.102524 -2.8628522 47.009814 -198.14899 0 658000 -198.14933 -198.14933 0.58365563 1.4790459 -1.9500912 2.2220121 -198.14933 0 658100 -198.14935 -198.14935 -0.27524433 -1.0750301 -1.4650537 1.7143508 -198.14935 0 658200 -198.14936 -198.14936 -0.45823642 -0.87949278 -0.87124171 0.37602521 -198.14936 0 658300 -198.14936 -198.14936 -0.27425718 -0.5753358 -0.59954917 0.35211343 -198.14936 0 658400 -198.14936 -198.14936 -0.098354512 -0.20122298 -0.20478989 0.11094933 -198.14936 0 658500 -198.14936 -198.14936 0.0027898682 -0.11328392 0.17780761 -0.056154087 -198.14936 0 658600 -198.14936 -198.14936 0.0087220874 0.010085412 0.0073675284 0.0087133219 -198.14936 0 658700 -198.14936 -198.14936 -0.0055190682 0.0020707761 0.0013156465 -0.019943627 -198.14936 0 658800 -198.14936 -198.14936 -0.00028115135 0.0011100903 -0.0005557709 -0.0013977735 -198.14936 0 658900 -198.14936 -198.14936 -1.1799221e-06 -1.0798634e-06 -1.2041619e-06 -1.2557412e-06 -198.14936 0 659000 -198.14936 -198.14936 -7.2184614e-09 2.6698093e-08 1.2221504e-09 -4.9575628e-08 -198.14936 0 659100 -198.14936 -198.14936 6.4563498e-09 6.4553518e-09 -2.1185049e-10 1.3125548e-08 -198.14936 0 659123 -198.14936 -198.14936 1.7850861e-10 -4.2784979e-10 -3.4307548e-10 1.3064511e-09 -198.14936 0 Loop time of 39.5789 on 1 procs for 1167 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 = -198.148994408 -198.149360055 -198.149360055 Force two-norm initial, final = 0.209205 1.16775e-11 Force max component initial, final = 0.191565 5.32321e-12 Final line search alpha, max atom move = 1 5.32321e-12 Iterations, force evaluations = 1167 2333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.863 | 35.863 | 35.863 | 0.0 | 90.61 Neigh | 1.7017 | 1.7017 | 1.7017 | 0.0 | 4.30 Comm | 0.75927 | 0.75927 | 0.75927 | 0.0 | 1.92 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.00 Modify | 0.002764 | 0.002764 | 0.002764 | 0.0 | 0.01 Other | | 1.252 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 162 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 : 659123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659123 -198.1096 -198.1096 13.298848 -32.168358 -0.49173383 72.556634 -198.1096 0 659200 -198.11039 -198.11039 -1.8480789 -3.4323243 -0.29798474 -1.8139276 -198.11039 0 659300 -198.11043 -198.11043 0.3305224 0.82892326 -0.3908995 0.55354345 -198.11043 0 659400 -198.11043 -198.11043 -0.11892238 -0.84175203 0.14027334 0.34471156 -198.11043 0 659500 -198.11044 -198.11044 -0.48316511 -1.1961353 -0.34358893 0.090228908 -198.11044 0 659600 -198.11044 -198.11044 -0.19470457 -0.075483957 -0.060226967 -0.44840277 -198.11044 0 659700 -198.11044 -198.11044 -0.16370764 -0.061219389 -0.069709097 -0.36019442 -198.11044 0 659800 -198.11044 -198.11044 -0.21092736 -0.099287827 -0.089356891 -0.44413738 -198.11044 0 659900 -198.11044 -198.11044 -0.21340378 -0.091399476 -0.090567228 -0.45824464 -198.11044 0 660000 -198.11044 -198.11044 -0.16034223 -0.079239143 -0.079360813 -0.32242674 -198.11044 0 660100 -198.11044 -198.11044 -0.11574103 -0.060120876 -0.059908059 -0.22719416 -198.11044 0 660200 -198.11044 -198.11044 -0.062756446 -0.073645678 -0.072917779 -0.041705882 -198.11044 0 660300 -198.11044 -198.11044 -0.05928267 -0.088659753 -0.083356209 -0.0058320486 -198.11044 0 660400 -198.11044 -198.11044 -0.0035640689 -0.033466388 -0.010700457 0.033474639 -198.11044 0 660500 -198.11044 -198.11044 0.0015578838 0.001202553 0.0017823658 0.0016887327 -198.11044 0 660531 -198.11044 -198.11044 -1.0744784e-06 5.3947585e-05 5.8654675e-05 -0.0001158257 -198.11044 0 Loop time of 47.0556 on 1 procs for 1408 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.109599365 -198.110437434 -198.110437434 Force two-norm initial, final = 0.32858 1.50093e-06 Force max component initial, final = 0.295691 4.71934e-07 Final line search alpha, max atom move = 0.5 2.35967e-07 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.43 | 43.43 | 43.43 | 0.0 | 92.30 Neigh | 1.1418 | 1.1418 | 1.1418 | 0.0 | 2.43 Comm | 0.73069 | 0.73069 | 0.73069 | 0.0 | 1.55 Output | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.00 Modify | 0.003299 | 0.003299 | 0.003299 | 0.0 | 0.01 Other | | 1.749 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 134 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 : 660531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660531 -198.06084 -198.06084 14.567889 -46.416977 3.0262966 87.094347 -198.06084 0 660600 -198.062 -198.062 -1.4832919 -1.9744218 -1.7172136 -0.75824038 -198.062 0 660700 -198.06207 -198.06207 1.1920991 -1.8602059 0.81427139 4.6222319 -198.06207 0 660800 -198.06208 -198.06208 -0.89887019 -1.2820374 -0.69896232 -0.71561087 -198.06208 0 660900 -198.06208 -198.06208 -0.50265928 -0.36496001 0.95858105 -2.1015989 -198.06208 0 661000 -198.06208 -198.06208 0.17764905 -0.060212127 0.29776928 0.29539 -198.06208 0 661100 -198.06208 -198.06208 0.13148705 0.077521059 0.055847765 0.26109233 -198.06208 0 661200 -198.06208 -198.06208 0.14957555 0.060380592 0.082680697 0.30566537 -198.06208 0 661300 -198.06208 -198.06208 -0.059300216 -0.12626904 -0.12089247 0.069260865 -198.06208 0 661400 -198.06208 -198.06208 -0.057116659 -0.12776495 -0.12998681 0.086401782 -198.06208 0 661500 -198.06208 -198.06208 -0.018158777 -0.056860438 -0.064067243 0.066451351 -198.06208 0 661600 -198.06208 -198.06208 0.016461661 0.0010059293 0.014903055 0.033475997 -198.06208 0 661700 -198.06208 -198.06208 0.0055686223 0.0069251905 -2.523278e-05 0.0098059091 -198.06208 0 661800 -198.06208 -198.06208 1.710606e-06 3.7407212e-05 4.9756508e-05 -8.2031902e-05 -198.06208 0 661900 -198.06208 -198.06208 -2.2791265e-06 -1.2388294e-06 -3.5716848e-06 -2.0268653e-06 -198.06208 0 661936 -198.06208 -198.06208 2.4849439e-07 1.320942e-06 -4.3364955e-07 -1.4180924e-07 -198.06208 0 Loop time of 48.3883 on 1 procs for 1405 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 = -198.060840299 -198.062079515 -198.062079515 Force two-norm initial, final = 0.408778 6.76539e-09 Force max component initial, final = 0.354954 5.38581e-09 Final line search alpha, max atom move = 1 5.38581e-09 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.163 | 43.163 | 43.163 | 0.0 | 89.20 Neigh | 2.2654 | 2.2654 | 2.2654 | 0.0 | 4.68 Comm | 1 | 1 | 1 | 0.0 | 2.07 Output | 0.00062203 | 0.00062203 | 0.00062203 | 0.0 | 0.00 Modify | 0.0032682 | 0.0032682 | 0.0032682 | 0.0 | 0.01 Other | | 1.956 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 238 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 661936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661936 -198.00675 -198.00675 19.819148 -51.205501 6.3255751 104.33737 -198.00675 0 662000 -198.00827 -198.00827 -0.13734074 -0.20582118 0.69178627 -0.89798732 -198.00827 0 662100 -198.00832 -198.00832 3.6685801 1.0735651 1.3473566 8.5848188 -198.00832 0 662200 -198.00833 -198.00833 0.30827565 0.11432313 0.37929522 0.43120859 -198.00833 0 662300 -198.00833 -198.00833 -0.027984588 -0.054826744 0.025263363 -0.054390382 -198.00833 0 662400 -198.00833 -198.00833 -0.18002039 -0.067906813 -0.12643795 -0.3457164 -198.00833 0 662500 -198.00833 -198.00833 -0.13566135 -0.098019906 -0.069492199 -0.23947194 -198.00833 0 662600 -198.00833 -198.00833 -0.059859463 -0.045349508 -0.052927165 -0.081301715 -198.00833 0 662700 -198.00833 -198.00833 0.0050074996 0.0066553981 0.0020049544 0.0063621464 -198.00833 0 662800 -198.00833 -198.00833 0.0093083083 -0.0017632098 0.01005516 0.019632975 -198.00833 0 662888 -198.00833 -198.00833 -0.0029714978 -0.0036817503 -0.0017083859 -0.0035243571 -198.00833 0 Loop time of 32.619 on 1 procs for 952 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 = -198.006752489 -198.008328138 -198.008328138 Force two-norm initial, final = 0.481303 2.28558e-05 Force max component initial, final = 0.425289 1.50145e-05 Final line search alpha, max atom move = 1 1.50145e-05 Iterations, force evaluations = 952 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.321 | 29.321 | 29.321 | 0.0 | 89.89 Neigh | 1.469 | 1.469 | 1.469 | 0.0 | 4.50 Comm | 0.54956 | 0.54956 | 0.54956 | 0.0 | 1.68 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.042926 | 0.042926 | 0.042926 | 0.0 | 0.13 Other | | 1.236 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 662888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662888 -197.95133 -197.95133 18.698618 -57.652123 7.888901 105.85907 -197.95133 0 662900 -197.9526 -197.9526 -3.8900395 31.076016 -11.917013 -30.829122 -197.9526 0 663000 -197.95292 -197.95292 -0.26578119 -2.4104812 1.6227698 -0.0096322315 -197.95292 0 663100 -197.95296 -197.95296 -0.94277312 -0.56498662 -1.1147622 -1.1485706 -197.95296 0 663200 -197.95297 -197.95297 -0.012925235 -0.11993233 0.24551509 -0.16435846 -197.95297 0 663300 -197.95297 -197.95297 0.14630634 0.082091267 0.069690642 0.28713712 -197.95297 0 663400 -197.95297 -197.95297 -0.098059756 -0.2033428 -0.10698881 0.016152339 -197.95297 0 663500 -197.95297 -197.95297 -0.0073585918 -0.032873275 -0.089881723 0.10067922 -197.95297 0 663600 -197.95297 -197.95297 -0.038740282 -0.098063852 -0.016294681 -0.0018623114 -197.95297 0 663700 -197.95297 -197.95297 -0.033913756 -0.07607043 -0.0729349 0.047264062 -197.95297 0 663800 -197.95297 -197.95297 0.0024382736 -0.048528752 -0.055550128 0.1113937 -197.95297 0 663900 -197.95297 -197.95297 -0.036729687 -0.033744728 -0.061192357 -0.015251977 -197.95297 0 664000 -197.95297 -197.95297 -0.017108691 -0.14742905 -0.016466158 0.11256914 -197.95297 0 664100 -197.95297 -197.95297 -0.059830624 -0.11178231 -0.098039517 0.030329951 -197.95297 0 664200 -197.95297 -197.95297 -0.025692851 -0.065908263 -0.057158923 0.045988634 -197.95297 0 664300 -197.95297 -197.95297 -0.037353751 -0.061034327 -0.055804961 0.0047780361 -197.95297 0 664400 -197.95297 -197.95297 -0.0097885689 -0.036494699 -0.03803215 0.045161142 -197.95297 0 664500 -197.95297 -197.95297 -0.0043653133 -0.026804216 -0.026119137 0.039827413 -197.95297 0 664600 -197.95297 -197.95297 -0.0088385232 -0.026583542 -0.024735156 0.024803128 -197.95297 0 664700 -197.95297 -197.95297 0.017307855 0.031817755 0.031946293 -0.011840483 -197.95297 0 664800 -197.95297 -197.95297 0.012785472 0.020361101 0.02596155 -0.0079662346 -197.95297 0 664900 -197.95297 -197.95297 -0.0048292938 -0.0012518834 -0.0061693615 -0.0070666366 -197.95297 0 665000 -197.95297 -197.95297 0.0011812419 0.00553153 -0.0032802839 0.0012924798 -197.95297 0 665007 -197.95297 -197.95297 3.5568604e-07 -2.6671498e-07 2.3045503e-06 -9.7077722e-07 -197.95297 0 Loop time of 71.5317 on 1 procs for 2119 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.951334379 -197.952971056 -197.952971056 Force two-norm initial, final = 0.499516 7.3171e-07 Force max component initial, final = 0.431574 1.94972e-07 Final line search alpha, max atom move = 0.5 9.74858e-08 Iterations, force evaluations = 2119 4238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.359 | 65.359 | 65.359 | 0.0 | 91.37 Neigh | 1.9812 | 1.9812 | 1.9812 | 0.0 | 2.77 Comm | 1.193 | 1.193 | 1.193 | 0.0 | 1.67 Output | 0.00099325 | 0.00099325 | 0.00099325 | 0.0 | 0.00 Modify | 0.0048299 | 0.0048299 | 0.0048299 | 0.0 | 0.01 Other | | 2.993 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 217 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665007 -197.89788 -197.89788 17.443717 -57.380581 7.4433474 102.26839 -197.89788 0 665100 -197.89936 -197.89936 -4.0964536 -4.7558585 -4.7559407 -2.7775616 -197.89936 0 665200 -197.89939 -197.89939 -0.66410384 -0.93374178 -0.46431986 -0.59424988 -197.89939 0 665300 -197.89939 -197.89939 -0.16543021 -0.17984766 -0.282441 -0.034001964 -197.89939 0 665400 -197.89939 -197.89939 0.015864423 -0.24382176 0.12498679 0.16642825 -197.89939 0 665500 -197.89939 -197.89939 0.069241305 0.0083529619 0.24392569 -0.044554731 -197.89939 0 665600 -197.89939 -197.89939 0.019121038 -0.10646061 -0.0042345163 0.16805824 -197.89939 0 665700 -197.89939 -197.89939 -0.060374041 -0.11358979 -0.09294127 0.025408932 -197.89939 0 665800 -197.89939 -197.89939 -0.17362406 0.32324131 -0.7248671 -0.11924639 -197.89939 0 665900 -197.89939 -197.89939 0.10495873 0.18258386 0.1913066 -0.059014271 -197.89939 0 666000 -197.89939 -197.89939 0.082277737 0.16969707 0.15371024 -0.076574093 -197.89939 0 666100 -197.89939 -197.89939 0.055591947 0.11046043 0.10511843 -0.048803018 -197.89939 0 666200 -197.89939 -197.89939 0.055045382 0.11256536 0.10810225 -0.05553147 -197.89939 0 666300 -197.89939 -197.89939 0.041575637 0.091046557 0.08833083 -0.054650475 -197.89939 0 666400 -197.89939 -197.89939 0.034042081 0.0809839 0.076729498 -0.055587156 -197.89939 0 666500 -197.89939 -197.89939 -0.054339637 -0.027766053 -0.02982769 -0.10542517 -197.89939 0 666600 -197.89939 -197.89939 -0.049176801 -0.041692634 -0.042335482 -0.063502288 -197.89939 0 666700 -197.89939 -197.89939 -0.046504023 -0.035224031 -0.036088537 -0.068199501 -197.89939 0 666800 -197.89939 -197.89939 0.0011012311 0.0010177606 0.0010247279 0.0012612046 -197.89939 0 666900 -197.89939 -197.89939 0.00066989903 -0.00031684635 -0.00012362373 0.0024501672 -197.89939 0 667000 -197.89939 -197.89939 0.00023982217 -6.6226414e-05 0.00086816282 -8.2469892e-05 -197.89939 0 667100 -197.89939 -197.89939 4.790295e-05 2.4951577e-06 5.3917312e-05 8.7296381e-05 -197.89939 0 667200 -197.89939 -197.89939 1.3976133e-05 2.5881928e-05 -1.8666358e-05 3.4712828e-05 -197.89939 0 667282 -197.89939 -197.89939 -5.7371603e-06 -4.6470284e-06 -9.8631293e-06 -2.7013231e-06 -197.89939 0 Loop time of 73.8835 on 1 procs for 2275 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 = -197.897876386 -197.899389458 -197.899389458 Force two-norm initial, final = 0.485897 4.58695e-08 Force max component initial, final = 0.416998 4.02182e-08 Final line search alpha, max atom move = 1 4.02182e-08 Iterations, force evaluations = 2275 4548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.418 | 68.418 | 68.418 | 0.0 | 92.60 Neigh | 1.321 | 1.321 | 1.321 | 0.0 | 1.79 Comm | 1.1668 | 1.1668 | 1.1668 | 0.0 | 1.58 Output | 0.017281 | 0.017281 | 0.017281 | 0.0 | 0.02 Modify | 0.0049279 | 0.0049279 | 0.0049279 | 0.0 | 0.01 Other | | 2.956 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 169 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 : 667282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667282 -197.84922 -197.84922 15.404714 -54.174038 7.0868289 93.301351 -197.84922 0 667300 -197.85029 -197.85029 -12.796816 -14.378991 -5.6002222 -18.411233 -197.85029 0 667400 -197.85044 -197.85044 0.53423961 -1.3413452 0.3833177 2.5607463 -197.85044 0 667500 -197.85046 -197.85046 0.28914681 0.38177733 0.19903792 0.28662517 -197.85046 0 667600 -197.85046 -197.85046 -0.11061593 -0.17200418 -0.13997446 -0.019869142 -197.85046 0 667700 -197.85046 -197.85046 0.064206032 0.02712289 0.031718551 0.13377666 -197.85046 0 667800 -197.85046 -197.85046 0.076314316 0.031450901 0.034104854 0.16338719 -197.85046 0 667900 -197.85046 -197.85046 0.091705729 0.042025648 0.046752223 0.18633932 -197.85046 0 668000 -197.85046 -197.85046 -0.042387179 -0.052764593 0.0034909195 -0.077887865 -197.85046 0 668100 -197.85046 -197.85046 0.049394046 0.013472021 0.034779312 0.099930804 -197.85046 0 668200 -197.85046 -197.85046 0.040299203 0.032629269 0.02818776 0.06008058 -197.85046 0 668300 -197.85046 -197.85046 -0.033963734 0.0011593992 0.016458486 -0.11950909 -197.85046 0 668400 -197.85046 -197.85046 -0.12519877 -0.054703144 -0.059009926 -0.26188324 -197.85046 0 668500 -197.85046 -197.85046 -0.093996593 -0.055679027 -0.05860258 -0.16770817 -197.85046 0 668600 -197.85046 -197.85046 -0.088208452 -0.053249663 -0.056125157 -0.15525054 -197.85046 0 668700 -197.85046 -197.85046 -0.0030579316 -0.00050941717 0.029037595 -0.037701972 -197.85046 0 668800 -197.85046 -197.85046 0.030535972 0.04184199 0.040937517 0.0088284104 -197.85046 0 668900 -197.85046 -197.85046 0.010617991 0.021007485 0.01991499 -0.0090685019 -197.85046 0 669000 -197.85046 -197.85046 0.01306939 0.019237823 0.018652992 0.0013173541 -197.85046 0 669035 -197.85046 -197.85046 0.0012531871 0.0014559522 0.0014453244 0.00085828472 -197.85046 0 Loop time of 55.9512 on 1 procs for 1753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.849215841 -197.850463442 -197.850463442 Force two-norm initial, final = 0.447062 1.02366e-05 Force max component initial, final = 0.380488 5.93992e-06 Final line search alpha, max atom move = 0.5 2.96996e-06 Iterations, force evaluations = 1753 3506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.186 | 51.186 | 51.186 | 0.0 | 91.48 Neigh | 1.466 | 1.466 | 1.466 | 0.0 | 2.62 Comm | 0.9338 | 0.9338 | 0.9338 | 0.0 | 1.67 Output | 0.021181 | 0.021181 | 0.021181 | 0.0 | 0.04 Modify | 0.024271 | 0.024271 | 0.024271 | 0.0 | 0.04 Other | | 2.32 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 178 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 : 669035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669035 -197.80759 -197.80759 15.299181 -44.625434 7.4454543 83.077524 -197.80759 0 669100 -197.8085 -197.8085 -1.1867754 -1.8057527 -1.4932346 -0.26133887 -197.8085 0 669200 -197.80852 -197.80852 -0.70698573 -1.1343773 -1.3830047 0.39642481 -197.80852 0 669300 -197.80853 -197.80853 0.31810834 0.80298763 0.24567477 -0.094337368 -197.80853 0 669400 -197.80853 -197.80853 -0.053163518 0.39427559 -0.77478344 0.22101729 -197.80853 0 669500 -197.80853 -197.80853 0.19362321 0.25012739 0.066162801 0.26457944 -197.80853 0 669600 -197.80853 -197.80853 -0.010860615 0.1551901 0.052320741 -0.24009269 -197.80853 0 669700 -197.80853 -197.80853 0.06476311 0.11844116 0.13997847 -0.064130304 -197.80853 0 669800 -197.80853 -197.80853 0.073818509 0.13333741 0.090457212 -0.0023390915 -197.80853 0 669900 -197.80853 -197.80853 0.063031272 0.13804083 0.10968738 -0.058634393 -197.80853 0 670000 -197.80853 -197.80853 0.021854728 0.06827058 0.078098165 -0.080804562 -197.80853 0 670100 -197.80853 -197.80853 0.0035763259 -0.0024211024 -0.011261981 0.024412061 -197.80853 0 670200 -197.80853 -197.80853 -0.044603607 -0.076459716 -0.077695162 0.020344057 -197.80853 0 670300 -197.80853 -197.80853 -0.034179928 -0.061701499 -0.053266059 0.012427773 -197.80853 0 670400 -197.80853 -197.80853 0.0010427109 0.00098633287 0.001033123 0.0011086768 -197.80853 0 670500 -197.80853 -197.80853 0.0022969455 0.0021804638 0.00053843833 0.0041719343 -197.80853 0 670600 -197.80853 -197.80853 3.9159755e-05 -8.651765e-06 -0.00091632283 0.0010424539 -197.80853 0 670700 -197.80853 -197.80853 -0.00065383632 -0.00056716194 -0.0013566597 -3.7687308e-05 -197.80853 0 670800 -197.80853 -197.80853 0.00095806654 0.0013085254 0.0014576001 0.00010807419 -197.80853 0 670900 -197.80853 -197.80853 -0.0002568953 -0.00050297594 -0.00025658209 -1.1127862e-05 -197.80853 0 671000 -197.80853 -197.80853 -2.9027383e-05 5.6257545e-06 -1.2743698e-05 -7.9964206e-05 -197.80853 0 671100 -197.80853 -197.80853 1.8246971e-05 9.5077819e-06 2.2272784e-05 2.2960348e-05 -197.80853 0 671200 -197.80853 -197.80853 -3.8485225e-08 -1.2327049e-07 -1.124463e-07 1.2026111e-07 -197.80853 0 671261 -197.80853 -197.80853 -2.4420585e-09 -7.4493498e-09 9.377719e-10 -8.1459758e-10 -197.80853 0 Loop time of 70.3517 on 1 procs for 2226 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.807594297 -197.808531928 -197.808531928 Force two-norm initial, final = 0.391042 3.1267e-11 Force max component initial, final = 0.338846 3.03945e-11 Final line search alpha, max atom move = 1 3.03945e-11 Iterations, force evaluations = 2226 4450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.196 | 65.196 | 65.196 | 0.0 | 92.67 Neigh | 1.2941 | 1.2941 | 1.2941 | 0.0 | 1.84 Comm | 0.94948 | 0.94948 | 0.94948 | 0.0 | 1.35 Output | 0.017255 | 0.017255 | 0.017255 | 0.0 | 0.02 Modify | 0.057788 | 0.057788 | 0.057788 | 0.0 | 0.08 Other | | 2.837 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 138 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 : 671261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671261 -197.77462 -197.77462 12.093747 -35.458741 6.1348823 65.6051 -197.77462 0 671300 -197.77516 -197.77516 0.27564795 3.4049992 -3.1091589 0.53110355 -197.77516 0 671400 -197.7752 -197.7752 -0.13035938 -0.57611473 -1.4083299 1.5933665 -197.7752 0 671500 -197.77521 -197.77521 0.097866923 -0.044317838 -0.084109732 0.42202834 -197.77521 0 671600 -197.77521 -197.77521 -0.14286957 -0.38393478 -0.047626899 0.0029529587 -197.77521 0 671700 -197.77521 -197.77521 -0.14152539 -0.22635042 -0.019382531 -0.17884324 -197.77521 0 671800 -197.77521 -197.77521 0.032601887 0.025077503 0.007342529 0.065385629 -197.77521 0 671900 -197.77521 -197.77521 0.061146476 0.023277409 0.043875906 0.11628611 -197.77521 0 672000 -197.77521 -197.77521 -0.0024502677 -0.0017633623 0.0010792564 -0.0066666971 -197.77521 0 672100 -197.77521 -197.77521 0.016863278 -0.0044125187 0.052709613 0.0022927393 -197.77521 0 672200 -197.77521 -197.77521 0.00038423634 0.00018585575 0.00062565114 0.00034120214 -197.77521 0 672300 -197.77521 -197.77521 0.0041908126 0.0099711977 0.0039473808 -0.0013461406 -197.77521 0 672400 -197.77521 -197.77521 -1.9501059e-08 -9.658009e-07 -1.25753e-06 2.1648277e-06 -197.77521 0 672500 -197.77521 -197.77521 -2.3317359e-08 -2.1882908e-08 -3.3335249e-08 -1.4733919e-08 -197.77521 0 672600 -197.77521 -197.77521 -2.2324424e-09 3.4094827e-09 7.5410243e-10 -1.0860912e-08 -197.77521 0 672601 -197.77521 -197.77521 1.0482585e-09 9.3433783e-10 1.6123766e-09 5.9806108e-10 -197.77521 0 Loop time of 42.6246 on 1 procs for 1340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.774621955 -197.775208731 -197.775208731 Force two-norm initial, final = 0.309379 9.74221e-12 Force max component initial, final = 0.267623 6.57768e-12 Final line search alpha, max atom move = 1 6.57768e-12 Iterations, force evaluations = 1340 2679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.686 | 39.686 | 39.686 | 0.0 | 93.10 Neigh | 1.1152 | 1.1152 | 1.1152 | 0.0 | 2.62 Comm | 0.45669 | 0.45669 | 0.45669 | 0.0 | 1.07 Output | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.00 Modify | 0.0029526 | 0.0029526 | 0.0029526 | 0.0 | 0.01 Other | | 1.364 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 672601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672601 -197.75149 -197.75149 9.3922318 -23.186865 4.7115118 46.652049 -197.75149 0 672700 -197.75178 -197.75178 -0.84008594 -1.2402687 -0.71760138 -0.56238769 -197.75178 0 672800 -197.75179 -197.75179 0.083794335 -0.44037406 -0.63826114 1.3300182 -197.75179 0 672900 -197.75179 -197.75179 0.078569952 0.18893626 0.12844053 -0.081666932 -197.75179 0 673000 -197.75179 -197.75179 0.11362826 0.18633454 0.17748398 -0.022933746 -197.75179 0 673100 -197.75179 -197.75179 0.14786178 0.28068263 0.26455532 -0.10165261 -197.75179 0 673200 -197.75179 -197.75179 0.063070321 0.13978332 0.13070021 -0.081272563 -197.75179 0 673300 -197.75179 -197.75179 0.044059068 0.11765013 0.10889098 -0.094363911 -197.75179 0 673400 -197.75179 -197.75179 0.15065108 0.13198633 0.13465933 0.18530758 -197.75179 0 673500 -197.75179 -197.75179 0.0027782278 0.0078837031 0.0069017621 -0.0064507818 -197.75179 0 673600 -197.75179 -197.75179 -0.0019525506 -0.0051277531 -0.0076775441 0.0069476454 -197.75179 0 673700 -197.75179 -197.75179 -1.3782832e-06 -2.4871492e-05 2.512939e-05 -4.3927476e-06 -197.75179 0 673800 -197.75179 -197.75179 -8.4702244e-09 1.1152197e-07 -1.2780102e-07 -9.1316179e-09 -197.75179 0 673900 -197.75179 -197.75179 -1.545301e-09 -6.4932159e-10 -2.0050384e-09 -1.981543e-09 -197.75179 0 673979 -197.75179 -197.75179 5.4543629e-10 -1.1571e-10 1.9698792e-09 -2.1786027e-10 -197.75179 0 Loop time of 43.5202 on 1 procs for 1378 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.751494301 -197.751788944 -197.751788944 Force two-norm initial, final = 0.21637 8.18563e-12 Force max component initial, final = 0.190331 8.03713e-12 Final line search alpha, max atom move = 1 8.03713e-12 Iterations, force evaluations = 1378 2756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.246 | 40.246 | 40.246 | 0.0 | 92.48 Neigh | 0.90057 | 0.90057 | 0.90057 | 0.0 | 2.07 Comm | 0.67471 | 0.67471 | 0.67471 | 0.0 | 1.55 Output | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.00 Modify | 0.023323 | 0.023323 | 0.023323 | 0.0 | 0.05 Other | | 1.675 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 673979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673979 -197.73898 -197.73898 4.3682341 -14.226991 2.0394273 25.292266 -197.73898 0 674000 -197.73906 -197.73906 -0.33689983 0.17766892 0.53898552 -1.7273539 -197.73906 0 674100 -197.73907 -197.73907 -0.9945244 -1.630376 -1.9910914 0.63789422 -197.73907 0 674200 -197.73907 -197.73907 0.015826423 -0.0551647 -0.2159318 0.31857577 -197.73907 0 674300 -197.73907 -197.73907 0.068843331 0.029763903 0.023853854 0.15291223 -197.73907 0 674400 -197.73907 -197.73907 0.067801406 0.12862802 0.13618512 -0.061408922 -197.73907 0 674500 -197.73907 -197.73907 0.046122067 0.10621709 0.098727568 -0.066578456 -197.73907 0 674600 -197.73907 -197.73907 0.029294595 0.084371167 0.070845639 -0.067333021 -197.73907 0 674700 -197.73907 -197.73907 -0.011830092 -0.0086173868 -0.011610388 -0.0152625 -197.73907 0 674800 -197.73907 -197.73907 0.019593321 0.022741714 0.027688953 0.0083492958 -197.73907 0 674900 -197.73907 -197.73907 0.0014394968 -0.01030195 -0.0078157983 0.022436239 -197.73907 0 675000 -197.73907 -197.73907 -0.0073917341 -0.0033449694 -0.0076424477 -0.011187785 -197.73907 0 675100 -197.73907 -197.73907 0.014566794 0.0093089429 0.012111317 0.022280121 -197.73907 0 675200 -197.73907 -197.73907 -0.0011463854 -0.00056404677 -0.0004495313 -0.0024255782 -197.73907 0 675300 -197.73907 -197.73907 5.4721737e-06 -3.8365009e-06 2.982342e-06 1.727068e-05 -197.73907 0 675400 -197.73907 -197.73907 2.7359364e-08 9.3371859e-08 8.009689e-08 -9.1390657e-08 -197.73907 0 675500 -197.73907 -197.73907 8.0793726e-10 3.8508911e-10 2.1594208e-09 -1.2069811e-10 -197.73907 0 675593 -197.73907 -197.73907 -1.3548308e-09 2.1187054e-10 -1.6289342e-09 -2.6474288e-09 -197.73907 0 Loop time of 50.6612 on 1 procs for 1614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.738979507 -197.739070382 -197.739070382 Force two-norm initial, final = 0.120325 1.30411e-11 Force max component initial, final = 0.103198 1.08017e-11 Final line search alpha, max atom move = 1 1.08017e-11 Iterations, force evaluations = 1614 3228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.647 | 47.647 | 47.647 | 0.0 | 94.05 Neigh | 0.42072 | 0.42072 | 0.42072 | 0.0 | 0.83 Comm | 0.84637 | 0.84637 | 0.84637 | 0.0 | 1.67 Output | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.00 Modify | 0.044201 | 0.044201 | 0.044201 | 0.0 | 0.09 Other | | 1.703 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675593 -197.73743 -197.73743 0.50302064 -2.0862973 0.14186409 3.4534951 -197.73743 0 675600 -197.73743 -197.73743 0.20886873 0.84608581 -0.78482765 0.56534803 -197.73743 0 675700 -197.73744 -197.73744 0.44616618 0.71732904 0.56667787 0.054491628 -197.73744 0 675800 -197.73744 -197.73744 0.079298266 0.017103272 -0.015375676 0.2361672 -197.73744 0 675900 -197.73744 -197.73744 0.07576809 0.049510763 -0.00012221213 0.17791572 -197.73744 0 676000 -197.73744 -197.73744 0.0090480526 -0.0061577664 0.0013901985 0.031911726 -197.73744 0 676100 -197.73744 -197.73744 0.042582375 0.021023548 0.030371465 0.076352112 -197.73744 0 676200 -197.73744 -197.73744 0.013484845 0.005876126 0.0096483285 0.024930081 -197.73744 0 676300 -197.73744 -197.73744 -0.00053234377 0.0012336631 -0.00042339891 -0.0024072954 -197.73744 0 676400 -197.73744 -197.73744 -0.0063084344 -0.0057066689 -0.0028382779 -0.010380356 -197.73744 0 676500 -197.73744 -197.73744 0.00042516177 0.00032037074 0.00021114182 0.00074397276 -197.73744 0 676600 -197.73744 -197.73744 0.00028737274 0.0003727765 -7.7588591e-05 0.00056693031 -197.73744 0 676685 -197.73744 -197.73744 -1.1577067e-06 2.7979589e-06 -7.425058e-06 1.153979e-06 -197.73744 0 Loop time of 33.7874 on 1 procs for 1092 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.737430548 -197.737436903 -197.737436903 Force two-norm initial, final = 0.0172984 1.20095e-06 Force max component initial, final = 0.0140917 2.69665e-07 Final line search alpha, max atom move = 0.5 1.34832e-07 Iterations, force evaluations = 1092 2183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.825 | 31.825 | 31.825 | 0.0 | 94.19 Neigh | 0.071415 | 0.071415 | 0.071415 | 0.0 | 0.21 Comm | 0.49652 | 0.49652 | 0.49652 | 0.0 | 1.47 Output | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.00 Modify | 0.022683 | 0.022683 | 0.022683 | 0.0 | 0.07 Other | | 1.371 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676685 -197.74685 -197.74685 -3.5614298 9.889916 -1.4950547 -19.079151 -197.74685 0 676700 -197.74689 -197.74689 0.49524662 1.0040534 0.50298591 -0.0212994 -197.74689 0 676800 -197.7469 -197.7469 -0.54533194 -0.59314831 -0.19921404 -0.84363348 -197.7469 0 676900 -197.7469 -197.7469 0.14316315 0.065624132 0.03103258 0.33283274 -197.7469 0 677000 -197.7469 -197.7469 0.12475834 0.035992026 0.065755007 0.27252799 -197.7469 0 677100 -197.7469 -197.7469 -0.032481978 0.057870499 0.06307227 -0.2183887 -197.7469 0 677200 -197.7469 -197.7469 -0.06122009 -0.11624573 -0.099245203 0.03183066 -197.7469 0 677300 -197.7469 -197.7469 0.0086088751 0.01163536 0.011206072 0.0029851936 -197.7469 0 677400 -197.7469 -197.7469 -0.00051540012 2.4514833e-06 0.0017269087 -0.0032755606 -197.7469 0 677500 -197.7469 -197.7469 -0.0041642033 -0.0050581727 -0.0013715302 -0.0060629072 -197.7469 0 677537 -197.7469 -197.7469 -3.2441346e-06 7.2813724e-05 -6.3513513e-05 -1.9032615e-05 -197.7469 0 Loop time of 27.0152 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.746848448 -197.746900351 -197.746900351 Force two-norm initial, final = 0.0890999 4.18471e-06 Force max component initial, final = 0.0778511 6.87025e-07 Final line search alpha, max atom move = 0.5 3.43513e-07 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.245 | 25.245 | 25.245 | 0.0 | 93.45 Neigh | 0.37514 | 0.37514 | 0.37514 | 0.0 | 1.39 Comm | 0.34216 | 0.34216 | 0.34216 | 0.0 | 1.27 Output | 0.016634 | 0.016634 | 0.016634 | 0.0 | 0.06 Modify | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.01 Other | | 1.035 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 677537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677537 -197.76696 -197.76696 -6.4634932 20.46742 -2.2256776 -37.632222 -197.76696 0 677600 -197.76715 -197.76715 -1.2387161 -1.0526307 -1.6964112 -0.96710623 -197.76715 0 677700 -197.76716 -197.76716 0.91517082 0.18151444 0.88214197 1.681856 -197.76716 0 677800 -197.76716 -197.76716 0.037711259 0.0070532922 0.042559019 0.063521466 -197.76716 0 677900 -197.76716 -197.76716 0.0018440114 0.00089249305 -0.012322295 0.016961836 -197.76716 0 678000 -197.76716 -197.76716 -0.021844059 -0.044692932 -0.033496748 0.012657503 -197.76716 0 678100 -197.76716 -197.76716 -0.022269823 -0.050357685 -0.031432977 0.014981194 -197.76716 0 678200 -197.76716 -197.76716 -0.032078585 -0.053754664 -0.054698772 0.01221768 -197.76716 0 678300 -197.76716 -197.76716 -0.00098834535 -0.00089578327 -0.0012455502 -0.00082370262 -197.76716 0 678400 -197.76716 -197.76716 0.0048437072 0.0067976075 0.0069491765 0.00078433762 -197.76716 0 678500 -197.76716 -197.76716 -3.475009e-05 0.00012300619 -0.0001226602 -0.00010459627 -197.76716 0 678600 -197.76716 -197.76716 -2.3252463e-07 -1.440148e-08 -2.473695e-07 -4.358029e-07 -197.76716 0 678628 -197.76716 -197.76716 4.2912242e-09 3.3773277e-07 1.9080056e-07 -5.1565965e-07 -197.76716 0 Loop time of 35.0337 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.766957425 -197.76716374 -197.76716374 Force two-norm initial, final = 0.177548 6.96234e-09 Force max component initial, final = 0.153549 2.10414e-09 Final line search alpha, max atom move = 1 2.10414e-09 Iterations, force evaluations = 1091 2179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.168 | 32.168 | 32.168 | 0.0 | 91.82 Neigh | 0.98203 | 0.98203 | 0.98203 | 0.0 | 2.80 Comm | 0.369 | 0.369 | 0.369 | 0.0 | 1.05 Output | 0.0004735 | 0.0004735 | 0.0004735 | 0.0 | 0.00 Modify | 0.022757 | 0.022757 | 0.022757 | 0.0 | 0.06 Other | | 1.492 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 108 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 : 678628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678628 -197.79707 -197.79707 -10.827125 30.878054 -4.8749307 -58.484499 -197.79707 0 678700 -197.79753 -197.79753 -1.6981966 -3.4002202 -1.3503523 -0.34401722 -197.79753 0 678800 -197.79754 -197.79754 -1.6016591 -3.953658 -1.8010399 0.9497205 -197.79754 0 678900 -197.79755 -197.79755 1.3144752 1.3773471 0.77821101 1.7878674 -197.79755 0 679000 -197.79755 -197.79755 -0.10887323 0.0059029694 0.004400189 -0.33692286 -197.79755 0 679100 -197.79755 -197.79755 -0.096372141 -0.066482378 -0.038583736 -0.18405031 -197.79755 0 679200 -197.79755 -197.79755 -0.06384988 -0.034553519 -0.065675905 -0.091320215 -197.79755 0 679300 -197.79755 -197.79755 -0.062802424 -0.05388818 -0.045316199 -0.089202893 -197.79755 0 679400 -197.79755 -197.79755 0.024056409 0.01255441 0.010770436 0.04884438 -197.79755 0 679500 -197.79755 -197.79755 0.0016820956 0.00098102255 0.0023906638 0.0016746005 -197.79755 0 679600 -197.79755 -197.79755 -0.00066007056 -0.0039423782 0.0059290203 -0.0039668538 -197.79755 0 679700 -197.79755 -197.79755 3.6834216e-05 -1.956404e-06 7.8014866e-06 0.00010465757 -197.79755 0 679772 -197.79755 -197.79755 -1.6067982e-07 -5.5287225e-08 -5.740947e-07 1.4734246e-07 -197.79755 0 Loop time of 36.767 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.797071359 -197.797548202 -197.797548202 Force two-norm initial, final = 0.274192 4.5781e-09 Force max component initial, final = 0.238615 2.34217e-09 Final line search alpha, max atom move = 0.5 1.17108e-09 Iterations, force evaluations = 1144 2287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.467 | 33.467 | 33.467 | 0.0 | 91.02 Neigh | 1.2929 | 1.2929 | 1.2929 | 0.0 | 3.52 Comm | 0.65389 | 0.65389 | 0.65389 | 0.0 | 1.78 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.0025473 | 0.0025473 | 0.0025473 | 0.0 | 0.01 Other | | 1.351 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 161 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679772 -197.83616 -197.83616 -11.958584 41.40184 -4.4353438 -72.842247 -197.83616 0 679800 -197.83683 -197.83683 -0.99349245 2.3397821 8.3678919 -13.688151 -197.83683 0 679900 -197.83692 -197.83692 -1.4521562 -2.9006108 1.1601283 -2.615986 -197.83692 0 680000 -197.83693 -197.83693 -0.10801821 -0.0094734335 -0.56580611 0.25122493 -197.83693 0 680100 -197.83694 -197.83694 0.99723442 0.25272137 1.7038639 1.035118 -197.83694 0 680200 -197.83694 -197.83694 0.032818782 -0.080532667 0.050815254 0.12817376 -197.83694 0 680300 -197.83694 -197.83694 -0.061425963 -0.093920756 -0.11348597 0.023128841 -197.83694 0 680400 -197.83694 -197.83694 -0.061757976 -0.11115148 -0.10811871 0.033996257 -197.83694 0 680500 -197.83694 -197.83694 0.1091499 0.053993202 0.11282815 0.16062835 -197.83694 0 680600 -197.83694 -197.83694 -0.057379783 -0.082731009 -0.086990424 -0.0024179158 -197.83694 0 680675 -197.83694 -197.83694 -0.0069652534 -0.016933836 -0.016764294 0.01280237 -197.83694 0 Loop time of 29.9528 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.836161839 -197.836940997 -197.836940997 Force two-norm initial, final = 0.347006 0.000113076 Force max component initial, final = 0.29716 6.90591e-05 Final line search alpha, max atom move = 1 6.90591e-05 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.715 | 26.715 | 26.715 | 0.0 | 89.19 Neigh | 1.6481 | 1.6481 | 1.6481 | 0.0 | 5.50 Comm | 0.43799 | 0.43799 | 0.43799 | 0.0 | 1.46 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0019498 | 0.0019498 | 0.0019498 | 0.0 | 0.01 Other | | 1.149 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 212 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 680675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680675 -197.8827 -197.8827 -14.5636 48.468188 -6.0305733 -86.128415 -197.8827 0 680700 -197.88362 -197.88362 8.4444532 11.45289 8.0792603 5.801209 -197.88362 0 680800 -197.88379 -197.88379 -0.46251374 -2.1022015 -2.0499536 2.7646139 -197.88379 0 680900 -197.88381 -197.88381 0.38223961 1.0170744 0.27164189 -0.14199743 -197.88381 0 681000 -197.88381 -197.88381 0.10152798 0.10719374 0.027237924 0.17015226 -197.88381 0 681100 -197.88381 -197.88381 0.075628721 0.12700449 0.099838776 4.2902097e-05 -197.88381 0 681200 -197.88381 -197.88381 0.067277212 0.12004363 0.12312115 -0.041333152 -197.88381 0 681300 -197.88381 -197.88381 0.039847025 0.07598555 0.076374231 -0.032818707 -197.88381 0 681400 -197.88381 -197.88381 -0.016854173 -0.040104901 -0.026163313 0.015705694 -197.88381 0 681500 -197.88381 -197.88381 -0.015430339 -0.038614579 -0.030758947 0.02308251 -197.88381 0 681600 -197.88381 -197.88381 0.0011303952 -0.00064676442 0.0021886622 0.0018492877 -197.88381 0 681700 -197.88381 -197.88381 -8.2475714e-05 0.0042800687 -0.0017754636 -0.0027520322 -197.88381 0 681800 -197.88381 -197.88381 0.00040742918 0.00040185752 0.00042346475 0.00039696526 -197.88381 0 681900 -197.88381 -197.88381 -2.2550481e-09 -1.6488024e-07 -1.8937966e-07 3.4749476e-07 -197.88381 0 682000 -197.88381 -197.88381 -8.1005647e-09 -6.5300282e-09 -2.0535279e-09 -1.5718138e-08 -197.88381 0 682100 -197.88381 -197.88381 6.6481012e-10 4.9089539e-10 4.9610405e-10 1.0074309e-09 -197.88381 0 682143 -197.88381 -197.88381 2.2099798e-09 9.6349632e-10 3.5695168e-09 2.0969263e-09 -197.88381 0 Loop time of 47.0338 on 1 procs for 1468 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.882704185 -197.883811087 -197.883811087 Force two-norm initial, final = 0.409483 1.74512e-11 Force max component initial, final = 0.351315 1.45594e-11 Final line search alpha, max atom move = 1 1.45594e-11 Iterations, force evaluations = 1468 2934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.759 | 42.759 | 42.759 | 0.0 | 90.91 Neigh | 1.4738 | 1.4738 | 1.4738 | 0.0 | 3.13 Comm | 0.88778 | 0.88778 | 0.88778 | 0.0 | 1.89 Output | 0.021068 | 0.021068 | 0.021068 | 0.0 | 0.04 Modify | 0.023636 | 0.023636 | 0.023636 | 0.0 | 0.05 Other | | 1.868 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 166 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682143 -197.93473 -197.93473 -18.233955 51.543983 -8.4917752 -97.754072 -197.93473 0 682200 -197.93601 -197.93601 3.5475088 6.1131472 4.5195968 0.0097824584 -197.93601 0 682300 -197.93611 -197.93611 1.3366423 -1.6593128 -0.87675193 6.5459916 -197.93611 0 682400 -197.93613 -197.93613 0.51437774 0.53164632 0.52735628 0.48413061 -197.93613 0 682500 -197.93614 -197.93614 -0.007555855 0.028312121 -0.074232651 0.023252965 -197.93614 0 682600 -197.93614 -197.93614 0.20203784 0.089379715 0.14894368 0.36779012 -197.93614 0 682700 -197.93614 -197.93614 0.1286699 0.065035817 0.043165857 0.27780802 -197.93614 0 682800 -197.93614 -197.93614 0.095602718 0.036269531 0.046369798 0.20416882 -197.93614 0 682900 -197.93614 -197.93614 0.081160125 0.031698786 0.038253578 0.17352801 -197.93614 0 683000 -197.93614 -197.93614 0.094091884 0.042125267 0.044980791 0.19516959 -197.93614 0 683100 -197.93614 -197.93614 0.057650311 0.027915806 0.028686363 0.11634876 -197.93614 0 683200 -197.93614 -197.93614 -0.051224844 -0.034007347 -0.038819309 -0.080847874 -197.93614 0 683300 -197.93614 -197.93614 -0.03869148 -0.020222337 -0.021267528 -0.074584574 -197.93614 0 683400 -197.93614 -197.93614 -0.034315919 -0.024024945 -0.024465726 -0.054457086 -197.93614 0 683500 -197.93614 -197.93614 -0.036354151 -0.02020691 -0.021702177 -0.067153367 -197.93614 0 683600 -197.93614 -197.93614 -0.028462795 -0.016787687 -0.017570805 -0.051029893 -197.93614 0 683700 -197.93614 -197.93614 -0.045919653 -0.046907606 -0.047755159 -0.043096194 -197.93614 0 683800 -197.93614 -197.93614 -0.00019708993 0.0017673084 -0.0022734331 -8.5145114e-05 -197.93614 0 683900 -197.93614 -197.93614 -9.5662011e-08 -7.1655971e-07 4.1354677e-07 1.6026909e-08 -197.93614 0 683902 -197.93614 -197.93614 2.0800753e-09 1.780786e-08 -1.2288123e-08 7.2048864e-10 -197.93614 0 Loop time of 56.9773 on 1 procs for 1759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.934726866 -197.9361392 -197.9361392 Force two-norm initial, final = 0.458261 5.78379e-10 Force max component initial, final = 0.398686 1.35238e-10 Final line search alpha, max atom move = 0.5 6.76191e-11 Iterations, force evaluations = 1759 3518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.419 | 51.419 | 51.419 | 0.0 | 90.24 Neigh | 2.4943 | 2.4943 | 2.4943 | 0.0 | 4.38 Comm | 0.75703 | 0.75703 | 0.75703 | 0.0 | 1.33 Output | 0.021419 | 0.021419 | 0.021419 | 0.0 | 0.04 Modify | 0.00386 | 0.00386 | 0.00386 | 0.0 | 0.01 Other | | 2.282 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 294 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683902 -197.98968 -197.98968 -17.225353 54.120674 -7.2570218 -98.53971 -197.98968 0 684000 -197.99112 -197.99112 1.5639843 1.2597004 4.8046139 -1.3723615 -197.99112 0 684100 -197.9912 -197.9912 -1.9898795 -0.4191949 -3.1376196 -2.4128241 -197.9912 0 684200 -197.99122 -197.99122 -0.045940468 -0.264136 0.072771459 0.053543135 -197.99122 0 684300 -197.99122 -197.99122 0.072231616 -0.0082144194 0.10976617 0.1151431 -197.99122 0 684400 -197.99122 -197.99122 -0.16789356 -0.30290945 -0.15064193 -0.050129286 -197.99122 0 684500 -197.99122 -197.99122 0.092660204 0.019561657 0.052986833 0.20543212 -197.99122 0 684600 -197.99122 -197.99122 0.10390641 0.06171574 0.048589929 0.20141357 -197.99122 0 684700 -197.99122 -197.99122 -0.068443925 -0.036165295 -0.042751339 -0.12641514 -197.99122 0 684800 -197.99122 -197.99122 -0.02341597 -0.010471673 -0.01151849 -0.048257747 -197.99122 0 684900 -197.99122 -197.99122 -0.064180369 -0.051269603 -0.042175227 -0.099096276 -197.99122 0 685000 -197.99122 -197.99122 0.030628873 0.017671988 0.018605394 0.055609238 -197.99122 0 685011 -197.99122 -197.99122 0.0035618935 0.0054861671 0.0048075663 0.00039194717 -197.99122 0 Loop time of 37.4056 on 1 procs for 1109 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 = -197.989675016 -197.991224504 -197.991224504 Force two-norm initial, final = 0.466072 3.74867e-05 Force max component initial, final = 0.401811 2.23604e-05 Final line search alpha, max atom move = 1 2.23604e-05 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.166 | 33.166 | 33.166 | 0.0 | 88.67 Neigh | 2.1233 | 2.1233 | 2.1233 | 0.0 | 5.68 Comm | 0.57516 | 0.57516 | 0.57516 | 0.0 | 1.54 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.0024681 | 0.0024681 | 0.0024681 | 0.0 | 0.01 Other | | 1.538 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 277 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685011 -198.0443 -198.0443 -17.71404 51.33903 -6.6756372 -97.805514 -198.0443 0 685100 -198.04575 -198.04575 3.4655251 3.1651989 4.3165615 2.914815 -198.04575 0 685200 -198.04582 -198.04582 3.6049394 1.7623149 7.7434444 1.3090588 -198.04582 0 685300 -198.04583 -198.04583 0.29032899 0.32170969 0.17745516 0.37182211 -198.04583 0 685400 -198.04583 -198.04583 -0.18456171 -0.44666706 0.43733221 -0.54435027 -198.04583 0 685500 -198.04584 -198.04584 0.11257157 0.21323449 0.16590841 -0.0414282 -198.04584 0 685600 -198.04584 -198.04584 0.10373635 0.17882389 0.21005593 -0.07767076 -198.04584 0 685700 -198.04584 -198.04584 0.070205898 0.14949398 0.12917088 -0.068047159 -198.04584 0 685800 -198.04584 -198.04584 -0.10409602 -0.059120016 -0.054176998 -0.19899106 -198.04584 0 685900 -198.04584 -198.04584 -0.058859053 -0.032838134 -0.036172848 -0.10756618 -198.04584 0 686000 -198.04584 -198.04584 0.29035474 0.11370111 0.27353067 0.48383244 -198.04584 0 686100 -198.04584 -198.04584 0.080004083 0.045144825 0.10887918 0.085988244 -198.04584 0 686200 -198.04584 -198.04584 0.068852967 0.12845541 0.12961274 -0.051509248 -198.04584 0 686300 -198.04584 -198.04584 0.023685933 0.039350209 0.0359955 -0.004287909 -198.04584 0 686400 -198.04584 -198.04584 0.050085377 0.097214741 0.059184344 -0.0061429533 -198.04584 0 686500 -198.04584 -198.04584 -0.098061121 -0.15018128 -0.16954378 0.025541694 -198.04584 0 686600 -198.04584 -198.04584 -0.0011525808 0.024959642 -0.040028341 0.011610957 -198.04584 0 686700 -198.04584 -198.04584 -0.0013118419 -0.00096394977 -0.0020818476 -0.00088972825 -198.04584 0 686800 -198.04584 -198.04584 0.00026984101 0.00025160628 0.00029086611 0.00026705063 -198.04584 0 686900 -198.04584 -198.04584 -1.1102424e-09 -1.2917358e-09 -3.5442144e-11 -2.0035492e-09 -198.04584 0 687000 -198.04584 -198.04584 -9.4317663e-10 1.2670683e-09 -1.6878327e-09 -2.4087655e-09 -198.04584 0 687100 -198.04584 -198.04584 -1.0723143e-09 6.7543046e-10 -7.1095845e-10 -3.1814149e-09 -198.04584 0 687116 -198.04584 -198.04584 -3.0352161e-09 -4.3405072e-09 7.0038541e-10 -5.4655265e-09 -198.04584 0 Loop time of 71.2112 on 1 procs for 2105 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 = -198.04430101 -198.045836211 -198.045836211 Force two-norm initial, final = 0.457822 2.93446e-11 Force max component initial, final = 0.398757 2.22876e-11 Final line search alpha, max atom move = 1 2.22876e-11 Iterations, force evaluations = 2105 4210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.793 | 64.793 | 64.793 | 0.0 | 90.99 Neigh | 2.4139 | 2.4139 | 2.4139 | 0.0 | 3.39 Comm | 0.97787 | 0.97787 | 0.97787 | 0.0 | 1.37 Output | 0.021218 | 0.021218 | 0.021218 | 0.0 | 0.03 Modify | 0.086709 | 0.086709 | 0.086709 | 0.0 | 0.12 Other | | 2.918 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 282 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 687116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687116 -198.09488 -198.09488 -16.006541 46.776341 -3.4817403 -91.314224 -198.09488 0 687200 -198.09614 -198.09614 -1.1490845 -0.9572429 -1.0640104 -1.4260001 -198.09614 0 687300 -198.0962 -198.0962 0.30790844 0.81410358 -0.0022368922 0.11185864 -198.0962 0 687400 -198.09621 -198.09621 0.64120669 2.6036279 -0.89593291 0.21592511 -198.09621 0 687500 -198.09621 -198.09621 0.18554207 0.19067321 0.16317583 0.20277717 -198.09621 0 687600 -198.09621 -198.09621 0.18190418 0.31293961 0.31819256 -0.085419615 -198.09621 0 687700 -198.09621 -198.09621 -0.16592713 -0.29967799 -0.22577999 0.027676597 -198.09621 0 687800 -198.09621 -198.09621 -0.050518842 0.070782833 -0.041489364 -0.18084999 -198.09621 0 687900 -198.09621 -198.09621 -0.084837667 -0.042257355 -0.051063405 -0.16119224 -198.09621 0 688000 -198.09621 -198.09621 -0.077619429 -0.056266362 -0.043459365 -0.13313256 -198.09621 0 688100 -198.09621 -198.09621 -0.076082566 -0.039724789 -0.0591366 -0.12938631 -198.09621 0 688200 -198.09621 -198.09621 0.0095364975 0.018569879 0.0083011939 0.0017384199 -198.09621 0 688300 -198.09621 -198.09621 0.016140433 0.026882264 0.021939392 -0.00040035611 -198.09621 0 688400 -198.09621 -198.09621 0.010095584 0.0168997 0.016745072 -0.003358019 -198.09621 0 688500 -198.09621 -198.09621 0.0081607333 0.014122739 0.014798638 -0.0044391776 -198.09621 0 688594 -198.09621 -198.09621 0.004340654 0.0064893847 0.0068878003 -0.00035522298 -198.09621 0 Loop time of 49.7306 on 1 procs for 1478 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.094879129 -198.096211457 -198.096211457 Force two-norm initial, final = 0.424546 4.06004e-05 Force max component initial, final = 0.372227 2.80754e-05 Final line search alpha, max atom move = 1 2.80754e-05 Iterations, force evaluations = 1478 2956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.376 | 45.376 | 45.376 | 0.0 | 91.24 Neigh | 1.3843 | 1.3843 | 1.3843 | 0.0 | 2.78 Comm | 0.7918 | 0.7918 | 0.7918 | 0.0 | 1.59 Output | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.00 Modify | 0.0034754 | 0.0034754 | 0.0034754 | 0.0 | 0.01 Other | | 2.175 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 180 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688594 -198.13741 -198.13741 -13.80513 36.55747 -1.5112203 -76.461641 -198.13741 0 688600 -198.13801 -198.13801 6.6968708 2.6860078 1.753306 15.651299 -198.13801 0 688700 -198.13834 -198.13834 -0.15027951 0.55414802 -1.0098621 0.0048755937 -198.13834 0 688800 -198.13835 -198.13835 0.35551981 1.023759 0.67384499 -0.63104453 -198.13835 0 688900 -198.13836 -198.13836 0.29182884 0.17507984 0.077075531 0.62333114 -198.13836 0 689000 -198.13836 -198.13836 0.26609633 0.81375008 0.25815953 -0.27362063 -198.13836 0 689100 -198.13836 -198.13836 0.12571673 0.074714624 0.10651521 0.19592035 -198.13836 0 689200 -198.13836 -198.13836 0.014828379 0.03077112 0.011248887 0.0024651314 -198.13836 0 689300 -198.13836 -198.13836 -0.00049514586 -0.0034969065 -0.004213876 0.006225345 -198.13836 0 689400 -198.13836 -198.13836 0.017087758 0.056883579 0.0040205072 -0.009640811 -198.13836 0 689500 -198.13836 -198.13836 -4.7302726e-06 -0.00027923632 0.00023658077 2.8464732e-05 -198.13836 0 689600 -198.13836 -198.13836 1.8939198e-07 2.0365956e-06 1.7804984e-06 -3.2489181e-06 -198.13836 0 689700 -198.13836 -198.13836 1.9952717e-08 9.1511388e-08 -1.7163573e-08 -1.4489665e-08 -198.13836 0 689725 -198.13836 -198.13836 -1.626407e-08 -1.6534233e-08 2.6006344e-09 -3.4858612e-08 -198.13836 0 Loop time of 36.2085 on 1 procs for 1131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.137410077 -198.13835892 -198.13835892 Force two-norm initial, final = 0.350698 1.63329e-10 Force max component initial, final = 0.311635 1.42103e-10 Final line search alpha, max atom move = 1 1.42103e-10 Iterations, force evaluations = 1131 2259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.052 | 33.052 | 33.052 | 0.0 | 91.28 Neigh | 1.4179 | 1.4179 | 1.4179 | 0.0 | 3.92 Comm | 0.47249 | 0.47249 | 0.47249 | 0.0 | 1.30 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.0025158 | 0.0025158 | 0.0025158 | 0.0 | 0.01 Other | | 1.263 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 148 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 : 689725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689725 -198.16821 -198.16821 -10.293992 22.563352 0.6956573 -54.140984 -198.16821 0 689800 -198.16869 -198.16869 -1.7345924 -1.8836751 -2.5017404 -0.81836167 -198.16869 0 689900 -198.16871 -198.16871 0.045745023 0.17022344 -0.35719098 0.32420261 -198.16871 0 690000 -198.16871 -198.16871 0.26312609 0.41735618 0.48299951 -0.11097741 -198.16871 0 690100 -198.16871 -198.16871 -0.19510039 -0.016728064 -0.12812786 -0.44044525 -198.16871 0 690200 -198.16871 -198.16871 -0.2666977 0.027861401 -0.088489484 -0.73946501 -198.16871 0 690300 -198.16871 -198.16871 0.03624052 0.040294209 0.036685676 0.031741676 -198.16871 0 690400 -198.16871 -198.16871 -0.00020534378 -0.014349899 0.036076849 -0.022342981 -198.16871 0 690500 -198.16871 -198.16871 1.1216892e-05 -0.00011145955 -5.505782e-05 0.00020016805 -198.16871 0 690543 -198.16871 -198.16871 -1.1866963e-05 -1.1110957e-05 -2.2332092e-05 -2.1578406e-06 -198.16871 0 Loop time of 26.1477 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168210771 -198.168708001 -198.168708001 Force two-norm initial, final = 0.243045 1.024e-07 Force max component initial, final = 0.22065 9.10082e-08 Final line search alpha, max atom move = 1 9.10082e-08 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.207 | 24.207 | 24.207 | 0.0 | 92.58 Neigh | 0.47115 | 0.47115 | 0.47115 | 0.0 | 1.80 Comm | 0.41508 | 0.41508 | 0.41508 | 0.0 | 1.59 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0018008 | 0.0018008 | 0.0018008 | 0.0 | 0.01 Other | | 1.053 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 690543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690543 -198.18434 -198.18434 -5.3626804 6.7023755 3.934361 -26.724778 -198.18434 0 690600 -198.18446 -198.18446 0.63324333 1.5874007 2.5234039 -2.2110746 -198.18446 0 690700 -198.18447 -198.18447 0.46929381 -0.13281607 0.020412234 1.5202853 -198.18447 0 690800 -198.18447 -198.18447 1.0523202 0.58201702 0.51444919 2.0604945 -198.18447 0 690900 -198.18448 -198.18448 0.0177233 0.075278224 0.047310117 -0.06941844 -198.18448 0 691000 -198.18448 -198.18448 0.068931489 0.11921029 0.13039575 -0.042811574 -198.18448 0 691100 -198.18448 -198.18448 0.06072995 0.054098927 0.05040287 0.077688053 -198.18448 0 691200 -198.18448 -198.18448 -0.00046378218 -0.041050795 0.053043223 -0.013383774 -198.18448 0 691300 -198.18448 -198.18448 -0.0013589019 -0.0031375836 -0.0011142085 0.00017508654 -198.18448 0 691400 -198.18448 -198.18448 -0.0053680097 -0.0018394522 -0.0025743973 -0.01169018 -198.18448 0 691500 -198.18448 -198.18448 -0.0015843457 0.00061956882 -0.0014040663 -0.0039685395 -198.18448 0 691600 -198.18448 -198.18448 0.036411676 0.038362393 0.03287472 0.037997916 -198.18448 0 691700 -198.18448 -198.18448 -9.3023612e-07 2.2591057e-05 -2.4894314e-05 -4.8745148e-07 -198.18448 0 691800 -198.18448 -198.18448 -1.0689305e-08 1.971322e-07 4.4496364e-07 -6.7416375e-07 -198.18448 0 691866 -198.18448 -198.18448 1.0379119e-08 2.6725773e-07 -2.3965621e-06 2.1604417e-06 -198.18448 0 Loop time of 42.3858 on 1 procs for 1323 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184339686 -198.184475982 -198.184475982 Force two-norm initial, final = 0.115836 1.33112e-08 Force max component initial, final = 0.108906 9.76565e-09 Final line search alpha, max atom move = 1 9.76565e-09 Iterations, force evaluations = 1323 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.316 | 38.316 | 38.316 | 0.0 | 90.40 Neigh | 1.5075 | 1.5075 | 1.5075 | 0.0 | 3.56 Comm | 0.79948 | 0.79948 | 0.79948 | 0.0 | 1.89 Output | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.00 Modify | 0.043653 | 0.043653 | 0.043653 | 0.0 | 0.10 Other | | 1.719 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 174 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691866 -198.18446 -198.18446 -0.53492951 -9.70121 9.5356744 -1.4392529 -198.18446 0 691900 -198.18447 -198.18447 -0.88697062 -0.37923545 -1.3782183 -0.90345815 -198.18447 0 692000 -198.18447 -198.18447 0.12919499 0.2226848 0.20189638 -0.03699622 -198.18447 0 692100 -198.18447 -198.18447 0.039378478 0.27070011 -0.31805032 0.16548564 -198.18447 0 692200 -198.18447 -198.18447 0.03511209 0.026847093 -0.11848682 0.196976 -198.18447 0 692300 -198.18447 -198.18447 0.017027076 0.020517805 0.018059239 0.012504183 -198.18447 0 692400 -198.18447 -198.18447 -0.00087305855 0.0011246594 0.0040583876 -0.0078022227 -198.18447 0 692500 -198.18447 -198.18447 -3.1317123e-05 -3.400089e-05 -4.9829875e-05 -1.0120602e-05 -198.18447 0 692572 -198.18447 -198.18447 5.5215351e-09 4.780394e-09 8.933107e-09 2.8511042e-09 -198.18447 0 Loop time of 21.6729 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.184460937 -198.184472823 -198.184472823 Force two-norm initial, final = 0.056108 2.0176e-09 Force max component initial, final = 0.0395313 4.3573e-10 Final line search alpha, max atom move = 0.5 2.17865e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.374 | 20.374 | 20.374 | 0.0 | 94.01 Neigh | 0.01392 | 0.01392 | 0.01392 | 0.0 | 0.06 Comm | 0.39157 | 0.39157 | 0.39157 | 0.0 | 1.81 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0016134 | 0.0016134 | 0.0016134 | 0.0 | 0.01 Other | | 0.8917 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692572 -198.16897 -198.16897 5.0432122 -26.277801 13.607363 27.800075 -198.16897 0 692600 -198.1691 -198.1691 0.54529048 0.88435271 -3.2150576 3.9665763 -198.1691 0 692700 -198.16912 -198.16912 0.49764045 -0.42269561 1.3360195 0.57959745 -198.16912 0 692800 -198.16912 -198.16912 -0.18641013 -0.319404 -0.15781874 -0.082007651 -198.16912 0 692900 -198.16912 -198.16912 -0.12334316 -0.086390316 -0.030823085 -0.25281608 -198.16912 0 693000 -198.16912 -198.16912 0.021704206 0.09956023 -0.07954088 0.045093267 -198.16912 0 693100 -198.16912 -198.16912 0.020049472 0.028054815 0.023429049 0.008664551 -198.16912 0 693200 -198.16912 -198.16912 0.035563441 0.051627988 0.017337422 0.037724913 -198.16912 0 693300 -198.16912 -198.16912 -0.0025864631 -0.015606765 -0.0067977071 0.014645083 -198.16912 0 693400 -198.16912 -198.16912 0.0019212587 0.0026934602 0.00098149017 0.0020888257 -198.16912 0 693500 -198.16912 -198.16912 1.7788258e-06 2.0739503e-06 4.2719803e-07 2.835329e-06 -198.16912 0 693600 -198.16912 -198.16912 6.89687e-08 -6.6335717e-08 1.7940841e-07 9.3833411e-08 -198.16912 0 693688 -198.16912 -198.16912 1.9174632e-10 1.1775505e-10 3.9937544e-10 5.810849e-11 -198.16912 0 Loop time of 35.3001 on 1 procs for 1116 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168974989 -198.169123637 -198.169123637 Force two-norm initial, final = 0.167071 3.3707e-12 Force max component initial, final = 0.113281 1.62732e-12 Final line search alpha, max atom move = 1 1.62732e-12 Iterations, force evaluations = 1116 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.241 | 32.241 | 32.241 | 0.0 | 91.33 Neigh | 0.87192 | 0.87192 | 0.87192 | 0.0 | 2.47 Comm | 0.61473 | 0.61473 | 0.61473 | 0.0 | 1.74 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.0024991 | 0.0024991 | 0.0024991 | 0.0 | 0.01 Other | | 1.57 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 109 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693688 -198.14016 -198.14016 10.991227 -37.982748 16.779963 54.176465 -198.14016 0 693700 -198.14046 -198.14046 0.80644481 0.39887002 1.609031 0.41143337 -198.14046 0 693800 -198.14063 -198.14063 -1.392499 1.3577489 -1.8959134 -3.6393326 -198.14063 0 693900 -198.14064 -198.14064 -0.096230379 -0.014937768 0.069394907 -0.34314828 -198.14064 0 694000 -198.14064 -198.14064 0.15222807 0.25772265 0.32070969 -0.12174813 -198.14064 0 694100 -198.14064 -198.14064 -0.122846 -0.23273695 -0.20046924 0.064668194 -198.14064 0 694200 -198.14064 -198.14064 -0.07393475 -0.143064 -0.15662184 0.077881592 -198.14064 0 694300 -198.14064 -198.14064 -0.054382203 -0.13215388 -0.11755663 0.0865639 -198.14064 0 694400 -198.14064 -198.14064 -0.068815605 0.017838213 -0.040753878 -0.18353115 -198.14064 0 694500 -198.14064 -198.14064 -0.071315712 -0.06035056 -0.038649701 -0.11494688 -198.14064 0 694600 -198.14064 -198.14064 -0.067056225 0.015805594 -0.0105952 -0.20637907 -198.14064 0 694700 -198.14064 -198.14064 -0.010608373 0.018012061 -0.033091914 -0.016745266 -198.14064 0 694800 -198.14064 -198.14064 0.00010006248 0.0021514049 -0.0024481508 0.00059693325 -198.14064 0 694882 -198.14064 -198.14064 2.9212147e-05 1.2998085e-05 4.4405513e-05 3.0232842e-05 -198.14064 0 Loop time of 37.8567 on 1 procs for 1194 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.140155601 -198.140639308 -198.140639308 Force two-norm initial, final = 0.28138 2.43175e-07 Force max component initial, final = 0.220773 1.80928e-07 Final line search alpha, max atom move = 1 1.80928e-07 Iterations, force evaluations = 1194 2387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.972 | 34.972 | 34.972 | 0.0 | 92.38 Neigh | 0.93932 | 0.93932 | 0.93932 | 0.0 | 2.48 Comm | 0.44499 | 0.44499 | 0.44499 | 0.0 | 1.18 Output | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.00 Modify | 0.0026269 | 0.0026269 | 0.0026269 | 0.0 | 0.01 Other | | 1.497 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 102 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 : 694882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694882 -198.10153 -198.10153 11.057235 -53.27056 18.508066 67.9342 -198.10153 0 694900 -198.10217 -198.10217 1.5326239 -10.881076 9.3959077 6.0830399 -198.10217 0 695000 -198.1023 -198.1023 2.7531406 -0.053578486 2.2272637 6.0857366 -198.1023 0 695100 -198.10232 -198.10232 -0.64212622 0.34064542 -1.1971936 -1.0698304 -198.10232 0 695200 -198.10232 -198.10232 0.16806645 0.24036206 0.24842515 0.015412119 -198.10232 0 695300 -198.10232 -198.10232 0.072402402 0.092378704 0.12702725 -0.0021987474 -198.10232 0 695400 -198.10232 -198.10232 0.07288963 0.14830841 0.11493844 -0.044577964 -198.10232 0 695500 -198.10232 -198.10232 0.057624565 0.091330724 0.11950942 -0.037966453 -198.10232 0 695600 -198.10232 -198.10232 -0.00070773612 -0.021604957 -0.00081721156 0.02029896 -198.10232 0 695700 -198.10232 -198.10232 -0.0080293886 -0.015104952 -0.0006590905 -0.008324123 -198.10232 0 695800 -198.10232 -198.10232 -0.0013159308 -0.0076592479 -0.0066750699 0.010386525 -198.10232 0 695900 -198.10232 -198.10232 -0.0006602756 0.0077135123 -0.01036608 0.00067174094 -198.10232 0 696000 -198.10232 -198.10232 0.0071877555 0.0054928202 -0.0011956495 0.017266096 -198.10232 0 696100 -198.10232 -198.10232 -0.016723341 -0.011173723 -0.014457736 -0.024538566 -198.10232 0 696200 -198.10232 -198.10232 0.0067728525 0.0073086322 0.0076198995 0.0053900259 -198.10232 0 696253 -198.10232 -198.10232 0.0037836928 0.005347409 0.0063309186 -0.00032724926 -198.10232 0 Loop time of 43.8758 on 1 procs for 1371 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.101527543 -198.102323791 -198.102323791 Force two-norm initial, final = 0.364214 3.51608e-05 Force max component initial, final = 0.27684 2.57979e-05 Final line search alpha, max atom move = 1 2.57979e-05 Iterations, force evaluations = 1371 2741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.667 | 39.667 | 39.667 | 0.0 | 90.41 Neigh | 1.5584 | 1.5584 | 1.5584 | 0.0 | 3.55 Comm | 0.67198 | 0.67198 | 0.67198 | 0.0 | 1.53 Output | 0.00066996 | 0.00066996 | 0.00066996 | 0.0 | 0.00 Modify | 0.003032 | 0.003032 | 0.003032 | 0.0 | 0.01 Other | | 1.975 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 175 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 : 696253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696253 -198.05703 -198.05703 15.16947 -56.678018 19.045812 83.140614 -198.05703 0 696300 -198.05801 -198.05801 3.0156417 3.5477099 7.4820952 -1.98288 -198.05801 0 696400 -198.05807 -198.05807 0.27077639 0.48565476 0.34038891 -0.01371452 -198.05807 0 696500 -198.0581 -198.0581 0.35487917 -0.64460091 -0.40271427 2.1119527 -198.0581 0 696600 -198.0581 -198.0581 -0.22112509 -0.35068978 -0.3666658 0.053980324 -198.0581 0 696700 -198.0581 -198.0581 -0.1498528 -0.044954066 -0.083945221 -0.32065913 -198.0581 0 696800 -198.05811 -198.05811 0.016818683 0.0067162307 -0.00029032123 0.04403014 -198.05811 0 696900 -198.05811 -198.05811 0.00025447309 -0.0053330472 0.01721611 -0.011119643 -198.05811 0 697000 -198.05811 -198.05811 0.012299855 0.011658077 0.018328702 0.0069127871 -198.05811 0 697100 -198.05811 -198.05811 -0.0065192153 -0.00463063 -0.0055416922 -0.0093853238 -198.05811 0 697200 -198.05811 -198.05811 0.0052112969 0.0057031958 -0.00062310445 0.010553799 -198.05811 0 697300 -198.05811 -198.05811 8.2704727e-05 0.0036962142 0.00052597719 -0.0039740772 -198.05811 0 697330 -198.05811 -198.05811 9.6145181e-07 -3.5655026e-06 -0.00012723935 0.00013368921 -198.05811 0 Loop time of 35.7818 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.057031813 -198.058105084 -198.058105084 Force two-norm initial, final = 0.422553 4.0224e-06 Force max component initial, final = 0.338844 9.82369e-07 Final line search alpha, max atom move = 0.5 4.91185e-07 Iterations, force evaluations = 1077 2153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.563 | 31.563 | 31.563 | 0.0 | 88.21 Neigh | 1.9419 | 1.9419 | 1.9419 | 0.0 | 5.43 Comm | 0.75022 | 0.75022 | 0.75022 | 0.0 | 2.10 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0024512 | 0.0024512 | 0.0024512 | 0.0 | 0.01 Other | | 1.524 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 284 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 697330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697330 -198.0252 -198.0252 11.938622 -2.1154839 -24.936318 62.867668 -198.0252 0 697400 -198.02573 -198.02573 0.54210626 -0.11201316 3.1321337 -1.3938018 -198.02573 0 697500 -198.02575 -198.02575 -0.67425265 -0.46423401 -2.8252113 1.2666874 -198.02575 0 697600 -198.02576 -198.02576 0.096210399 0.068853526 -0.17152908 0.39130675 -198.02576 0 697700 -198.02576 -198.02576 -1.0825066 -1.4110234 -1.7936029 -0.042893444 -198.02576 0 697800 -198.02576 -198.02576 -0.042330899 -0.12555685 -0.12034871 0.11891287 -198.02576 0 697900 -198.02576 -198.02576 -0.099836943 -0.22038932 -0.20747657 0.12835506 -198.02576 0 698000 -198.02576 -198.02576 -0.0069240886 -0.038725982 -0.03719901 0.055152727 -198.02576 0 698100 -198.02576 -198.02576 0.15252171 0.20953519 0.018277649 0.2297523 -198.02576 0 698200 -198.02576 -198.02576 0.018886203 0.0150108 0.023313578 0.018334232 -198.02576 0 698300 -198.02576 -198.02576 -0.0017998419 -0.0040404972 -0.0095813661 0.0082223375 -198.02576 0 698400 -198.02576 -198.02576 0.00019415878 -0.0039754894 -0.0059979825 0.010555948 -198.02576 0 698500 -198.02576 -198.02576 1.139144e-07 -1.1228786e-06 -7.8463535e-07 2.2492571e-06 -198.02576 0 698600 -198.02576 -198.02576 -2.973252e-08 -2.5058138e-08 -2.2794289e-08 -4.1345133e-08 -198.02576 0 698621 -198.02576 -198.02576 1.1278238e-08 -1.0517258e-08 4.3051041e-09 4.0046867e-08 -198.02576 0 Loop time of 41.8725 on 1 procs for 1291 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.025198313 -198.025763325 -198.025763325 Force two-norm initial, final = 0.279977 1.73892e-10 Force max component initial, final = 0.256257 1.63217e-10 Final line search alpha, max atom move = 1 1.63217e-10 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.798 | 37.798 | 37.798 | 0.0 | 90.27 Neigh | 2.0073 | 2.0073 | 2.0073 | 0.0 | 4.79 Comm | 0.59924 | 0.59924 | 0.59924 | 0.0 | 1.43 Output | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.00 Modify | 0.0028234 | 0.0028234 | 0.0028234 | 0.0 | 0.01 Other | | 1.465 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 192 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 : 698621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698621 -197.9746 -197.9746 15.969296 -59.27895 14.039799 93.14704 -197.9746 0 698700 -197.97587 -197.97587 2.9682133 5.0098446 4.8398632 -0.94506783 -197.97587 0 698800 -197.97592 -197.97592 -0.12549079 1.2259514 -1.0549702 -0.54745358 -197.97592 0 698900 -197.97593 -197.97593 -0.39678217 -0.35124986 -0.36337288 -0.47572377 -197.97593 0 699000 -197.97593 -197.97593 0.43466577 1.1749961 0.41619253 -0.28719128 -197.97593 0 699100 -197.97593 -197.97593 0.067168927 0.12445883 0.08677967 -0.009731721 -197.97593 0 699200 -197.97593 -197.97593 0.059032792 0.095541526 0.11985044 -0.038293594 -197.97593 0 699300 -197.97593 -197.97593 0.04038368 0.085730832 0.083609805 -0.048189597 -197.97593 0 699400 -197.97593 -197.97593 0.0020620774 -0.00019313167 -0.0062332668 0.012612631 -197.97593 0 699500 -197.97593 -197.97593 0.018581658 0.021246454 -0.046369486 0.080868006 -197.97593 0 699600 -197.97593 -197.97593 0.02581676 0.033520056 0.025620693 0.018309531 -197.97593 0 699700 -197.97593 -197.97593 0.0016368438 0.0041479938 0.0012453667 -0.00048282929 -197.97593 0 699761 -197.97593 -197.97593 -0.0011859137 -0.0011749673 -0.0014973455 -0.00088542843 -197.97593 0 Loop time of 38.6768 on 1 procs for 1140 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 = -197.974603691 -197.975928134 -197.975928134 Force two-norm initial, final = 0.459837 1.6822e-05 Force max component initial, final = 0.379724 6.1042e-06 Final line search alpha, max atom move = 1 6.1042e-06 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.577 | 34.577 | 34.577 | 0.0 | 89.40 Neigh | 1.6115 | 1.6115 | 1.6115 | 0.0 | 4.17 Comm | 0.85761 | 0.85761 | 0.85761 | 0.0 | 2.22 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.04336 | 0.04336 | 0.04336 | 0.0 | 0.11 Other | | 1.586 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 193 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 699761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699761 -197.92716 -197.92716 15.248285 -57.992344 13.120823 90.616376 -197.92716 0 699800 -197.92828 -197.92828 -1.2967803 -1.7009811 -2.152827 -0.036532755 -197.92828 0 699900 -197.92835 -197.92835 1.419808 0.88256676 -0.61320236 3.9900596 -197.92835 0 700000 -197.92836 -197.92836 0.10795504 0.24779641 -0.081377391 0.15744609 -197.92836 0 700100 -197.92836 -197.92836 0.10138605 0.024043793 0.0712262 0.20888815 -197.92836 0 700200 -197.92836 -197.92836 0.17625096 0.010629208 0.15258066 0.36554301 -197.92836 0 700300 -197.92836 -197.92836 0.14141847 0.090609644 0.070167834 0.26347793 -197.92836 0 700400 -197.92836 -197.92836 0.040034648 0.035470656 0.031962038 0.052671249 -197.92836 0 700500 -197.92836 -197.92836 0.0023476084 -0.057933221 0.060789065 0.0041869814 -197.92836 0 700600 -197.92836 -197.92836 0.0046116649 0.006021109 -0.0021450495 0.0099589352 -197.92836 0 700700 -197.92837 -197.92837 -0.0018078677 -0.0028759574 -0.0099144614 0.0073668156 -197.92837 0 700721 -197.92837 -197.92837 0.0015195131 0.0019990034 0.00012371271 0.0024358234 -197.92837 0 Loop time of 30.908 on 1 procs for 960 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.927161956 -197.928365001 -197.928365001 Force two-norm initial, final = 0.447664 1.89888e-05 Force max component initial, final = 0.369466 9.92982e-06 Final line search alpha, max atom move = 1 9.92982e-06 Iterations, force evaluations = 960 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.65 | 27.65 | 27.65 | 0.0 | 89.46 Neigh | 1.2737 | 1.2737 | 1.2737 | 0.0 | 4.12 Comm | 0.4666 | 0.4666 | 0.4666 | 0.0 | 1.51 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.022457 | 0.022457 | 0.022457 | 0.0 | 0.07 Other | | 1.495 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 132 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 700721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700721 -197.88482 -197.88482 15.371969 -49.643268 12.60996 83.149214 -197.88482 0 700800 -197.88575 -197.88575 0.80320539 1.23935 0.93417036 0.23609581 -197.88575 0 700900 -197.88579 -197.88579 0.63039256 0.31708662 0.37234602 1.201745 -197.88579 0 701000 -197.88579 -197.88579 -0.15170251 -0.25436155 -0.41261412 0.21186813 -197.88579 0 701100 -197.88579 -197.88579 0.032091394 0.023267559 -0.13374909 0.20675572 -197.88579 0 701200 -197.88579 -197.88579 -0.060882617 -0.1267455 -0.13124489 0.075342541 -197.88579 0 701300 -197.88579 -197.88579 -0.047600322 -0.10294828 -0.14589708 0.10604439 -197.88579 0 701400 -197.88579 -197.88579 0.063371584 0.055295753 0.05633883 0.078480169 -197.88579 0 701500 -197.88579 -197.88579 -0.039407292 -0.061783187 -0.10441685 0.047978164 -197.88579 0 701600 -197.88579 -197.88579 -0.020736331 -0.037678037 -0.016179686 -0.0083512706 -197.88579 0 701700 -197.88579 -197.88579 -0.00053683222 0.010529009 -0.036501603 0.024362097 -197.88579 0 701764 -197.88579 -197.88579 -0.0062953821 0.0015452404 -0.00051176687 -0.01991962 -197.88579 0 Loop time of 33.805 on 1 procs for 1043 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 = -197.884816615 -197.885791735 -197.885791735 Force two-norm initial, final = 0.403401 8.38438e-05 Force max component initial, final = 0.339072 8.12189e-05 Final line search alpha, max atom move = 0.5 4.06094e-05 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.055 | 31.055 | 31.055 | 0.0 | 91.86 Neigh | 1.1351 | 1.1351 | 1.1351 | 0.0 | 3.36 Comm | 0.46777 | 0.46777 | 0.46777 | 0.0 | 1.38 Output | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.00 Modify | 0.0227 | 0.0227 | 0.0227 | 0.0 | 0.07 Other | | 1.124 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 158 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701764 -197.84961 -197.84961 12.7401 -41.22599 10.504991 68.941297 -197.84961 0 701800 -197.85022 -197.85022 -8.4079228 -5.5634477 -12.79114 -6.8691808 -197.85022 0 701900 -197.85026 -197.85026 0.62302804 2.7975255 2.9397697 -3.8682111 -197.85026 0 702000 -197.85028 -197.85028 -0.3299062 -0.63051029 0.56329808 -0.92250641 -197.85028 0 702100 -197.85028 -197.85028 0.039901618 -0.08006155 -0.051935427 0.25170183 -197.85028 0 702200 -197.85028 -197.85028 -0.11719479 -0.13397966 -0.1164642 -0.1011405 -197.85028 0 702300 -197.85028 -197.85028 -0.014864392 -0.072639121 0.21810738 -0.19006144 -197.85028 0 702400 -197.85028 -197.85028 0.025762475 0.25872423 0.045262759 -0.22669956 -197.85028 0 702500 -197.85028 -197.85028 0.11590493 0.1413737 -0.011230612 0.21757169 -197.85028 0 702600 -197.85028 -197.85028 0.078328786 0.031664904 0.053136521 0.15018493 -197.85028 0 702700 -197.85028 -197.85028 0.0083833573 0.008172528 0.0077976598 0.0091798841 -197.85028 0 702800 -197.85028 -197.85028 -0.001979823 -0.00150709 -0.001834201 -0.002598178 -197.85028 0 702900 -197.85028 -197.85028 0.014506799 0.014785228 0.0044991543 0.024236014 -197.85028 0 703000 -197.85028 -197.85028 1.020093e-06 -5.3992098e-06 7.1372006e-06 1.3222881e-06 -197.85028 0 703085 -197.85028 -197.85028 -3.020047e-06 -3.1201502e-06 -2.6708808e-06 -3.2691099e-06 -197.85028 0 Loop time of 42.6086 on 1 procs for 1321 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.849607423 -197.850278828 -197.850278828 Force two-norm initial, final = 0.334712 2.14313e-08 Force max component initial, final = 0.281176 1.33316e-08 Final line search alpha, max atom move = 1 1.33316e-08 Iterations, force evaluations = 1321 2641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.61 | 38.61 | 38.61 | 0.0 | 90.62 Neigh | 1.6043 | 1.6043 | 1.6043 | 0.0 | 3.77 Comm | 0.84094 | 0.84094 | 0.84094 | 0.0 | 1.97 Output | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.00 Modify | 0.0030036 | 0.0030036 | 0.0030036 | 0.0 | 0.01 Other | | 1.55 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 180 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 : 703085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703085 -197.82312 -197.82312 9.9764927 -30.376229 7.8316682 52.474039 -197.82312 0 703100 -197.82343 -197.82343 3.652961 9.5672593 -0.75630231 2.1479259 -197.82343 0 703200 -197.8235 -197.8235 -0.61229999 -0.73756252 -0.52756421 -0.57177322 -197.8235 0 703300 -197.82351 -197.82351 -0.75297545 -0.40602285 -0.4246491 -1.4282544 -197.82351 0 703400 -197.82351 -197.82351 -0.64791212 -0.25453666 -0.49763097 -1.1915687 -197.82351 0 703500 -197.82351 -197.82351 0.2225167 0.11812066 0.35181698 0.19761247 -197.82351 0 703600 -197.82351 -197.82351 0.054501094 0.086607203 0.068617296 0.0082787822 -197.82351 0 703700 -197.82351 -197.82351 0.075858108 0.12002998 0.13728226 -0.029737916 -197.82351 0 703800 -197.82351 -197.82351 0.035086889 0.086753089 0.040767567 -0.02225999 -197.82351 0 703900 -197.82351 -197.82351 -0.011081709 -0.033724161 -0.016879926 0.01735896 -197.82351 0 704000 -197.82351 -197.82351 0.00094753307 0.0040425218 -0.0050085127 0.0038085901 -197.82351 0 704100 -197.82351 -197.82351 0.026748782 0.035563151 0.019532642 0.025150555 -197.82351 0 704200 -197.82351 -197.82351 0.0026458421 -0.0044454487 0.0041421947 0.0082407803 -197.82351 0 704300 -197.82351 -197.82351 1.4981297e-05 7.2374647e-05 6.6287675e-05 -9.3718431e-05 -197.82351 0 704400 -197.82351 -197.82351 1.1379834e-05 2.1507234e-05 1.5804349e-05 -3.1720797e-06 -197.82351 0 704435 -197.82351 -197.82351 3.6827528e-05 4.4315858e-05 5.2629697e-05 1.353703e-05 -197.82351 0 Loop time of 42.6466 on 1 procs for 1350 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.823123113 -197.823507333 -197.823507333 Force two-norm initial, final = 0.252632 2.89812e-07 Force max component initial, final = 0.21404 2.14682e-07 Final line search alpha, max atom move = 1 2.14682e-07 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.295 | 39.295 | 39.295 | 0.0 | 92.14 Neigh | 0.89596 | 0.89596 | 0.89596 | 0.0 | 2.10 Comm | 0.63498 | 0.63498 | 0.63498 | 0.0 | 1.49 Output | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.00 Modify | 0.023454 | 0.023454 | 0.023454 | 0.0 | 0.05 Other | | 1.797 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 94 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704435 -197.80639 -197.80639 6.0696986 -19.618064 4.8561772 32.970983 -197.80639 0 704500 -197.80654 -197.80654 -2.144498 -2.1621095 -2.5424655 -1.7289189 -197.80654 0 704600 -197.80654 -197.80654 -0.36580849 -0.34653538 0.16581873 -0.91670882 -197.80654 0 704700 -197.80654 -197.80654 0.11037728 0.06359179 0.31729645 -0.049756386 -197.80654 0 704800 -197.80655 -197.80655 0.043614057 0.045321401 0.0345518 0.050968971 -197.80655 0 704900 -197.80655 -197.80655 0.030887474 0.066902842 0.064544905 -0.038785324 -197.80655 0 705000 -197.80655 -197.80655 -0.045966483 -0.036505952 -0.037550005 -0.063843492 -197.80655 0 705100 -197.80655 -197.80655 -0.016041133 -0.097666724 -0.085163598 0.13470692 -197.80655 0 705200 -197.80655 -197.80655 0.0043978866 -0.003786372 0.010072141 0.006907891 -197.80655 0 705300 -197.80655 -197.80655 -0.024247201 -0.06539079 0.026599178 -0.03394999 -197.80655 0 705400 -197.80655 -197.80655 0.016962563 -0.020514322 -0.026235955 0.097637965 -197.80655 0 705500 -197.80655 -197.80655 -0.01466647 -0.0054204382 -0.0067736517 -0.03180532 -197.80655 0 705600 -197.80655 -197.80655 0.0059451566 0.0095510548 0.012721768 -0.004437353 -197.80655 0 705700 -197.80655 -197.80655 0.00020716926 0.00084344334 0.00077762414 -0.0009995597 -197.80655 0 705714 -197.80655 -197.80655 -0.00079097628 -0.0021741502 -9.0777962e-06 -0.00018970083 -197.80655 0 Loop time of 40.0932 on 1 procs for 1279 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.806389169 -197.806545213 -197.806545213 Force two-norm initial, final = 0.159857 1.03053e-05 Force max component initial, final = 0.134501 8.87051e-06 Final line search alpha, max atom move = 1 8.87051e-06 Iterations, force evaluations = 1279 2557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.138 | 37.138 | 37.138 | 0.0 | 92.63 Neigh | 0.26649 | 0.26649 | 0.26649 | 0.0 | 0.66 Comm | 0.48709 | 0.48709 | 0.48709 | 0.0 | 1.21 Output | 0.037282 | 0.037282 | 0.037282 | 0.0 | 0.09 Modify | 0.02321 | 0.02321 | 0.02321 | 0.0 | 0.06 Other | | 2.141 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 705714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705714 -197.80001 -197.80001 2.1955784 -8.2297326 1.8038128 13.012655 -197.80001 0 705800 -197.80004 -197.80004 -0.15788757 0.018010441 -0.18186591 -0.30980723 -197.80004 0 705900 -197.80004 -197.80004 0.066285452 0.074923619 -0.00730725 0.13123999 -197.80004 0 706000 -197.80004 -197.80004 0.024735293 -0.072526684 0.018875936 0.12785663 -197.80004 0 706100 -197.80004 -197.80004 -0.020004926 -0.041087443 -0.031726462 0.012799127 -197.80004 0 706200 -197.80004 -197.80004 0.055487783 0.036640206 0.039449837 0.090373306 -197.80004 0 706300 -197.80004 -197.80004 0.037957013 0.026784494 0.03878562 0.048300925 -197.80004 0 706400 -197.80004 -197.80004 0.10878765 0.12709604 0.12055566 0.078711254 -197.80004 0 706500 -197.80004 -197.80004 -0.025804498 -0.052464022 -0.075587117 0.050637646 -197.80004 0 706600 -197.80004 -197.80004 -0.020825841 -0.028030261 -0.0087833244 -0.02566394 -197.80004 0 706700 -197.80004 -197.80004 0.013502911 0.019088814 0.0015864124 0.019833507 -197.80004 0 706800 -197.80004 -197.80004 0.0014963593 -0.0016748588 0.0027450323 0.0034189042 -197.80004 0 706805 -197.80004 -197.80004 -0.00019000178 -0.00010791578 4.5784606e-05 -0.00050787417 -197.80004 0 Loop time of 34.0023 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.800011557 -197.800038886 -197.800038886 Force two-norm initial, final = 0.064147 9.93945e-06 Force max component initial, final = 0.0530868 2.07189e-06 Final line search alpha, max atom move = 0.5 1.03595e-06 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.637 | 31.637 | 31.637 | 0.0 | 93.04 Neigh | 0.11772 | 0.11772 | 0.11772 | 0.0 | 0.35 Comm | 0.46558 | 0.46558 | 0.46558 | 0.0 | 1.37 Output | 0.020881 | 0.020881 | 0.020881 | 0.0 | 0.06 Modify | 0.0023823 | 0.0023823 | 0.0023823 | 0.0 | 0.01 Other | | 1.759 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 706805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706805 -197.80423 -197.80423 -0.22982871 6.2185161 -0.35604293 -6.5519593 -197.80423 0 706900 -197.80424 -197.80424 -0.087640529 0.34811901 -0.1584866 -0.452554 -197.80424 0 707000 -197.80424 -197.80424 -0.093310438 -0.1859386 -0.067471091 -0.026521628 -197.80424 0 707100 -197.80424 -197.80424 -0.11187088 -0.16587443 -0.061913564 -0.10782465 -197.80424 0 707200 -197.80424 -197.80424 0.040470968 0.072118328 0.052795894 -0.0035013193 -197.80424 0 707300 -197.80424 -197.80424 0.037045985 0.055270134 0.075078748 -0.019210926 -197.80424 0 707400 -197.80424 -197.80424 0.029986845 0.06675163 0.045606821 -0.022397915 -197.80424 0 707500 -197.80424 -197.80424 0.011869612 0.030925811 0.0214797 -0.016796675 -197.80424 0 707600 -197.80424 -197.80424 0.039817942 0.034856944 0.0084886768 0.076108206 -197.80424 0 707700 -197.80424 -197.80424 0.014412929 0.018258361 0.01665594 0.0083244843 -197.80424 0 707703 -197.80424 -197.80424 -0.0063128592 -0.0021431742 -0.00148639 -0.015309013 -197.80424 0 Loop time of 27.54 on 1 procs for 898 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.804232008 -197.804243441 -197.804243441 Force two-norm initial, final = 0.0375855 6.8458e-05 Force max component initial, final = 0.0267301 6.24571e-05 Final line search alpha, max atom move = 1 6.24571e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.995 | 25.995 | 25.995 | 0.0 | 94.39 Neigh | 0.08724 | 0.08724 | 0.08724 | 0.0 | 0.32 Comm | 0.30285 | 0.30285 | 0.30285 | 0.0 | 1.10 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.022303 | 0.022303 | 0.022303 | 0.0 | 0.08 Other | | 1.132 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707703 -197.81885 -197.81885 -6.0788041 14.704955 -3.9715153 -28.969852 -197.81885 0 707800 -197.81896 -197.81896 -0.37475264 -0.55849318 -0.86292522 0.29716049 -197.81896 0 707900 -197.81897 -197.81897 -0.11759209 -0.3480305 -0.1745563 0.16981054 -197.81897 0 708000 -197.81897 -197.81897 -0.11505688 -0.19577397 -0.19549793 0.046101269 -197.81897 0 708100 -197.81897 -197.81897 -0.097720908 -0.16659058 -0.1568439 0.030271763 -197.81897 0 708200 -197.81897 -197.81897 -0.11560168 -0.21251531 -0.20034936 0.066059619 -197.81897 0 708300 -197.81897 -197.81897 -0.086230769 -0.16273385 -0.15274176 0.056783309 -197.81897 0 708400 -197.81897 -197.81897 -0.058283603 -0.11209409 -0.10463213 0.041875412 -197.81897 0 708500 -197.81897 -197.81897 0.032489425 0.069700455 0.064740617 -0.036972797 -197.81897 0 708600 -197.81897 -197.81897 0.043723863 0.094107284 0.087419704 -0.0503554 -197.81897 0 708700 -197.81897 -197.81897 0.024512991 0.060035676 0.055279697 -0.041776401 -197.81897 0 708800 -197.81897 -197.81897 0.032598774 0.07085731 0.06575953 -0.03882052 -197.81897 0 708900 -197.81897 -197.81897 0.013805917 0.030979654 0.028689088 -0.018250992 -197.81897 0 709000 -197.81897 -197.81897 0.010054265 0.018987518 0.017803787 -0.0066285114 -197.81897 0 709100 -197.81897 -197.81897 0.006871517 0.013129936 0.01234959 -0.0048649752 -197.81897 0 709129 -197.81897 -197.81897 0.001071488 0.0010794844 0.0010615888 0.0010733907 -197.81897 0 Loop time of 44.7424 on 1 procs for 1426 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.818848147 -197.818965572 -197.818965572 Force two-norm initial, final = 0.135318 8.5973e-06 Force max component initial, final = 0.118187 4.40325e-06 Final line search alpha, max atom move = 1 4.40325e-06 Iterations, force evaluations = 1426 2852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.741 | 41.741 | 41.741 | 0.0 | 93.29 Neigh | 0.56518 | 0.56518 | 0.56518 | 0.0 | 1.26 Comm | 0.59774 | 0.59774 | 0.59774 | 0.0 | 1.34 Output | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.00 Modify | 0.0031118 | 0.0031118 | 0.0031118 | 0.0 | 0.01 Other | | 1.835 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 709129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709129 -197.84336 -197.84336 -7.3782451 28.300359 -4.7313444 -45.70375 -197.84336 0 709200 -197.84364 -197.84364 -1.753807 -1.7728181 -2.125807 -1.362796 -197.84364 0 709300 -197.84366 -197.84366 -0.40242179 0.10357769 -1.2133675 -0.097475568 -197.84366 0 709400 -197.84366 -197.84366 -0.18740316 -0.069269282 -0.026290317 -0.46664988 -197.84366 0 709500 -197.84366 -197.84366 0.060521656 0.094834648 0.091219008 -0.0044886883 -197.84366 0 709600 -197.84366 -197.84366 0.088988061 0.17111701 0.16082731 -0.064980134 -197.84366 0 709700 -197.84366 -197.84366 0.055263094 0.11172289 0.10432005 -0.050253652 -197.84366 0 709800 -197.84366 -197.84366 0.043894495 0.091795641 0.086065706 -0.046177863 -197.84366 0 709900 -197.84366 -197.84366 -0.033425077 -0.059393808 -0.056093698 0.015212275 -197.84366 0 710000 -197.84366 -197.84366 -0.02338465 -0.047595808 -0.044589456 0.022031316 -197.84366 0 710100 -197.84366 -197.84366 -0.01900213 -0.040636883 -0.037979795 0.021610289 -197.84366 0 710200 -197.84366 -197.84366 -0.011949572 -0.020418976 -0.019388585 0.0039588455 -197.84366 0 710300 -197.84366 -197.84366 -0.010753517 -0.022039107 -0.02064112 0.010419677 -197.84366 0 710400 -197.84366 -197.84366 -0.010955762 -0.019876773 -0.018752115 0.0057616036 -197.84366 0 710500 -197.84366 -197.84366 -0.0059445628 -0.014277741 -0.013211579 0.0096556314 -197.84366 0 710576 -197.84366 -197.84366 9.1380196e-07 3.8366233e-05 -3.1392545e-05 -4.2322818e-06 -197.84366 0 Loop time of 46.0799 on 1 procs for 1447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.843355995 -197.843663917 -197.843663917 Force two-norm initial, final = 0.22305 1.74568e-06 Force max component initial, final = 0.186439 3.61027e-07 Final line search alpha, max atom move = 0.5 1.80514e-07 Iterations, force evaluations = 1447 2894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.393 | 42.393 | 42.393 | 0.0 | 92.00 Neigh | 1.3812 | 1.3812 | 1.3812 | 0.0 | 3.00 Comm | 0.54925 | 0.54925 | 0.54925 | 0.0 | 1.19 Output | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.00 Modify | 0.0032439 | 0.0032439 | 0.0032439 | 0.0 | 0.01 Other | | 1.752 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 142 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 : 710576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710576 -197.87677 -197.87677 -10.816 38.372207 -8.190304 -62.629904 -197.87677 0 710600 -197.87728 -197.87728 1.7484686 6.2911872 2.3569949 -3.4027763 -197.87728 0 710700 -197.87734 -197.87734 1.6593002 2.1318894 2.701589 0.14442241 -197.87734 0 710800 -197.87734 -197.87734 0.14322111 0.18150016 0.17945592 0.068707261 -197.87734 0 710900 -197.87734 -197.87734 0.055399412 0.096905807 0.095072075 -0.025779646 -197.87734 0 711000 -197.87734 -197.87734 -0.026956123 -0.016305037 -0.018409563 -0.04615377 -197.87734 0 711100 -197.87734 -197.87734 -0.0074018887 -0.00029478337 -0.00069428813 -0.021216595 -197.87734 0 711200 -197.87734 -197.87734 -0.0061846091 -0.0051864384 -0.0058246046 -0.0075427843 -197.87734 0 711300 -197.87734 -197.87734 -4.4685029e-05 0.00022522304 -0.00018429074 -0.00017498739 -197.87734 0 711352 -197.87734 -197.87734 0.00011197136 -0.001112392 0.00080074925 0.00064755685 -197.87734 0 Loop time of 24.6859 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 = -197.876766721 -197.877344209 -197.877344209 Force two-norm initial, final = 0.305371 6.43003e-06 Force max component initial, final = 0.255466 4.53617e-06 Final line search alpha, max atom move = 1 4.53617e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.835 | 22.835 | 22.835 | 0.0 | 92.50 Neigh | 0.57659 | 0.57659 | 0.57659 | 0.0 | 2.34 Comm | 0.40831 | 0.40831 | 0.40831 | 0.0 | 1.65 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0016956 | 0.0016956 | 0.0016956 | 0.0 | 0.01 Other | | 0.8636 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 711352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711352 -197.91762 -197.91762 -14.423698 46.167017 -12.018808 -77.419303 -197.91762 0 711400 -197.91844 -197.91844 -1.3116791 -3.2922999 -3.254093 2.6113556 -197.91844 0 711500 -197.91849 -197.91849 -0.28762906 -0.75992457 0.10412687 -0.20708949 -197.91849 0 711600 -197.91849 -197.91849 0.98773824 0.87479955 1.0843343 1.0040809 -197.91849 0 711700 -197.9185 -197.9185 0.11757837 0.10954098 0.16370618 0.079487948 -197.9185 0 711800 -197.9185 -197.9185 -0.074227026 -0.14049353 -0.13551581 0.05332826 -197.9185 0 711900 -197.9185 -197.9185 0.1674049 0.16956988 0.19438677 0.13825803 -197.9185 0 712000 -197.9185 -197.9185 0.076290607 0.022157544 0.038787782 0.16792649 -197.9185 0 712100 -197.9185 -197.9185 -0.071041171 -0.024012314 -0.04026726 -0.14884394 -197.9185 0 712200 -197.9185 -197.9185 -0.068637019 -0.033573651 -0.041820982 -0.13051642 -197.9185 0 712300 -197.9185 -197.9185 -0.074443797 -0.041282577 -0.040486666 -0.14156215 -197.9185 0 712400 -197.9185 -197.9185 -0.020215466 -0.020900753 -0.02158353 -0.018162115 -197.9185 0 712500 -197.9185 -197.9185 -0.012824173 -0.010205498 -0.0095424818 -0.018724539 -197.9185 0 712505 -197.9185 -197.9185 0.0026762652 0.0037069591 0.0023093348 0.0020125016 -197.9185 0 Loop time of 37.269 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.917616927 -197.918496073 -197.918496073 Force two-norm initial, final = 0.375631 2.65677e-05 Force max component initial, final = 0.315764 1.51136e-05 Final line search alpha, max atom move = 1 1.51136e-05 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.989 | 33.989 | 33.989 | 0.0 | 91.20 Neigh | 1.0906 | 1.0906 | 1.0906 | 0.0 | 2.93 Comm | 0.58167 | 0.58167 | 0.58167 | 0.0 | 1.56 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.043217 | 0.043217 | 0.043217 | 0.0 | 0.12 Other | | 1.564 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 154 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 : 712505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712505 -197.96398 -197.96398 -14.801054 52.674709 -12.466149 -84.611721 -197.96398 0 712600 -197.96507 -197.96507 0.76034692 -0.095605176 0.69386409 1.6827819 -197.96507 0 712700 -197.96509 -197.96509 -0.057872416 -0.23236911 -0.097380893 0.15613275 -197.96509 0 712800 -197.9651 -197.9651 0.13165186 -0.037970504 -0.0020413216 0.43496739 -197.9651 0 712900 -197.9651 -197.9651 -0.19336096 0.044122662 -0.1215961 -0.50260943 -197.9651 0 713000 -197.9651 -197.9651 -0.16606039 -0.059433081 -0.074725628 -0.36402245 -197.9651 0 713100 -197.9651 -197.9651 0.056135431 0.056894284 -0.1063326 0.21784461 -197.9651 0 713200 -197.9651 -197.9651 0.095322485 0.1065473 0.17005693 0.0093632344 -197.9651 0 713300 -197.9651 -197.9651 -0.076810739 -0.042763717 -0.047947101 -0.1397214 -197.9651 0 713400 -197.9651 -197.9651 -0.037010397 -0.026299871 -0.027017549 -0.057713771 -197.9651 0 713500 -197.9651 -197.9651 -0.059907255 -0.038835892 -0.036226409 -0.10465946 -197.9651 0 713600 -197.9651 -197.9651 0.0033323126 -0.0064174496 -0.0040707901 0.020485178 -197.9651 0 713700 -197.9651 -197.9651 -0.012131096 -0.010889159 -0.0092059006 -0.016298228 -197.9651 0 713800 -197.9651 -197.9651 -0.00089894074 -0.0010078263 -0.0012199879 -0.00046900795 -197.9651 0 713864 -197.9651 -197.9651 -4.5267285e-06 4.4374016e-05 -6.6647392e-05 8.6931906e-06 -197.9651 0 Loop time of 43.3371 on 1 procs for 1359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.963984879 -197.965099669 -197.965099669 Force two-norm initial, final = 0.415043 3.35562e-06 Force max component initial, final = 0.34505 7.71805e-07 Final line search alpha, max atom move = 0.5 3.85903e-07 Iterations, force evaluations = 1359 2717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.741 | 39.741 | 39.741 | 0.0 | 91.70 Neigh | 0.99836 | 0.99836 | 0.99836 | 0.0 | 2.30 Comm | 0.72521 | 0.72521 | 0.72521 | 0.0 | 1.67 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.00 Modify | 0.023411 | 0.023411 | 0.023411 | 0.0 | 0.05 Other | | 1.849 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 134 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713864 -198.01342 -198.01342 -17.210592 54.37104 -14.473026 -91.529791 -198.01342 0 713900 -198.01457 -198.01457 15.270704 4.8204782 14.81976 26.171875 -198.01457 0 714000 -198.01466 -198.01466 3.1019056 2.5126126 2.0993129 4.6937913 -198.01466 0 714100 -198.01468 -198.01468 3.5676271 3.6869002 3.7941181 3.2218629 -198.01468 0 714200 -198.0147 -198.0147 0.050480122 -0.075169467 0.28593565 -0.059325817 -198.0147 0 714300 -198.01471 -198.01471 0.0010432934 0.077470089 0.084832757 -0.15917297 -198.01471 0 714400 -198.01471 -198.01471 -0.17283043 -0.077162215 -0.082887516 -0.35844157 -198.01471 0 714500 -198.01471 -198.01471 -0.20535847 -0.11264396 -0.11974153 -0.38368991 -198.01471 0 714600 -198.01471 -198.01471 -0.089622442 -0.15650815 -0.15319092 0.04083174 -198.01471 0 714700 -198.01471 -198.01471 -0.043112207 -0.096851699 -0.092134445 0.059649523 -198.01471 0 714800 -198.01471 -198.01471 -0.029878788 -0.080479405 -0.078309646 0.069152685 -198.01471 0 714900 -198.01471 -198.01471 -0.02327436 -0.062130464 -0.060462345 0.052769728 -198.01471 0 715000 -198.01471 -198.01471 -0.00096242557 -0.0095027073 -0.0090184831 0.015633914 -198.01471 0 715100 -198.01471 -198.01471 -0.00014418348 0.0011093928 0.015347353 -0.016889297 -198.01471 0 715200 -198.01471 -198.01471 -0.014400394 -0.0083586045 -0.0092727378 -0.02556984 -198.01471 0 715300 -198.01471 -198.01471 -0.032466781 -0.047595385 -0.046578347 -0.0032266112 -198.01471 0 715400 -198.01471 -198.01471 -0.0043503036 -0.0029972939 -0.0024455467 -0.0076080702 -198.01471 0 715500 -198.01471 -198.01471 0.04351275 0.088247462 0.078431464 -0.036140676 -198.01471 0 715600 -198.01471 -198.01471 -0.00218915 -0.0031428658 -0.0032346375 -0.00018994663 -198.01471 0 715700 -198.01471 -198.01471 0.0010352003 0.0061120173 0.0058272221 -0.0088336384 -198.01471 0 715800 -198.01471 -198.01471 -0.0087703424 -0.00077781577 -0.0092173728 -0.016315839 -198.01471 0 715900 -198.01471 -198.01471 0.002285997 0.0011467655 0.0035505666 0.0021606589 -198.01471 0 716000 -198.01471 -198.01471 0.00026445457 0.00025776405 0.0002681894 0.00026741025 -198.01471 0 716002 -198.01471 -198.01471 -3.9124291e-05 -3.6628697e-05 -4.0811243e-05 -3.9932932e-05 -198.01471 0 Loop time of 69.1627 on 1 procs for 2138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.013415288 -198.01470821 -198.01470821 Force two-norm initial, final = 0.443788 7.72935e-07 Force max component initial, final = 0.373201 1.66397e-07 Final line search alpha, max atom move = 0.5 8.31986e-08 Iterations, force evaluations = 2138 4271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.66 | 62.66 | 62.66 | 0.0 | 90.60 Neigh | 2.7014 | 2.7014 | 2.7014 | 0.0 | 3.91 Comm | 1.1836 | 1.1836 | 1.1836 | 0.0 | 1.71 Output | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.00 Modify | 0.0046921 | 0.0046921 | 0.0046921 | 0.0 | 0.01 Other | | 2.612 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 325 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716002 -198.06272 -198.06272 -15.212734 55.060545 -13.855871 -86.842878 -198.06272 0 716100 -198.0639 -198.0639 -1.4483828 4.39036 -6.2314158 -2.5040927 -198.0639 0 716200 -198.06396 -198.06396 -2.9414809 -2.5151041 -3.152753 -3.1565858 -198.06396 0 716300 -198.06398 -198.06398 1.8629395 1.7030456 2.7842988 1.1014741 -198.06398 0 716400 -198.06398 -198.06398 -0.13780615 -0.23260768 -0.23846126 0.057650497 -198.06398 0 716500 -198.06398 -198.06398 -0.14083792 -0.28055102 -0.27039185 0.12842912 -198.06398 0 716600 -198.06398 -198.06398 0.099611797 0.0071528934 0.11900518 0.17267732 -198.06398 0 716700 -198.06398 -198.06398 -0.0028933135 -0.24190368 -0.036258033 0.26948177 -198.06398 0 716800 -198.06398 -198.06398 0.1121193 0.068748534 0.049312557 0.2182968 -198.06398 0 716900 -198.06398 -198.06398 0.1387807 0.068375889 0.082744374 0.26522184 -198.06398 0 717000 -198.06398 -198.06398 0.094030532 0.046587556 0.0558723 0.17963174 -198.06398 0 717100 -198.06398 -198.06398 -0.10477064 -0.075581108 -0.054422058 -0.18430875 -198.06398 0 717200 -198.06398 -198.06398 0.0061434297 0.0049221777 0.0028758662 0.010632245 -198.06398 0 717300 -198.06398 -198.06398 0.00019460497 -0.00057043966 -0.00032002408 0.0014742787 -198.06398 0 717400 -198.06398 -198.06398 -0.00031283554 -0.0013299676 -0.0010198146 0.0014112755 -198.06398 0 717458 -198.06398 -198.06398 -3.6903667e-05 -4.2274963e-05 -4.0102091e-05 -2.8333946e-05 -198.06398 0 Loop time of 47.6713 on 1 procs for 1456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.06271921 -198.063980451 -198.063980451 Force two-norm initial, final = 0.428773 3.05989e-07 Force max component initial, final = 0.35403 1.72259e-07 Final line search alpha, max atom move = 1 1.72259e-07 Iterations, force evaluations = 1456 2912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.925 | 42.925 | 42.925 | 0.0 | 90.04 Neigh | 2.1707 | 2.1707 | 2.1707 | 0.0 | 4.55 Comm | 0.80321 | 0.80321 | 0.80321 | 0.0 | 1.68 Output | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.00 Modify | 0.0031812 | 0.0031812 | 0.0031812 | 0.0 | 0.01 Other | | 1.769 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 275 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717458 -198.10817 -198.10817 -14.606156 50.188179 -12.790613 -81.216033 -198.10817 0 717500 -198.10911 -198.10911 -1.651488 -1.8754089 4.7843187 -7.8633739 -198.10911 0 717600 -198.10923 -198.10923 -0.73753934 -0.013842606 -1.9698715 -0.22890389 -198.10923 0 717700 -198.10925 -198.10925 0.44167916 0.73986195 0.15614819 0.42902733 -198.10925 0 717800 -198.10925 -198.10925 0.19160885 0.037469085 0.091908991 0.44544846 -198.10925 0 717900 -198.10925 -198.10925 -0.16607959 -0.30356517 -0.29457355 0.099899937 -198.10925 0 718000 -198.10925 -198.10925 -0.14476197 -0.084833275 -0.078018793 -0.27143385 -198.10925 0 718100 -198.10925 -198.10925 -0.036248529 -0.1263757 -0.13297397 0.15060409 -198.10925 0 718200 -198.10925 -198.10925 0.0501268 0.089104825 0.078940073 -0.017664496 -198.10925 0 718300 -198.10925 -198.10925 0.048426648 0.090989925 0.1018477 -0.047557682 -198.10925 0 718400 -198.10925 -198.10925 0.032852492 0.06660888 0.056771961 -0.024823365 -198.10925 0 718500 -198.10925 -198.10925 -0.0037829589 0.0032114213 -0.00044648415 -0.014113814 -198.10925 0 718600 -198.10925 -198.10925 0.0038121857 0.0081819525 0.0083393066 -0.0050847019 -198.10925 0 718700 -198.10925 -198.10925 0.0061085017 0.0097181013 0.0044698698 0.0041375341 -198.10925 0 718717 -198.10925 -198.10925 -0.0051052331 -0.002045991 -0.0062472858 -0.0070224224 -198.10925 0 Loop time of 40.8846 on 1 procs for 1259 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.108173438 -198.109252197 -198.109252197 Force two-norm initial, final = 0.3979 4.61924e-05 Force max component initial, final = 0.331041 2.86288e-05 Final line search alpha, max atom move = 1 2.86288e-05 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.051 | 37.051 | 37.051 | 0.0 | 90.62 Neigh | 1.5724 | 1.5724 | 1.5724 | 0.0 | 3.85 Comm | 0.6381 | 0.6381 | 0.6381 | 0.0 | 1.56 Output | 0.00053358 | 0.00053358 | 0.00053358 | 0.0 | 0.00 Modify | 0.018916 | 0.018916 | 0.018916 | 0.0 | 0.05 Other | | 1.604 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 203 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718717 -198.14576 -198.14576 -11.959678 42.276631 -11.09575 -67.059915 -198.14576 0 718800 -198.14648 -198.14648 -0.6755364 -0.48759034 -0.066381115 -1.4726377 -198.14648 0 718900 -198.14651 -198.14651 -0.25122877 -0.41327519 -0.16359459 -0.17681654 -198.14651 0 719000 -198.14651 -198.14651 0.13595471 0.20131586 0.24675143 -0.040203163 -198.14651 0 719100 -198.14651 -198.14651 0.12635555 0.043670911 0.033744205 0.30165154 -198.14651 0 719200 -198.14651 -198.14651 0.17120235 0.075512889 0.078124918 0.35996923 -198.14651 0 719300 -198.14651 -198.14651 0.14158193 0.072551123 0.070946579 0.28124808 -198.14651 0 719400 -198.14651 -198.14651 0.11377779 0.060095847 0.060992455 0.22024508 -198.14651 0 719500 -198.14651 -198.14651 0.098878019 0.055515987 0.056091925 0.18502615 -198.14651 0 719600 -198.14651 -198.14651 0.07794153 0.052654287 0.052325479 0.12884482 -198.14651 0 719700 -198.14651 -198.14651 0.07755673 0.054130493 0.054626401 0.1239133 -198.14651 0 719800 -198.14651 -198.14651 -0.0060127193 -0.0028083568 -0.0034350448 -0.011794756 -198.14651 0 719900 -198.14651 -198.14651 0.00063217335 0.0001782574 0.0013344396 0.00038382304 -198.14651 0 720000 -198.14651 -198.14651 0.0011418902 0.00068544923 0.0026773989 6.2822426e-05 -198.14651 0 720100 -198.14651 -198.14651 7.5564461e-05 0.0001959945 -2.9646025e-06 3.366349e-05 -198.14651 0 720153 -198.14651 -198.14651 -3.5226401e-06 -2.7567926e-06 9.6779064e-06 -1.7489034e-05 -198.14651 0 Loop time of 45.7878 on 1 procs for 1436 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.145763356 -198.146513268 -198.146513268 Force two-norm initial, final = 0.330582 8.29566e-08 Force max component initial, final = 0.273301 7.12874e-08 Final line search alpha, max atom move = 1 7.12874e-08 Iterations, force evaluations = 1436 2872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.265 | 42.265 | 42.265 | 0.0 | 92.31 Neigh | 1.1541 | 1.1541 | 1.1541 | 0.0 | 2.52 Comm | 0.58548 | 0.58548 | 0.58548 | 0.0 | 1.28 Output | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.00 Modify | 0.023538 | 0.023538 | 0.023538 | 0.0 | 0.05 Other | | 1.759 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 128 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 : 720153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720153 -198.1718 -198.1718 -8.2212191 30.205239 -7.9390453 -46.929852 -198.1718 0 720200 -198.17214 -198.17214 0.53570214 2.7328925 0.72185292 -1.847639 -198.17214 0 720300 -198.17217 -198.17217 -0.87118648 -0.75576761 -2.1609067 0.30311489 -198.17217 0 720400 -198.17218 -198.17218 -0.23450434 0.33857523 -0.3331457 -0.70894255 -198.17218 0 720500 -198.17218 -198.17218 0.1504222 0.22736454 0.27123354 -0.04733148 -198.17218 0 720600 -198.17218 -198.17218 0.098944951 0.061472258 0.10258058 0.13278202 -198.17218 0 720700 -198.17218 -198.17218 -0.015584448 0.066928684 -0.034047346 -0.079634681 -198.17218 0 720800 -198.17218 -198.17218 0.011615065 -0.0012911689 -0.0024158301 0.038552195 -198.17218 0 720900 -198.17218 -198.17218 0.0078730511 0.031601604 9.6196701e-05 -0.0080786476 -198.17218 0 720984 -198.17218 -198.17218 0.0088088219 0.017293836 0.0027086644 0.0064239654 -198.17218 0 Loop time of 26.9503 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171799429 -198.172181703 -198.172181703 Force two-norm initial, final = 0.232736 7.87861e-05 Force max component initial, final = 0.191241 7.04546e-05 Final line search alpha, max atom move = 1 7.04546e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.188 | 24.188 | 24.188 | 0.0 | 89.75 Neigh | 1.2025 | 1.2025 | 1.2025 | 0.0 | 4.46 Comm | 0.56823 | 0.56823 | 0.56823 | 0.0 | 2.11 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.0018244 | 0.0018244 | 0.0018244 | 0.0 | 0.01 Other | | 0.9893 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 146 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 : 720984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720984 -198.18334 -198.18334 -3.0645571 14.814283 -4.9056213 -19.102333 -198.18334 0 721000 -198.1834 -198.1834 3.151269 6.6327158 6.2461086 -3.4250174 -198.1834 0 721100 -198.18342 -198.18342 0.56709019 0.0064114453 0.019808393 1.6750507 -198.18342 0 721200 -198.18342 -198.18342 0.33437217 0.1441864 0.14682368 0.71210642 -198.18342 0 721300 -198.18342 -198.18342 0.20707106 0.18264128 0.17649886 0.26207304 -198.18342 0 721400 -198.18342 -198.18342 -0.053321726 -0.043523965 -0.25616275 0.13972154 -198.18342 0 721500 -198.18342 -198.18342 -0.0086818577 0.01980003 -0.017532447 -0.028313157 -198.18342 0 721600 -198.18342 -198.18342 6.8729075e-06 -0.039889802 -0.023993586 0.063904007 -198.18342 0 721700 -198.18342 -198.18342 0.0032828015 0.047715686 -0.041367389 0.0035001072 -198.18342 0 721800 -198.18342 -198.18342 -0.0022171879 -0.0015545954 -0.0026414107 -0.0024555577 -198.18342 0 721896 -198.18342 -198.18342 -1.4223197e-05 -2.7554845e-06 -2.5361976e-05 -1.455213e-05 -198.18342 0 Loop time of 28.2621 on 1 procs for 912 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.183341128 -198.183419115 -198.183419115 Force two-norm initial, final = 0.102023 1.20857e-07 Force max component initial, final = 0.0778428 1.03353e-07 Final line search alpha, max atom move = 1 1.03353e-07 Iterations, force evaluations = 912 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.574 | 26.574 | 26.574 | 0.0 | 94.03 Neigh | 0.32005 | 0.32005 | 0.32005 | 0.0 | 1.13 Comm | 0.48212 | 0.48212 | 0.48212 | 0.0 | 1.71 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.022419 | 0.022419 | 0.022419 | 0.0 | 0.08 Other | | 0.8635 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 721896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721896 -198.17893 -198.17893 0.7145525 -2.4118025 -1.4915341 6.046994 -198.17893 0 721900 -198.17894 -198.17894 -5.195005 -0.40244429 -10.320159 -4.8624116 -198.17894 0 722000 -198.17895 -198.17895 0.760571 1.1498673 1.0331132 0.09873251 -198.17895 0 722100 -198.17895 -198.17895 0.10555422 0.10063572 0.12036217 0.095664757 -198.17895 0 722200 -198.17895 -198.17895 -0.0036464689 -0.061623164 0.031217509 0.019466248 -198.17895 0 722300 -198.17895 -198.17895 0.018870379 -0.011397428 0.021159469 0.046849096 -198.17895 0 722400 -198.17895 -198.17895 -0.0062024111 -0.061697452 0.032087141 0.011003077 -198.17895 0 722500 -198.17895 -198.17895 -0.0011725243 0.002395228 0.00081000145 -0.0067228024 -198.17895 0 722600 -198.17895 -198.17895 3.3808986e-05 -0.00065461135 0.00057674854 0.00017928977 -198.17895 0 722607 -198.17895 -198.17895 1.1533016e-07 -7.795498e-06 7.2983376e-06 8.4315088e-07 -198.17895 0 Loop time of 21.9661 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.17893379 -198.178952288 -198.178952288 Force two-norm initial, final = 0.0286623 4.57626e-07 Force max component initial, final = 0.0246411 9.59971e-08 Final line search alpha, max atom move = 0.5 4.79986e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.637 | 20.637 | 20.637 | 0.0 | 93.95 Neigh | 0.21257 | 0.21257 | 0.21257 | 0.0 | 0.97 Comm | 0.3478 | 0.3478 | 0.3478 | 0.0 | 1.58 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0016081 | 0.0016081 | 0.0016081 | 0.0 | 0.01 Other | | 0.767 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722607 -198.15889 -198.15889 5.7750528 -19.661158 1.216554 35.769763 -198.15889 0 722700 -198.1591 -198.1591 0.61926964 0.3498715 -0.932317 2.4402544 -198.1591 0 722800 -198.15911 -198.15911 -0.3545386 -0.13818862 -0.13317332 -0.79225388 -198.15911 0 722900 -198.15911 -198.15911 -0.33440599 -0.13456312 -0.14590735 -0.72274749 -198.15911 0 723000 -198.15911 -198.15911 0.040701072 0.010974963 0.046514279 0.064613976 -198.15911 0 723100 -198.15911 -198.15911 0.29321327 0.30655454 0.22331806 0.34976721 -198.15911 0 723200 -198.15911 -198.15911 0.0026886088 0.012693107 -0.014702845 0.010075565 -198.15911 0 723300 -198.15911 -198.15911 -0.0065627332 -0.0012690398 -0.012892024 -0.0055271356 -198.15911 0 723400 -198.15911 -198.15911 0.0051519986 0.0052039595 0.0081763063 0.0020757299 -198.15911 0 723494 -198.15911 -198.15911 0.002400535 -0.0044658597 0.0010886246 0.01057884 -198.15911 0 Loop time of 28.3303 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.158891693 -198.159110456 -198.159110456 Force two-norm initial, final = 0.169006 4.73003e-05 Force max component initial, final = 0.14576 4.31044e-05 Final line search alpha, max atom move = 1 4.31044e-05 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.982 | 25.982 | 25.982 | 0.0 | 91.71 Neigh | 0.7506 | 0.7506 | 0.7506 | 0.0 | 2.65 Comm | 0.43378 | 0.43378 | 0.43378 | 0.0 | 1.53 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.022374 | 0.022374 | 0.022374 | 0.0 | 0.08 Other | | 1.141 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 98 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 : 723494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723494 -198.12527 -198.12527 12.859065 -32.569386 6.6561388 64.490443 -198.12527 0 723500 -198.12566 -198.12566 14.48699 9.2864749 15.281067 18.893428 -198.12566 0 723600 -198.12587 -198.12587 0.47108581 0.67730416 0.5512022 0.18475108 -198.12587 0 723700 -198.12589 -198.12589 0.67962039 0.13123543 0.71748243 1.1901433 -198.12589 0 723800 -198.1259 -198.1259 0.23361959 0.25431464 0.30515146 0.14139267 -198.1259 0 723900 -198.1259 -198.1259 0.27471307 0.33744171 0.25010924 0.23658826 -198.1259 0 724000 -198.1259 -198.1259 0.25907851 0.43371772 0.44361454 -0.10009674 -198.1259 0 724100 -198.1259 -198.1259 0.12929118 0.23645891 0.2304476 -0.079032969 -198.1259 0 724200 -198.1259 -198.1259 0.070677648 0.076459058 0.075214633 0.060359252 -198.1259 0 724300 -198.1259 -198.1259 0.10546221 0.18510417 0.18727174 -0.055989282 -198.1259 0 724400 -198.1259 -198.1259 0.102854 0.1930336 0.19108748 -0.075559085 -198.1259 0 724500 -198.1259 -198.1259 0.078189001 0.15120977 0.15255237 -0.069195134 -198.1259 0 724600 -198.1259 -198.1259 0.049502319 0.023430976 0.022633378 0.1024426 -198.1259 0 724700 -198.1259 -198.1259 -0.08054796 -0.061777085 -0.111928 -0.067938797 -198.1259 0 724800 -198.1259 -198.1259 0.0039244509 -0.037948061 0.083325174 -0.03360376 -198.1259 0 724900 -198.1259 -198.1259 0.00037241976 -0.00015729233 0.01873083 -0.017456279 -198.1259 0 725000 -198.1259 -198.1259 1.9296189e-05 0.0018207439 -0.0019190175 0.00015616217 -198.1259 0 725040 -198.1259 -198.1259 -3.0021394e-07 1.2486565e-06 -1.2830049e-06 -8.6629339e-07 -198.1259 0 Loop time of 48.7936 on 1 procs for 1546 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.125268303 -198.125898135 -198.125898135 Force two-norm initial, final = 0.299782 2.25288e-07 Force max component initial, final = 0.262809 4.82036e-08 Final line search alpha, max atom move = 0.5 2.41018e-08 Iterations, force evaluations = 1546 3091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.286 | 45.286 | 45.286 | 0.0 | 92.81 Neigh | 0.64886 | 0.64886 | 0.64886 | 0.0 | 1.33 Comm | 0.85978 | 0.85978 | 0.85978 | 0.0 | 1.76 Output | 0.00066829 | 0.00066829 | 0.00066829 | 0.0 | 0.00 Modify | 0.0034201 | 0.0034201 | 0.0034201 | 0.0 | 0.01 Other | | 1.995 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725040 -198.08159 -198.08159 13.045526 -47.449783 9.2592724 77.327087 -198.08159 0 725100 -198.08252 -198.08252 -0.4162428 -1.2120192 -1.5751132 1.538404 -198.08252 0 725200 -198.08257 -198.08257 0.44102975 2.0636244 -0.08734656 -0.65318859 -198.08257 0 725300 -198.08258 -198.08258 0.1813577 -0.079633294 0.16985717 0.45384924 -198.08258 0 725400 -198.08258 -198.08258 0.25946727 0.14283332 0.25328983 0.38227866 -198.08258 0 725500 -198.08258 -198.08258 0.10596188 0.20477038 0.19231655 -0.079201284 -198.08258 0 725600 -198.08258 -198.08258 0.062292974 0.12326816 0.1282193 -0.064608534 -198.08258 0 725700 -198.08258 -198.08258 0.079322715 0.16589033 0.15603567 -0.08395786 -198.08258 0 725800 -198.08258 -198.08258 -0.020158628 -0.027618357 0.017166168 -0.050023694 -198.08258 0 725900 -198.08258 -198.08258 -0.012915835 -0.011799189 -0.019551234 -0.0073970825 -198.08258 0 726000 -198.08258 -198.08258 0.014844462 0.012161024 0.0026787764 0.029693585 -198.08258 0 726100 -198.08258 -198.08258 -2.40983e-06 0.00030842302 -3.6225809e-06 -0.00031202993 -198.08258 0 726102 -198.08258 -198.08258 2.4253696e-07 -5.4112192e-05 1.0580373e-05 4.4259431e-05 -198.08258 0 Loop time of 34.7636 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.081587435 -198.082581441 -198.082581441 Force two-norm initial, final = 0.37716 7.72717e-07 Force max component initial, final = 0.315132 2.20614e-07 Final line search alpha, max atom move = 0.5 1.10307e-07 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.818 | 30.818 | 30.818 | 0.0 | 88.65 Neigh | 2.0461 | 2.0461 | 2.0461 | 0.0 | 5.89 Comm | 0.55459 | 0.55459 | 0.55459 | 0.0 | 1.60 Output | 0.016776 | 0.016776 | 0.016776 | 0.0 | 0.05 Modify | 0.02267 | 0.02267 | 0.02267 | 0.0 | 0.07 Other | | 1.306 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 201 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 726102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726102 -198.03175 -198.03175 19.063828 -52.236552 11.677007 97.75103 -198.03175 0 726200 -198.03309 -198.03309 1.3363146 5.6057814 2.1700107 -3.7668483 -198.03309 0 726300 -198.03312 -198.03312 -0.12870665 -0.80891974 0.9741438 -0.55134402 -198.03312 0 726400 -198.03313 -198.03313 -0.37002578 -0.63820459 0.36371816 -0.83559091 -198.03313 0 726500 -198.03313 -198.03313 0.1355156 0.17449298 0.24946747 -0.017413651 -198.03313 0 726600 -198.03313 -198.03313 0.13665705 0.27931278 0.22446708 -0.093808702 -198.03313 0 726700 -198.03313 -198.03313 0.085912626 0.16086898 0.18693936 -0.090070463 -198.03313 0 726800 -198.03313 -198.03313 0.015315807 0.044493161 0.041049899 -0.03959564 -198.03313 0 726900 -198.03313 -198.03313 0.086249558 0.062482965 0.06014369 0.13612202 -198.03313 0 727000 -198.03313 -198.03313 0.0048842682 -0.053070039 -0.069156454 0.1368793 -198.03313 0 727058 -198.03313 -198.03313 0.00072199977 -0.00057049586 0.0015145237 0.0012219714 -198.03313 0 Loop time of 31.0446 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.031753445 -198.0331264 -198.0331264 Force two-norm initial, final = 0.460266 1.12289e-05 Force max component initial, final = 0.398411 6.17322e-06 Final line search alpha, max atom move = 1 6.17322e-06 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.87 | 27.87 | 27.87 | 0.0 | 89.77 Neigh | 1.2504 | 1.2504 | 1.2504 | 0.0 | 4.03 Comm | 0.6162 | 0.6162 | 0.6162 | 0.0 | 1.98 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0020278 | 0.0020278 | 0.0020278 | 0.0 | 0.01 Other | | 1.306 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 163 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 : 727058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727058 -197.97996 -197.97996 16.371855 -59.22657 11.679489 96.662648 -197.97996 0 727100 -197.98128 -197.98128 -1.9186115 -4.3550472 -1.7376239 0.33683669 -197.98128 0 727200 -197.98136 -197.98136 -0.72835453 -0.58743914 -0.91070228 -0.68692216 -197.98136 0 727300 -197.98138 -197.98138 -0.57903535 -0.85118195 0.18259234 -1.0685164 -197.98138 0 727400 -197.98138 -197.98138 -0.18106427 0.11223466 -0.053375804 -0.60205167 -197.98138 0 727500 -197.98138 -197.98138 -0.044241426 -0.085988549 -0.055339824 0.0086040938 -197.98138 0 727600 -197.98138 -197.98138 -0.081478008 -0.14795167 -0.18916204 0.092679689 -197.98138 0 727700 -197.98138 -197.98138 0.031898883 0.0018090024 -0.0056826622 0.099570308 -197.98138 0 727800 -197.98138 -197.98138 0.0015621757 0.01361848 0.037062244 -0.045994196 -197.98138 0 727900 -197.98138 -197.98138 0.011679093 0.0038220477 0.0084139364 0.022801296 -197.98138 0 728000 -197.98138 -197.98138 -0.0019564393 -0.015867695 -0.0089320423 0.01893042 -197.98138 0 728100 -197.98138 -197.98138 -0.0043822655 -0.0072932479 -0.00092962523 -0.0049239233 -197.98138 0 728200 -197.98138 -197.98138 0.001966316 0.0020312066 0.0016732303 0.0021945112 -197.98138 0 728238 -197.98138 -197.98138 0.00015621418 0.00047428155 0.0005134964 -0.00051913542 -197.98138 0 Loop time of 38.3309 on 1 procs for 1180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.979958116 -197.98138387 -197.98138387 Force two-norm initial, final = 0.471015 3.55571e-06 Force max component initial, final = 0.394048 2.11587e-06 Final line search alpha, max atom move = 1 2.11587e-06 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.732 | 34.732 | 34.732 | 0.0 | 90.61 Neigh | 1.5253 | 1.5253 | 1.5253 | 0.0 | 3.98 Comm | 0.57957 | 0.57957 | 0.57957 | 0.0 | 1.51 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.0026081 | 0.0026081 | 0.0026081 | 0.0 | 0.01 Other | | 1.491 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 196 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 728238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728238 -197.92952 -197.92952 17.046504 -57.802812 11.584222 97.358102 -197.92952 0 728300 -197.93082 -197.93082 3.8228652 5.4508615 1.8085827 4.2091513 -197.93082 0 728400 -197.93087 -197.93087 -1.0657078 -2.5520853 -1.8183095 1.1732716 -197.93087 0 728500 -197.93088 -197.93088 0.74272437 0.55459523 -0.94390784 2.6174857 -197.93088 0 728600 -197.93089 -197.93089 0.0092006 0.041071841 0.028956752 -0.042426793 -197.93089 0 728700 -197.93089 -197.93089 -0.13907096 -0.20373975 -0.27586625 0.062393124 -197.93089 0 728800 -197.93089 -197.93089 -0.12862181 -0.28534886 -0.22883923 0.12832267 -197.93089 0 728900 -197.93089 -197.93089 -0.063838842 -0.16788344 -0.15289153 0.12925845 -197.93089 0 729000 -197.93089 -197.93089 0.058027686 -0.045523662 0.13371939 0.085887327 -197.93089 0 729100 -197.93089 -197.93089 0.098203402 0.18370184 0.0012461774 0.10966219 -197.93089 0 729200 -197.93089 -197.93089 0.1891457 0.22918118 0.24228309 0.095972816 -197.93089 0 729300 -197.93089 -197.93089 0.034615183 0.02587221 0.014389351 0.063583987 -197.93089 0 729359 -197.93089 -197.93089 0.0097620565 0.018035518 0.013750102 -0.0024994503 -197.93089 0 Loop time of 37.7497 on 1 procs for 1121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.929521941 -197.930891472 -197.930891472 Force two-norm initial, final = 0.470259 9.35336e-05 Force max component initial, final = 0.396947 7.35686e-05 Final line search alpha, max atom move = 1 7.35686e-05 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.724 | 32.724 | 32.724 | 0.0 | 86.69 Neigh | 2.9928 | 2.9928 | 2.9928 | 0.0 | 7.93 Comm | 0.69372 | 0.69372 | 0.69372 | 0.0 | 1.84 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.043123 | 0.043123 | 0.043123 | 0.0 | 0.11 Other | | 1.296 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 328 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729359 -197.88345 -197.88345 14.661188 -54.578187 10.566493 87.995258 -197.88345 0 729400 -197.8845 -197.8845 0.10569566 -5.6859537 3.5747339 2.4283067 -197.8845 0 729500 -197.88457 -197.88457 -0.19062283 -0.35915229 -0.00079953092 -0.21191668 -197.88457 0 729600 -197.88458 -197.88458 0.26949788 0.48452977 0.049002672 0.27496119 -197.88458 0 729700 -197.88458 -197.88458 0.12503914 0.15536738 0.17539923 0.044350823 -197.88458 0 729800 -197.88458 -197.88458 -0.068993466 -0.042894278 -0.019478042 -0.14460808 -197.88458 0 729900 -197.88458 -197.88458 0.28090254 0.17648911 0.30499549 0.36122301 -197.88458 0 730000 -197.88458 -197.88458 0.1373357 0.10603545 0.046751914 0.25921975 -197.88458 0 730100 -197.88458 -197.88458 -0.092984316 -0.17478932 -0.13364701 0.029483376 -197.88458 0 730200 -197.88458 -197.88458 0.22994243 0.15213883 0.18943106 0.34825741 -197.88458 0 730300 -197.88458 -197.88458 0.096473828 0.044289336 0.050329765 0.19480238 -197.88458 0 730400 -197.88458 -197.88458 0.11227293 0.062350966 0.05513159 0.21933623 -197.88458 0 730500 -197.88458 -197.88458 -0.013014087 -0.025832306 -0.032010737 0.01880078 -197.88458 0 730600 -197.88458 -197.88458 -0.0012236476 0.059237649 0.025248201 -0.088156793 -197.88458 0 730700 -197.88458 -197.88458 -0.038228964 -0.051857477 -0.074713083 0.011883669 -197.88458 0 730800 -197.88458 -197.88458 -0.05214173 -0.0075542569 -0.069742427 -0.079128505 -197.88458 0 730900 -197.88458 -197.88458 0.00017692741 0.00023605842 0.000194342 0.0001003818 -197.88458 0 730948 -197.88458 -197.88458 -3.8255879e-05 -0.00038575552 0.00033068046 -5.9692579e-05 -197.88458 0 Loop time of 50.4242 on 1 procs for 1589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.883445866 -197.884578237 -197.884578237 Force two-norm initial, final = 0.430132 2.14733e-06 Force max component initial, final = 0.358834 1.57371e-06 Final line search alpha, max atom move = 1 1.57371e-06 Iterations, force evaluations = 1589 3178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.132 | 46.132 | 46.132 | 0.0 | 91.49 Neigh | 1.2796 | 1.2796 | 1.2796 | 0.0 | 2.54 Comm | 1.0456 | 1.0456 | 1.0456 | 0.0 | 2.07 Output | 0.00070834 | 0.00070834 | 0.00070834 | 0.0 | 0.00 Modify | 0.0035596 | 0.0035596 | 0.0035596 | 0.0 | 0.01 Other | | 1.963 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 146 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 : 730948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730948 -197.84392 -197.84392 13.738322 -45.505962 9.5325248 77.188402 -197.84392 0 731000 -197.84472 -197.84472 3.1763117 -0.41726567 3.9704576 5.975743 -197.84472 0 731100 -197.84476 -197.84476 -0.044505326 -0.28150743 -1.3104543 1.4584458 -197.84476 0 731200 -197.84476 -197.84476 0.2497063 0.45258238 0.29213545 0.0044010647 -197.84476 0 731300 -197.84476 -197.84476 0.062242937 0.047227202 0.019077208 0.1204244 -197.84476 0 731400 -197.84476 -197.84476 0.040185826 -0.031884363 0.0095066487 0.14293519 -197.84476 0 731500 -197.84476 -197.84476 -0.40739646 -0.23369614 -1.0053755 0.016882272 -197.84476 0 731600 -197.84476 -197.84476 -0.094793782 -0.12549869 -0.11449476 -0.0443879 -197.84476 0 731700 -197.84476 -197.84476 -0.12137557 -0.20822589 -0.19738606 0.041485246 -197.84476 0 731800 -197.84476 -197.84476 -0.093548362 -0.17708782 -0.16775465 0.064197386 -197.84476 0 731900 -197.84476 -197.84476 -0.072705655 -0.1405776 -0.13326881 0.055729449 -197.84476 0 732000 -197.84476 -197.84476 -0.084051766 -0.11207792 -0.13683121 -0.0032461627 -197.84476 0 732100 -197.84476 -197.84476 0.07012323 0.11729617 0.12485982 -0.031786303 -197.84476 0 732200 -197.84476 -197.84476 0.032513672 0.041362115 0.11809143 -0.061912532 -197.84476 0 732300 -197.84476 -197.84476 0.093751801 0.18205044 0.15089909 -0.051694133 -197.84476 0 732400 -197.84476 -197.84476 0.099629202 0.18832767 0.16493491 -0.054374981 -197.84476 0 732500 -197.84476 -197.84476 0.065827314 0.13144834 0.12414593 -0.058112324 -197.84476 0 732600 -197.84476 -197.84476 0.04769713 0.10125687 0.10043772 -0.058603204 -197.84476 0 732700 -197.84476 -197.84476 0.037488583 0.092291417 0.08356955 -0.063395219 -197.84476 0 732800 -197.84476 -197.84476 -0.00921502 -0.024496821 -0.022720669 0.01957243 -197.84476 0 732900 -197.84476 -197.84476 -0.036328036 -0.068434561 -0.064778349 0.024228803 -197.84476 0 733000 -197.84476 -197.84476 -0.010552105 -0.023298944 -0.021841383 0.013484013 -197.84476 0 733100 -197.84476 -197.84476 0.042805202 0.050988605 0.050132104 0.027294899 -197.84476 0 733200 -197.84476 -197.84476 0.0076962275 0.0092185407 0.0090585625 0.0048115792 -197.84476 0 733300 -197.84476 -197.84476 0.0061799961 0.0077928831 0.0080936926 0.0026534126 -197.84476 0 733400 -197.84476 -197.84476 -2.5540055e-05 -6.1268797e-05 -3.150722e-05 1.6155851e-05 -197.84476 0 733452 -197.84476 -197.84476 -6.7116453e-05 -6.6123542e-05 -2.3712983e-05 -0.00011151283 -197.84476 0 Loop time of 78.8635 on 1 procs for 2504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.843921588 -197.844761689 -197.844761689 Force two-norm initial, final = 0.372387 8.274e-07 Force max component initial, final = 0.314809 4.54735e-07 Final line search alpha, max atom move = 1 4.54735e-07 Iterations, force evaluations = 2504 5007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.091 | 73.091 | 73.091 | 0.0 | 92.68 Neigh | 1.3769 | 1.3769 | 1.3769 | 0.0 | 1.75 Comm | 1.156 | 1.156 | 1.156 | 0.0 | 1.47 Output | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.00 Modify | 0.046219 | 0.046219 | 0.046219 | 0.0 | 0.06 Other | | 3.192 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 733452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733452 -197.81272 -197.81272 11.900179 -34.886947 8.6628811 61.924604 -197.81272 0 733500 -197.81322 -197.81322 -5.440318 -9.9962083 -4.7485233 -1.5762225 -197.81322 0 733600 -197.81324 -197.81324 -0.9413085 -1.3645181 -1.2608328 -0.19857456 -197.81324 0 733700 -197.81325 -197.81325 -0.063968535 -0.13742338 -0.18405187 0.12956965 -197.81325 0 733800 -197.81325 -197.81325 -0.21149923 -0.58619026 -0.5070307 0.45872326 -197.81325 0 733900 -197.81325 -197.81325 -0.47477938 -0.34580765 -0.31567845 -0.76285206 -197.81325 0 734000 -197.81325 -197.81325 -0.13338825 -0.055830026 -0.060642617 -0.28369209 -197.81325 0 734100 -197.81325 -197.81325 -0.12374492 -0.055487944 -0.066983842 -0.24876298 -197.81325 0 734200 -197.81325 -197.81325 0.1114283 0.080115488 0.038734154 0.21543526 -197.81325 0 734300 -197.81325 -197.81325 0.051494028 0.020053224 0.030092644 0.10433622 -197.81325 0 734400 -197.81325 -197.81325 0.02293519 0.0061235489 0.018556873 0.044125147 -197.81325 0 734500 -197.81325 -197.81325 0.025709309 0.0064881727 0.019025602 0.051614151 -197.81325 0 734600 -197.81325 -197.81325 0.014481452 0.011357425 0.00657451 0.02551242 -197.81325 0 734700 -197.81325 -197.81325 0.002773212 -0.0014706755 0.0043589224 0.0054313891 -197.81325 0 734800 -197.81325 -197.81325 -0.0039024933 -0.0024321511 -0.0045679393 -0.0047073897 -197.81325 0 734900 -197.81325 -197.81325 0.00090068066 0.00026626523 0.00017873543 0.0022570413 -197.81325 0 735000 -197.81325 -197.81325 -0.00012616225 0.00056500202 0.00091723837 -0.0018607271 -197.81325 0 735100 -197.81325 -197.81325 -0.00075833321 -0.0017168082 -0.0016404481 0.0010822567 -197.81325 0 735174 -197.81325 -197.81325 0.0010315174 0.0014958116 0.0018137278 -0.00021498725 -197.81325 0 Loop time of 54.769 on 1 procs for 1722 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.812719968 -197.813250144 -197.813250144 Force two-norm initial, final = 0.295915 1.06153e-05 Force max component initial, final = 0.252579 7.39813e-06 Final line search alpha, max atom move = 1 7.39813e-06 Iterations, force evaluations = 1722 3443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.357 | 50.357 | 50.357 | 0.0 | 91.95 Neigh | 1.0226 | 1.0226 | 1.0226 | 0.0 | 1.87 Comm | 1.0242 | 1.0242 | 1.0242 | 0.0 | 1.87 Output | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.00 Modify | 0.024181 | 0.024181 | 0.024181 | 0.0 | 0.04 Other | | 2.34 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 130 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 : 735174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735174 -197.79104 -197.79104 8.5893306 -23.264417 5.6502897 43.382119 -197.79104 0 735200 -197.79126 -197.79126 -4.8504761 -5.1531194 -3.3098322 -6.0884767 -197.79126 0 735300 -197.79129 -197.79129 1.1884662 -0.060163298 2.3594238 1.2661383 -197.79129 0 735400 -197.7913 -197.7913 -0.31524777 -0.0079389595 -0.56905783 -0.36874653 -197.7913 0 735500 -197.7913 -197.7913 -0.8916158 -1.2751605 -1.3399947 -0.059692156 -197.7913 0 735600 -197.7913 -197.7913 -0.41506568 -0.36044166 -0.3635409 -0.52121448 -197.7913 0 735700 -197.7913 -197.7913 -0.09531562 -0.034312237 -0.0587279 -0.19290672 -197.7913 0 735800 -197.7913 -197.7913 -0.091709949 -0.037638224 -0.054742387 -0.18274924 -197.7913 0 735900 -197.7913 -197.7913 0.0078788896 4.2446311e-06 0.0010303433 0.022602081 -197.7913 0 736000 -197.7913 -197.7913 0.17108966 0.26483558 0.25272715 -0.0042937604 -197.7913 0 736100 -197.7913 -197.7913 0.02139697 0.069569626 0.063211249 -0.068589965 -197.7913 0 736200 -197.7913 -197.7913 -0.060841451 -0.039879101 -0.042813334 -0.099831918 -197.7913 0 736300 -197.7913 -197.7913 -0.0051273931 -0.010543792 -0.010721183 0.005882796 -197.7913 0 736339 -197.7913 -197.7913 0.0065189411 0.0046113567 0.0021786348 0.012766832 -197.7913 0 Loop time of 37.5749 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 = -197.791043729 -197.79130397 -197.79130397 Force two-norm initial, final = 0.204858 5.95742e-05 Force max component initial, final = 0.176968 5.20766e-05 Final line search alpha, max atom move = 1 5.20766e-05 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.466 | 34.466 | 34.466 | 0.0 | 91.73 Neigh | 1.215 | 1.215 | 1.215 | 0.0 | 3.23 Comm | 0.53018 | 0.53018 | 0.53018 | 0.0 | 1.41 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.022961 | 0.022961 | 0.022961 | 0.0 | 0.06 Other | | 1.34 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 162 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 : 736339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736339 -197.77971 -197.77971 3.6824799 -13.751296 2.2911128 22.507623 -197.77971 0 736400 -197.77978 -197.77978 1.3573798 0.28623974 2.4664601 1.3194395 -197.77978 0 736500 -197.77978 -197.77978 -0.089060052 -0.056873202 0.0026235705 -0.21293052 -197.77978 0 736600 -197.77978 -197.77978 -0.13093868 -0.21265397 -0.17901252 -0.0011495353 -197.77978 0 736700 -197.77978 -197.77978 -0.15566845 -0.25958903 -0.24568833 0.038272011 -197.77978 0 736800 -197.77978 -197.77978 -0.099746121 -0.17989768 -0.16923373 0.049893044 -197.77978 0 736900 -197.77978 -197.77978 -0.064255384 -0.12288036 -0.1150868 0.045201009 -197.77978 0 737000 -197.77978 -197.77978 -0.043486749 -0.089650607 -0.083479161 0.042669522 -197.77978 0 737100 -197.77978 -197.77978 0.046738963 0.026364913 0.029274445 0.08457753 -197.77978 0 737200 -197.77978 -197.77978 0.059057979 0.040196171 0.042919627 0.09405814 -197.77978 0 737300 -197.77978 -197.77978 0.0346286 0.020816439 0.022788111 0.060281252 -197.77978 0 737400 -197.77978 -197.77978 0.0027542126 0.016125304 0.01423487 -0.022097537 -197.77978 0 737500 -197.77978 -197.77978 0.00085866945 0.0033294929 0.00085262063 -0.0016061052 -197.77978 0 737600 -197.77978 -197.77978 0.0020416035 0.0013726831 0.0058081661 -0.0010560387 -197.77978 0 737700 -197.77978 -197.77978 0.0011841505 0.0014174614 0.0017489639 0.00038602617 -197.77978 0 737759 -197.77978 -197.77978 0.00091837749 0.0010466062 0.00112915 0.00057937627 -197.77978 0 Loop time of 44.8857 on 1 procs for 1420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.77971019 -197.779784678 -197.779784678 Force two-norm initial, final = 0.109476 8.34363e-06 Force max component initial, final = 0.0918229 4.60659e-06 Final line search alpha, max atom move = 1 4.60659e-06 Iterations, force evaluations = 1420 2840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.354 | 41.354 | 41.354 | 0.0 | 92.13 Neigh | 0.6602 | 0.6602 | 0.6602 | 0.0 | 1.47 Comm | 0.93528 | 0.93528 | 0.93528 | 0.0 | 2.08 Output | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.00 Modify | 0.0031497 | 0.0031497 | 0.0031497 | 0.0 | 0.01 Other | | 1.932 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737759 -197.77904 -197.77904 0.20318586 -1.1187812 0.042666141 1.6856726 -197.77904 0 737800 -197.77905 -197.77905 -0.056334986 -0.14399651 -0.1042593 0.079250852 -197.77905 0 737900 -197.77905 -197.77905 -0.13783491 -0.22896195 -0.20870646 0.024163682 -197.77905 0 738000 -197.77905 -197.77905 -0.088968612 -0.16094643 -0.15400668 0.048047271 -197.77905 0 738100 -197.77905 -197.77905 -0.082917456 -0.15591008 -0.15015546 0.057313171 -197.77905 0 738200 -197.77905 -197.77905 -0.063175726 -0.11469761 -0.1078756 0.033046032 -197.77905 0 738300 -197.77905 -197.77905 -0.042370088 -0.082774914 -0.077499352 0.033164003 -197.77905 0 738400 -197.77905 -197.77905 -0.046651943 -0.094896194 -0.088523411 0.043463776 -197.77905 0 738500 -197.77905 -197.77905 0.066210217 0.064960938 0.088056984 0.045612729 -197.77905 0 738600 -197.77905 -197.77905 0.0040325774 0.03339222 0.032002237 -0.053296724 -197.77905 0 738605 -197.77905 -197.77905 0.0033953719 0.0018955783 0.0028079187 0.0054826186 -197.77905 0 Loop time of 26.3993 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.779044716 -197.779049586 -197.779049586 Force two-norm initial, final = 0.00945937 3.18076e-05 Force max component initial, final = 0.00687721 2.23679e-05 Final line search alpha, max atom move = 1 2.23679e-05 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.695 | 24.695 | 24.695 | 0.0 | 93.54 Neigh | 0.08642 | 0.08642 | 0.08642 | 0.0 | 0.33 Comm | 0.37793 | 0.37793 | 0.37793 | 0.0 | 1.43 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.042646 | 0.042646 | 0.042646 | 0.0 | 0.16 Other | | 1.197 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738605 -197.78907 -197.78907 -3.238322 10.701523 -1.4010768 -19.015412 -197.78907 0 738700 -197.78912 -197.78912 0.25563429 0.028689833 0.0048288653 0.73338416 -197.78912 0 738800 -197.78912 -197.78912 -0.52977425 -0.49365292 -0.48683646 -0.60883336 -197.78912 0 738900 -197.78912 -197.78912 -0.057225154 -0.077395532 -0.10058287 0.0063029439 -197.78912 0 739000 -197.78912 -197.78912 -0.11792319 -0.038432559 -0.047806976 -0.26753005 -197.78912 0 739100 -197.78912 -197.78912 -0.085235552 -0.055495155 -0.058876835 -0.14133467 -197.78912 0 739200 -197.78912 -197.78912 0.076236169 0.17566306 0.16306004 -0.11001459 -197.78912 0 739300 -197.78912 -197.78912 0.0091086524 0.036998547 0.033392771 -0.04306536 -197.78912 0 739400 -197.78912 -197.78912 -0.015133938 -0.032857846 -0.023342849 0.010798882 -197.78912 0 739500 -197.78912 -197.78912 -0.014029446 -0.016859654 -0.014541459 -0.010687224 -197.78912 0 739600 -197.78912 -197.78912 -0.041920796 -0.072047034 -0.070921571 0.017206216 -197.78912 0 739665 -197.78912 -197.78912 0.011694138 0.0091475188 0.0097696485 0.016165247 -197.78912 0 Loop time of 33.3859 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.789065439 -197.789120527 -197.789120527 Force two-norm initial, final = 0.0905007 8.8756e-05 Force max component initial, final = 0.0775792 6.59529e-05 Final line search alpha, max atom move = 1 6.59529e-05 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.154 | 31.154 | 31.154 | 0.0 | 93.32 Neigh | 0.53592 | 0.53592 | 0.53592 | 0.0 | 1.61 Comm | 0.41542 | 0.41542 | 0.41542 | 0.0 | 1.24 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0023878 | 0.0023878 | 0.0023878 | 0.0 | 0.01 Other | | 1.278 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 739665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739665 -197.80944 -197.80944 -6.7629672 22.353608 -4.1552988 -38.487211 -197.80944 0 739700 -197.80963 -197.80963 -1.2260874 -1.160112 -1.6466144 -0.87153573 -197.80963 0 739800 -197.80965 -197.80965 0.89782914 2.2699964 1.6929022 -1.2694113 -197.80965 0 739900 -197.80965 -197.80965 0.11716918 0.21703996 0.32131127 -0.18684369 -197.80965 0 740000 -197.80965 -197.80965 0.049747666 0.11612942 0.1372318 -0.10411822 -197.80965 0 740100 -197.80965 -197.80965 0.035086433 0.046785107 0.045469916 0.013004275 -197.80965 0 740200 -197.80965 -197.80965 -0.0024056727 0.011629618 0.0099395922 -0.028786228 -197.80965 0 740300 -197.80965 -197.80965 -0.089085861 -0.040381458 -0.046709357 -0.18016677 -197.80965 0 740400 -197.80965 -197.80965 0.0033100434 0.0080593196 0.0069312037 -0.0050603931 -197.80965 0 740500 -197.80965 -197.80965 0.02038931 0.0048175502 0.006540193 0.049810187 -197.80965 0 740600 -197.80965 -197.80965 0.01215463 0.0069290284 -0.0038927945 0.033427657 -197.80965 0 740700 -197.80965 -197.80965 0.004959448 0.0029874486 0.0019247545 0.009966141 -197.80965 0 740800 -197.80965 -197.80965 -0.00091943449 -0.0013239081 -0.013896675 0.01246228 -197.80965 0 740900 -197.80965 -197.80965 0.0041466439 0.0037803288 0.0048646394 0.0037949635 -197.80965 0 741000 -197.80965 -197.80965 0.047355505 0.021064434 0.0238964 0.097105682 -197.80965 0 741100 -197.80965 -197.80965 -0.0094120517 -0.015948579 -0.0036288588 -0.0086587173 -197.80965 0 741200 -197.80965 -197.80965 0.0034048549 -0.0076691232 0.0058539323 0.012029756 -197.80965 0 741300 -197.80965 -197.80965 -0.01145377 -0.016528665 -0.0043632673 -0.013469379 -197.80965 0 741368 -197.80965 -197.80965 -3.2511397e-06 -3.5496544e-05 7.3844827e-05 -4.8101702e-05 -197.80965 0 Loop time of 53.4828 on 1 procs for 1703 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.809437007 -197.809653736 -197.809653736 Force two-norm initial, final = 0.184842 3.02346e-06 Force max component initial, final = 0.157014 6.18765e-07 Final line search alpha, max atom move = 0.5 3.09383e-07 Iterations, force evaluations = 1703 3404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.77 | 49.77 | 49.77 | 0.0 | 93.06 Neigh | 0.80481 | 0.80481 | 0.80481 | 0.0 | 1.50 Comm | 0.77396 | 0.77396 | 0.77396 | 0.0 | 1.45 Output | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.00 Modify | 0.024076 | 0.024076 | 0.024076 | 0.0 | 0.05 Other | | 2.109 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 91 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 741368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741368 -197.83941 -197.83941 -9.7209535 32.880808 -5.4445727 -56.599096 -197.83941 0 741400 -197.83983 -197.83983 1.0642628 -0.55637867 1.0934815 2.6556855 -197.83983 0 741500 -197.83986 -197.83986 -0.23779239 -0.070527846 0.021524727 -0.66437404 -197.83986 0 741600 -197.83987 -197.83987 0.18752567 0.2094014 0.067042011 0.28613359 -197.83987 0 741700 -197.83987 -197.83987 -0.069796478 -0.056049823 -0.028673622 -0.12466599 -197.83987 0 741800 -197.83987 -197.83987 -0.088223671 -0.044520519 -0.049133696 -0.1710168 -197.83987 0 741900 -197.83987 -197.83987 -0.038610668 -0.030152422 -0.031352249 -0.054327335 -197.83987 0 742000 -197.83987 -197.83987 -0.0016465366 -0.011319205 -0.010190688 0.016570283 -197.83987 0 742100 -197.83987 -197.83987 0.036520378 0.01220028 0.015313801 0.082047053 -197.83987 0 742200 -197.83987 -197.83987 0.017855439 0.010396663 0.011343122 0.031826533 -197.83987 0 742300 -197.83987 -197.83987 -0.0081865849 -0.012686965 -0.011332112 -0.00054067714 -197.83987 0 742400 -197.83987 -197.83987 -0.0041431897 -0.008247951 -0.0090845276 0.0049029095 -197.83987 0 742500 -197.83987 -197.83987 0.052378877 0.1084873 0.10301851 -0.054369182 -197.83987 0 742600 -197.83987 -197.83987 -0.073040075 -0.051842407 -0.053061823 -0.11421599 -197.83987 0 742700 -197.83987 -197.83987 0.091285315 0.14519267 0.15736114 -0.028697861 -197.83987 0 742800 -197.83987 -197.83987 0.014903329 0.022114451 0.020850407 0.00174513 -197.83987 0 742900 -197.83987 -197.83987 0.0097271852 0.003047266 0.0045046359 0.021629654 -197.83987 0 743000 -197.83987 -197.83987 -0.00014901688 -0.00044744088 -0.00050833665 0.00050872687 -197.83987 0 743029 -197.83987 -197.83987 -1.3070232e-06 -4.0916871e-06 6.5092189e-06 -6.3386014e-06 -197.83987 0 Loop time of 53.1932 on 1 procs for 1661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.839411874 -197.839874937 -197.839874937 Force two-norm initial, final = 0.271517 2.16742e-06 Force max component initial, final = 0.230886 3.84342e-07 Final line search alpha, max atom move = 0.5 1.92171e-07 Iterations, force evaluations = 1661 3320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.204 | 49.204 | 49.204 | 0.0 | 92.50 Neigh | 1.2387 | 1.2387 | 1.2387 | 0.0 | 2.33 Comm | 0.86126 | 0.86126 | 0.86126 | 0.0 | 1.62 Output | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.00 Modify | 0.0037909 | 0.0037909 | 0.0037909 | 0.0 | 0.01 Other | | 1.885 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 168 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 : 743029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743029 -197.87779 -197.87779 -12.429568 42.66385 -7.9584355 -71.994118 -197.87779 0 743100 -197.8785 -197.8785 -0.76953754 -1.8915443 -1.7353039 1.3182356 -197.8785 0 743200 -197.87853 -197.87853 -0.26901375 -2.177113 -1.6374567 3.0075285 -197.87853 0 743300 -197.87855 -197.87855 -0.47370185 0.10079394 0.23524626 -1.7571457 -197.87855 0 743400 -197.87856 -197.87856 -0.067257368 -0.028958816 -0.031148473 -0.14166481 -197.87856 0 743500 -197.87856 -197.87856 -0.15834516 -0.047052616 -0.070160991 -0.35782188 -197.87856 0 743600 -197.87856 -197.87856 -0.11940484 -0.051256023 -0.052803766 -0.25415472 -197.87856 0 743700 -197.87856 -197.87856 -0.095039455 -0.042827942 -0.048516731 -0.19377369 -197.87856 0 743800 -197.87856 -197.87856 -0.092971917 -0.038976526 -0.044753917 -0.19518531 -197.87856 0 743900 -197.87856 -197.87856 -0.074299464 -0.036008884 -0.040139634 -0.14674987 -197.87856 0 744000 -197.87856 -197.87856 -0.032326499 -0.023002426 -0.024055545 -0.049921527 -197.87856 0 744100 -197.87856 -197.87856 -0.012210239 -0.020226713 -0.019440374 0.0030363695 -197.87856 0 744200 -197.87856 -197.87856 -0.045053318 -0.076133574 -0.073082318 0.014055939 -197.87856 0 744300 -197.87856 -197.87856 -0.0051119008 -0.0093880396 -0.0089650306 0.0030173677 -197.87856 0 744400 -197.87856 -197.87856 0.0037399759 0.0036132913 0.0037373072 0.003869329 -197.87856 0 744495 -197.87856 -197.87856 -0.00010361677 -9.3453144e-05 -0.0001160257 -0.00010137145 -197.87856 0 Loop time of 48.5881 on 1 procs for 1466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.877794959 -197.878556566 -197.878556566 Force two-norm initial, final = 0.34742 2.37362e-06 Force max component initial, final = 0.293659 5.43364e-07 Final line search alpha, max atom move = 0.5 2.71682e-07 Iterations, force evaluations = 1466 2931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.149 | 43.149 | 43.149 | 0.0 | 88.81 Neigh | 2.6446 | 2.6446 | 2.6446 | 0.0 | 5.44 Comm | 0.88279 | 0.88279 | 0.88279 | 0.0 | 1.82 Output | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.00 Modify | 0.044132 | 0.044132 | 0.044132 | 0.0 | 0.09 Other | | 1.867 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 322 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744495 -197.92293 -197.92293 -15.528312 49.467723 -11.117057 -84.935601 -197.92293 0 744500 -197.92362 -197.92362 -10.572396 2.4040507 -19.923999 -14.19724 -197.92362 0 744600 -197.92395 -197.92395 -1.0379129 -2.2810586 -3.5380731 2.7053931 -197.92395 0 744700 -197.92397 -197.92397 1.0546612 -0.56805593 -0.11498005 3.8470197 -197.92397 0 744800 -197.924 -197.924 0.67631153 0.65608698 0.095592057 1.2772556 -197.924 0 744900 -197.924 -197.924 0.078004708 0.085408218 0.089214604 0.059391302 -197.924 0 745000 -197.924 -197.924 0.070587723 0.13113202 0.11278945 -0.032158303 -197.924 0 745100 -197.924 -197.924 -0.14013549 -0.30451317 -0.14999143 0.034098118 -197.924 0 745200 -197.924 -197.924 -0.011011566 -0.042661057 -0.058666966 0.068293324 -197.924 0 745300 -197.924 -197.924 -0.024920658 -0.051330315 -0.063677655 0.040245995 -197.924 0 745400 -197.924 -197.924 -0.016574437 -0.040296305 -0.041442433 0.032015426 -197.924 0 745500 -197.924 -197.924 -0.015618828 -0.047186519 -0.03156573 0.031895766 -197.924 0 745579 -197.924 -197.924 0.012978744 0.012057104 0.012169361 0.014709768 -197.924 0 Loop time of 37.0658 on 1 procs for 1084 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.922933493 -197.924002517 -197.924002517 Force two-norm initial, final = 0.408723 9.26487e-05 Force max component initial, final = 0.346406 6.00021e-05 Final line search alpha, max atom move = 1 6.00021e-05 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.814 | 31.814 | 31.814 | 0.0 | 85.83 Neigh | 3.0002 | 3.0002 | 3.0002 | 0.0 | 8.09 Comm | 0.733 | 0.733 | 0.733 | 0.0 | 1.98 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.0028653 | 0.0028653 | 0.0028653 | 0.0 | 0.01 Other | | 1.515 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 355 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745579 -197.97273 -197.97273 -16.637972 52.584222 -11.480423 -91.017714 -197.97273 0 745600 -197.97375 -197.97375 0.30368574 -4.5390465 -2.5466322 7.996736 -197.97375 0 745700 -197.97397 -197.97397 -0.38253978 -3.2114782 -0.52597494 2.5898338 -197.97397 0 745800 -197.97401 -197.97401 -0.02752561 -0.084853001 0.3920699 -0.38979373 -197.97401 0 745900 -197.97402 -197.97402 -0.13301338 0.18211562 -0.23957175 -0.34158401 -197.97402 0 746000 -197.97402 -197.97402 0.079119659 0.096175574 0.13004593 0.011137469 -197.97402 0 746100 -197.97402 -197.97402 0.088117349 0.16274449 0.14263419 -0.041026625 -197.97402 0 746200 -197.97402 -197.97402 0.0060595451 0.15612313 0.10200237 -0.23994687 -197.97402 0 746300 -197.97402 -197.97402 -0.0096485018 0.029549291 0.010749911 -0.069244708 -197.97402 0 746400 -197.97402 -197.97402 -0.074492116 -0.032495191 -0.029293386 -0.16168777 -197.97402 0 746500 -197.97402 -197.97402 -0.078606732 -0.034514921 -0.035318559 -0.16598672 -197.97402 0 746600 -197.97402 -197.97402 -0.052907145 -0.024832567 -0.030909589 -0.10297928 -197.97402 0 746700 -197.97402 -197.97402 0.016254323 0.052709001 0.051273848 -0.05521988 -197.97402 0 746800 -197.97402 -197.97402 -0.08248358 -0.14360365 -0.12626326 0.022416166 -197.97402 0 746865 -197.97402 -197.97402 0.0006680745 0.00012701305 0.0014456664 0.00043154401 -197.97402 0 Loop time of 42.2009 on 1 procs for 1286 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.972729344 -197.974016461 -197.974016461 Force two-norm initial, final = 0.437126 9.11752e-06 Force max component initial, final = 0.371162 5.89504e-06 Final line search alpha, max atom move = 1 5.89504e-06 Iterations, force evaluations = 1286 2571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.753 | 37.753 | 37.753 | 0.0 | 89.46 Neigh | 1.8375 | 1.8375 | 1.8375 | 0.0 | 4.35 Comm | 0.89345 | 0.89345 | 0.89345 | 0.0 | 2.12 Output | 0.016829 | 0.016829 | 0.016829 | 0.0 | 0.04 Modify | 0.023597 | 0.023597 | 0.023597 | 0.0 | 0.06 Other | | 1.677 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 233 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746865 -198.02437 -198.02437 -16.082018 55.242852 -11.614412 -91.874493 -198.02437 0 746900 -198.02557 -198.02557 6.6271829 12.201498 3.6889509 3.9910995 -198.02557 0 747000 -198.02571 -198.02571 3.5977545 4.3432734 6.4135052 0.036484912 -198.02571 0 747100 -198.02575 -198.02575 0.11518246 0.33219283 -0.33557568 0.34893022 -198.02575 0 747200 -198.02576 -198.02576 -0.26105901 -0.17571841 0.027356994 -0.63481562 -198.02576 0 747300 -198.02576 -198.02576 0.16844224 0.2359778 0.20246322 0.066885688 -198.02576 0 747400 -198.02576 -198.02576 0.15115735 0.28709186 0.27955807 -0.1131779 -198.02576 0 747500 -198.02576 -198.02576 0.094517789 0.19109677 0.19552891 -0.10307231 -198.02576 0 747600 -198.02576 -198.02576 0.38369101 0.44337231 0.26751503 0.44018569 -198.02576 0 747700 -198.02576 -198.02576 0.027186327 -0.09165431 0.027379576 0.14583372 -198.02576 0 747800 -198.02576 -198.02576 -0.045850319 -0.072298621 -0.038886979 -0.026365355 -198.02576 0 747900 -198.02576 -198.02576 0.0044037609 0.00080674201 0.0014671815 0.010937359 -198.02576 0 748000 -198.02576 -198.02576 0.017279814 0.027971555 0.016844753 0.007023134 -198.02576 0 748043 -198.02576 -198.02576 -0.0019740278 -0.0024412421 -0.002762315 -0.00071852626 -198.02576 0 Loop time of 38.6821 on 1 procs for 1178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.024370603 -198.025757133 -198.025757133 Force two-norm initial, final = 0.445786 1.67958e-05 Force max component initial, final = 0.374593 1.12621e-05 Final line search alpha, max atom move = 1 1.12621e-05 Iterations, force evaluations = 1178 2355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.346 | 34.346 | 34.346 | 0.0 | 88.79 Neigh | 1.9482 | 1.9482 | 1.9482 | 0.0 | 5.04 Comm | 0.76981 | 0.76981 | 0.76981 | 0.0 | 1.99 Output | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.00 Modify | 0.043422 | 0.043422 | 0.043422 | 0.0 | 0.11 Other | | 1.574 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 222 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748043 -198.07445 -198.07445 -14.909606 53.552584 -10.646044 -87.635358 -198.07445 0 748100 -198.07563 -198.07563 0.32669036 1.7477659 -2.4633586 1.6956638 -198.07563 0 748200 -198.07572 -198.07572 -0.33963208 1.1072783 0.11139697 -2.2375715 -198.07572 0 748300 -198.07574 -198.07574 -1.1238627 -1.5574526 -2.2517298 0.43759428 -198.07574 0 748400 -198.07575 -198.07575 0.08919411 0.008264545 0.047871594 0.21144619 -198.07575 0 748500 -198.07575 -198.07575 -0.2514571 -0.44041965 -0.43896528 0.12501363 -198.07575 0 748600 -198.07575 -198.07575 -0.14758095 -0.28036458 -0.27758935 0.11521107 -198.07575 0 748700 -198.07575 -198.07575 -0.10541807 -0.21685017 -0.21453852 0.11513448 -198.07575 0 748800 -198.07575 -198.07575 -0.056952737 -0.1095933 -0.10939167 0.048126764 -198.07575 0 748900 -198.07575 -198.07575 -0.059548485 -0.13740985 -0.1173514 0.076115798 -198.07575 0 749000 -198.07575 -198.07575 -0.013120285 -0.036535194 -0.041640056 0.038814395 -198.07575 0 749100 -198.07575 -198.07575 -0.070780732 -0.0641983 -0.065981637 -0.082162258 -198.07575 0 749200 -198.07575 -198.07575 0.0023040926 0.020691289 -0.0049091812 -0.0088698302 -198.07575 0 749300 -198.07575 -198.07575 0.0090455528 -0.03509503 0.035776309 0.02645538 -198.07575 0 749400 -198.07575 -198.07575 0.0027057044 0.0014970067 0.0041865959 0.0024335107 -198.07575 0 749447 -198.07575 -198.07575 -0.00035429612 -0.00084089427 -2.1926455e-05 -0.00020006762 -198.07575 0 Loop time of 45.7524 on 1 procs for 1404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.074447041 -198.075748332 -198.075748332 Force two-norm initial, final = 0.426882 3.66696e-06 Force max component initial, final = 0.357245 3.42628e-06 Final line search alpha, max atom move = 1 3.42628e-06 Iterations, force evaluations = 1404 2808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.713 | 40.713 | 40.713 | 0.0 | 88.99 Neigh | 1.8129 | 1.8129 | 1.8129 | 0.0 | 3.96 Comm | 0.88798 | 0.88798 | 0.88798 | 0.0 | 1.94 Output | 0.00067735 | 0.00067735 | 0.00067735 | 0.0 | 0.00 Modify | 0.077185 | 0.077185 | 0.077185 | 0.0 | 0.17 Other | | 2.261 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 218 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749447 -198.11909 -198.11909 -13.281038 46.949002 -8.8757084 -77.916408 -198.11909 0 749500 -198.11998 -198.11998 10.32345 14.518151 13.19133 3.2608695 -198.11998 0 749600 -198.12008 -198.12008 0.61671549 0.78008717 0.68802373 0.38203556 -198.12008 0 749700 -198.1201 -198.1201 1.6774851 2.3349323 2.8902342 -0.19271122 -198.1201 0 749800 -198.12011 -198.12011 -0.097834468 -1.0747285 0.49382793 0.28739718 -198.12011 0 749900 -198.12011 -198.12011 -0.18563274 -0.27686664 -0.27321885 -0.0068127428 -198.12011 0 750000 -198.12011 -198.12011 0.27248423 0.20478422 0.55676501 0.05590346 -198.12011 0 750100 -198.12012 -198.12012 -0.072434477 -0.27793509 0.30126504 -0.24063338 -198.12012 0 750200 -198.12012 -198.12012 -0.066094543 -0.092708811 -0.095255396 -0.010319423 -198.12012 0 750300 -198.12012 -198.12012 -0.056489277 -0.11649029 -0.11539057 0.062413024 -198.12012 0 750400 -198.12012 -198.12012 -0.076349172 -0.15142122 -0.15293098 0.075304685 -198.12012 0 750500 -198.12012 -198.12012 -0.022511726 -0.036299212 -0.036523665 0.0052876982 -198.12012 0 750600 -198.12012 -198.12012 -0.073340431 -0.044779336 -0.044879141 -0.13036282 -198.12012 0 750700 -198.12012 -198.12012 0.097514475 0.032095 0.068976687 0.19147174 -198.12012 0 750800 -198.12012 -198.12012 0.052330506 0.010156203 -0.014600232 0.16143555 -198.12012 0 750900 -198.12012 -198.12012 -0.0030277925 -0.0011410995 0.0050463708 -0.012988649 -198.12012 0 751000 -198.12012 -198.12012 -0.0070500161 -0.0023471389 -0.0017885226 -0.017014387 -198.12012 0 751100 -198.12012 -198.12012 -0.015956344 -0.0073495611 -0.0081530019 -0.032366468 -198.12012 0 751200 -198.12012 -198.12012 -0.071125303 -0.079565711 -0.016883527 -0.11692667 -198.12012 0 751300 -198.12012 -198.12012 -0.10884549 -0.096218362 -0.15157979 -0.078738323 -198.12012 0 751400 -198.12012 -198.12012 -0.00083388602 -0.0021538785 -0.0055198357 0.0051720562 -198.12012 0 751500 -198.12012 -198.12012 0.00050747166 0.0043753094 -0.00170121 -0.0011516844 -198.12012 0 751562 -198.12012 -198.12012 -7.2169336e-07 0.00015673709 -0.00013998987 -1.8912301e-05 -198.12012 0 Loop time of 68.5878 on 1 procs for 2115 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.119092627 -198.120116391 -198.120116391 Force two-norm initial, final = 0.377852 6.05234e-06 Force max component initial, final = 0.317578 1.25324e-06 Final line search alpha, max atom move = 0.5 6.26619e-07 Iterations, force evaluations = 2115 4230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.077 | 62.077 | 62.077 | 0.0 | 90.51 Neigh | 2.6222 | 2.6222 | 2.6222 | 0.0 | 3.82 Comm | 1.1161 | 1.1161 | 1.1161 | 0.0 | 1.63 Output | 0.00098062 | 0.00098062 | 0.00098062 | 0.0 | 0.00 Modify | 0.0048559 | 0.0048559 | 0.0048559 | 0.0 | 0.01 Other | | 2.767 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 332 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751562 -198.15427 -198.15427 -12.435692 35.256434 -7.0083793 -65.555131 -198.15427 0 751600 -198.15486 -198.15486 0.7385041 0.53037649 0.67437272 1.0107631 -198.15486 0 751700 -198.15493 -198.15493 0.62052192 0.96286038 -0.34543827 1.2441436 -198.15493 0 751800 -198.15494 -198.15494 -0.89170302 -0.45891833 -2.3514903 0.13529959 -198.15494 0 751900 -198.15495 -198.15495 -0.11649197 -0.13238836 0.044923854 -0.26201141 -198.15495 0 752000 -198.15495 -198.15495 0.30431382 0.088464703 0.19226071 0.63221605 -198.15495 0 752100 -198.15495 -198.15495 0.24157699 0.17726936 0.12338657 0.42407504 -198.15495 0 752200 -198.15495 -198.15495 -0.048024652 -0.02632413 -0.12942949 0.011679659 -198.15495 0 752300 -198.15495 -198.15495 0.33739578 0.29663264 0.23317164 0.48238307 -198.15495 0 752400 -198.15495 -198.15495 -0.031498651 -0.033221438 -0.039716649 -0.021557865 -198.15495 0 752500 -198.15495 -198.15495 0.00014974795 0.00011390504 -0.011495447 0.011830785 -198.15495 0 752600 -198.15495 -198.15495 0.00068540575 -0.0001356083 0.0015237966 0.00066802895 -198.15495 0 752674 -198.15495 -198.15495 -2.8411776e-06 -2.5250545e-06 -2.9621823e-06 -3.0362959e-06 -198.15495 0 Loop time of 35.5977 on 1 procs for 1112 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 = -198.154273882 -198.154948743 -198.154948743 Force two-norm initial, final = 0.308798 7.23212e-08 Force max component initial, final = 0.267161 1.8372e-08 Final line search alpha, max atom move = 0.5 9.18601e-09 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.088 | 32.088 | 32.088 | 0.0 | 90.14 Neigh | 1.2947 | 1.2947 | 1.2947 | 0.0 | 3.64 Comm | 0.67107 | 0.67107 | 0.67107 | 0.0 | 1.89 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.0023966 | 0.0023966 | 0.0023966 | 0.0 | 0.01 Other | | 1.541 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 148 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 : 752674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752674 -198.17663 -198.17663 -5.7769389 22.259521 -2.6084586 -36.981879 -198.17663 0 752700 -198.17684 -198.17684 -5.6575736 -11.756164 -7.9702235 2.7536668 -198.17684 0 752800 -198.17688 -198.17688 1.5394694 1.2162813 2.4126558 0.98947108 -198.17688 0 752900 -198.17689 -198.17689 0.30385404 0.19155781 0.062046258 0.65795804 -198.17689 0 753000 -198.17689 -198.17689 -0.31434418 -0.14551987 -0.12428215 -0.67323052 -198.17689 0 753100 -198.17689 -198.17689 -0.13549634 -0.093205061 -0.14997039 -0.16331355 -198.17689 0 753200 -198.17689 -198.17689 -0.21605078 -0.13885941 -0.11453016 -0.39476279 -198.17689 0 753300 -198.17689 -198.17689 0.018393202 0.0033286179 0.013241488 0.0386095 -198.17689 0 753400 -198.17689 -198.17689 0.005107745 -0.027617828 0.094285808 -0.051344744 -198.17689 0 753500 -198.17689 -198.17689 -0.0010623725 -0.00022446511 -0.0017683917 -0.0011942606 -198.17689 0 753514 -198.17689 -198.17689 5.9070066e-05 4.0624224e-05 4.8217713e-05 8.8368261e-05 -198.17689 0 Loop time of 27.1245 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.176632029 -198.176892061 -198.176892061 Force two-norm initial, final = 0.179098 1.94767e-06 Force max component initial, final = 0.15071 4.18041e-07 Final line search alpha, max atom move = 0.5 2.0902e-07 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.811 | 24.811 | 24.811 | 0.0 | 91.47 Neigh | 0.93186 | 0.93186 | 0.93186 | 0.0 | 3.44 Comm | 0.31469 | 0.31469 | 0.31469 | 0.0 | 1.16 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0018742 | 0.0018742 | 0.0018742 | 0.0 | 0.01 Other | | 1.064 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 126 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 : 753514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753514 -198.18367 -198.18367 -2.1877139 5.5083432 -0.91590028 -11.155585 -198.18367 0 753600 -198.1837 -198.1837 0.36905794 -0.011495945 0.43862759 0.68004219 -198.1837 0 753700 -198.1837 -198.1837 0.22186271 0.13161273 0.094019865 0.43995554 -198.1837 0 753800 -198.1837 -198.1837 0.23851071 0.15830321 0.15500698 0.40222194 -198.1837 0 753900 -198.1837 -198.1837 -0.41534607 -0.62947072 -0.50854917 -0.10801833 -198.1837 0 754000 -198.1837 -198.1837 -0.0016348039 -0.00021845712 -0.0068355129 0.0021495583 -198.1837 0 754100 -198.1837 -198.1837 -0.026926518 -0.026423214 -0.035997358 -0.018358984 -198.1837 0 754200 -198.1837 -198.1837 -0.021610255 -0.026385164 -0.024546077 -0.013899526 -198.1837 0 754300 -198.1837 -198.1837 0.017596469 0.02310585 0.010917432 0.018766125 -198.1837 0 754400 -198.1837 -198.1837 0.0027304479 0.0015850871 0.0045667262 0.0020395303 -198.1837 0 754500 -198.1837 -198.1837 0.001024953 0.00062805495 0.0017706874 0.00067611668 -198.1837 0 754600 -198.1837 -198.1837 4.7200022e-05 4.8306679e-05 5.6164326e-05 3.7129062e-05 -198.1837 0 754645 -198.1837 -198.1837 -1.9494089e-07 2.1868556e-06 1.7494422e-06 -4.5211205e-06 -198.1837 0 Loop time of 35.1966 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.183667293 -198.183701123 -198.183701123 Force two-norm initial, final = 0.0521761 1.19627e-07 Force max component initial, final = 0.0454589 2.2693e-08 Final line search alpha, max atom move = 0.5 1.13465e-08 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.194 | 33.194 | 33.194 | 0.0 | 94.31 Neigh | 0.11935 | 0.11935 | 0.11935 | 0.0 | 0.34 Comm | 0.59994 | 0.59994 | 0.59994 | 0.0 | 1.70 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.0025516 | 0.0025516 | 0.0025516 | 0.0 | 0.01 Other | | 1.28 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754645 -198.17471 -198.17471 1.8848589 -11.695693 2.8605071 14.489763 -198.17471 0 754700 -198.17475 -198.17475 1.2512769 1.694943 0.70336115 1.3555264 -198.17475 0 754800 -198.17476 -198.17476 -0.36002701 -0.66759965 -0.59007261 0.17759124 -198.17476 0 754900 -198.17476 -198.17476 -0.22029453 -0.45263007 -0.51052328 0.30226975 -198.17476 0 755000 -198.17476 -198.17476 -0.023757661 0.13141816 -0.063463589 -0.13922755 -198.17476 0 755100 -198.17476 -198.17476 -0.0063566854 -0.011948903 -0.091552355 0.084431203 -198.17476 0 755200 -198.17476 -198.17476 -0.011801524 -0.065696413 0.026004056 0.0042877846 -198.17476 0 755300 -198.17476 -198.17476 0.0080615368 0.017213203 0.0093603702 -0.0023889628 -198.17476 0 755400 -198.17476 -198.17476 0.0054639863 0.0090672793 0.0019044908 0.0054201889 -198.17476 0 755500 -198.17476 -198.17476 -0.00019979633 -0.0024097225 0.00071059896 0.0010997345 -198.17476 0 755552 -198.17476 -198.17476 -0.00054017643 -0.0012488712 -0.00063271137 0.00026105328 -198.17476 0 Loop time of 28.2063 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174706591 -198.174757745 -198.174757745 Force two-norm initial, final = 0.0781188 5.85693e-06 Force max component initial, final = 0.0590444 5.0895e-06 Final line search alpha, max atom move = 1 5.0895e-06 Iterations, force evaluations = 907 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.433 | 26.433 | 26.433 | 0.0 | 93.71 Neigh | 0.21045 | 0.21045 | 0.21045 | 0.0 | 0.75 Comm | 0.43272 | 0.43272 | 0.43272 | 0.0 | 1.53 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.0020332 | 0.0020332 | 0.0020332 | 0.0 | 0.01 Other | | 1.127 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755552 -198.15067 -198.15067 9.1364768 -26.216962 8.0745136 45.551878 -198.15067 0 755600 -198.15096 -198.15096 0.49791673 0.76266397 -0.26882657 0.99991279 -198.15096 0 755700 -198.151 -198.151 -0.43983745 -1.1447025 -1.14598 0.97117015 -198.151 0 755800 -198.151 -198.151 -0.039539616 -0.36811172 -0.098000788 0.34749366 -198.151 0 755900 -198.151 -198.151 0.17246297 0.11946711 -0.018619941 0.41654173 -198.151 0 756000 -198.151 -198.151 -0.01270054 -0.0054767463 -0.00032963432 -0.032295241 -198.151 0 756100 -198.151 -198.151 -0.022128771 -0.14643048 0.056018677 0.024025487 -198.151 0 756200 -198.151 -198.151 -0.002626047 0.032098573 -0.048325152 0.0083484381 -198.151 0 756300 -198.151 -198.151 -0.0012604517 -0.0016641747 -0.0016822238 -0.00043495664 -198.151 0 756400 -198.151 -198.151 -3.4413352e-05 -8.5898288e-05 6.6462734e-06 -2.3988041e-05 -198.151 0 756415 -198.151 -198.151 4.251192e-05 2.6554248e-05 7.0732566e-05 3.0248947e-05 -198.151 0 Loop time of 27.5588 on 1 procs for 863 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.150671162 -198.151001719 -198.151001719 Force two-norm initial, final = 0.219554 5.48175e-07 Force max component initial, final = 0.185623 2.88236e-07 Final line search alpha, max atom move = 1 2.88236e-07 Iterations, force evaluations = 863 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.032 | 25.032 | 25.032 | 0.0 | 90.83 Neigh | 0.79331 | 0.79331 | 0.79331 | 0.0 | 2.88 Comm | 0.47351 | 0.47351 | 0.47351 | 0.0 | 1.72 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0019269 | 0.0019269 | 0.0019269 | 0.0 | 0.01 Other | | 1.258 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756415 -198.1144 -198.1144 11.742745 -40.209634 10.990648 64.447222 -198.1144 0 756500 -198.11509 -198.11509 0.85307047 1.2157303 4.7996744 -3.4561934 -198.11509 0 756600 -198.11512 -198.11512 1.0191306 -0.59846071 1.7347897 1.9210629 -198.11512 0 756700 -198.11512 -198.11512 0.15128117 -0.049606709 0.16020807 0.34324216 -198.11512 0 756800 -198.11512 -198.11512 -0.081279205 -0.030522204 -0.03498705 -0.17832836 -198.11512 0 756900 -198.11512 -198.11512 -0.14134155 -0.053679349 -0.051905992 -0.31843931 -198.11512 0 757000 -198.11512 -198.11512 -0.15354702 -0.068961309 -0.073215417 -0.31846434 -198.11512 0 757100 -198.11512 -198.11512 -0.13099925 -0.065821041 -0.064311924 -0.2628648 -198.11512 0 757200 -198.11512 -198.11512 0.07615066 0.051696179 0.013667723 0.16308808 -198.11512 0 757300 -198.11512 -198.11512 0.072233166 0.04655414 0.073671619 0.096473737 -198.11512 0 757400 -198.11512 -198.11512 0.00021314632 0.00014620519 0.0013898586 -0.00089662486 -198.11512 0 757500 -198.11512 -198.11512 -0.00043006912 -0.00042442812 -0.00043260653 -0.00043317269 -198.11512 0 757600 -198.11512 -198.11512 -1.4543557e-05 -2.4527367e-05 -4.330884e-06 -1.477242e-05 -198.11512 0 757685 -198.11512 -198.11512 -1.9457764e-08 -8.9825797e-08 -3.8110344e-08 6.9562849e-08 -198.11512 0 Loop time of 40.4816 on 1 procs for 1270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.114402013 -198.115120531 -198.115120531 Force two-norm initial, final = 0.317288 4.90435e-10 Force max component initial, final = 0.262643 3.66197e-10 Final line search alpha, max atom move = 1 3.66197e-10 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.322 | 37.322 | 37.322 | 0.0 | 92.19 Neigh | 0.98128 | 0.98128 | 0.98128 | 0.0 | 2.42 Comm | 0.61533 | 0.61533 | 0.61533 | 0.0 | 1.52 Output | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.00 Modify | 0.023268 | 0.023268 | 0.023268 | 0.0 | 0.06 Other | | 1.539 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757685 -198.06964 -198.06964 13.697686 -53.168234 13.155602 81.105691 -198.06964 0 757700 -198.07048 -198.07048 -4.1872654 -5.4948367 -1.66381 -5.4031497 -198.07048 0 757800 -198.07065 -198.07065 -1.3040771 -1.9163757 -2.7302857 0.73442999 -198.07065 0 757900 -198.0707 -198.0707 1.4874164 1.7858597 -0.055136266 2.7315258 -198.0707 0 758000 -198.0707 -198.0707 0.4039625 0.5608177 0.46525728 0.18581252 -198.0707 0 758100 -198.0707 -198.0707 -0.10738418 -0.22010575 -0.19340092 0.091354141 -198.0707 0 758200 -198.0707 -198.0707 -0.082935138 -0.18008391 -0.19139231 0.12267081 -198.0707 0 758300 -198.0707 -198.0707 -0.023254094 -0.089403551 -0.084665461 0.10430673 -198.0707 0 758400 -198.0707 -198.0707 -0.019668779 -0.025172569 -0.025672952 -0.0081608163 -198.0707 0 758500 -198.0707 -198.0707 -0.00041577406 0.00015546102 -0.00040653067 -0.00099625253 -198.0707 0 758577 -198.0707 -198.0707 0.0038083739 0.0024266537 0.0061144214 0.0028840468 -198.0707 0 Loop time of 29.4233 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.069643772 -198.07070049 -198.07070049 Force two-norm initial, final = 0.404273 3.17859e-05 Force max component initial, final = 0.330541 2.49187e-05 Final line search alpha, max atom move = 1 2.49187e-05 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.218 | 26.218 | 26.218 | 0.0 | 89.11 Neigh | 1.5915 | 1.5915 | 1.5915 | 0.0 | 5.41 Comm | 0.4226 | 0.4226 | 0.4226 | 0.0 | 1.44 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.001977 | 0.001977 | 0.001977 | 0.0 | 0.01 Other | | 1.189 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 182 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 : 758577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758577 -198.02041 -198.02041 17.385161 -56.140075 14.176513 94.119045 -198.02041 0 758600 -198.02153 -198.02153 9.080647 16.66993 15.825794 -5.2537831 -198.02153 0 758700 -198.0217 -198.0217 -1.4314364 -4.1292378 0.80180598 -0.96687731 -198.0217 0 758800 -198.02173 -198.02173 0.15972293 0.31166712 0.61558073 -0.44807905 -198.02173 0 758900 -198.02173 -198.02173 0.16003653 0.28029758 0.26093591 -0.061123898 -198.02173 0 759000 -198.02173 -198.02173 -0.26941066 -0.19983623 -0.072416232 -0.53597953 -198.02173 0 759100 -198.02173 -198.02173 -0.15246184 -0.069243139 -0.11258975 -0.27555262 -198.02173 0 759200 -198.02173 -198.02173 -0.062956479 -0.050842108 -0.051602082 -0.086425248 -198.02173 0 759300 -198.02173 -198.02173 0.052226907 0.033025961 0.022896957 0.1007578 -198.02173 0 759400 -198.02173 -198.02173 -0.049840104 -0.051674937 -0.069817508 -0.028027869 -198.02173 0 759500 -198.02173 -198.02173 0.0043468812 0.0046506699 0.0020764206 0.006313553 -198.02173 0 759600 -198.02173 -198.02173 0.0029537153 0.0056490285 0.0044253825 -0.0012132651 -198.02173 0 759700 -198.02173 -198.02173 -0.00069935218 -0.00051927298 -0.00061106281 -0.00096772073 -198.02173 0 759800 -198.02173 -198.02173 -3.5326886e-05 -4.8570928e-05 -3.719238e-05 -2.0217352e-05 -198.02173 0 759851 -198.02173 -198.02173 -6.0817211e-05 -8.2931427e-05 -5.4971503e-05 -4.4548704e-05 -198.02173 0 Loop time of 41.6192 on 1 procs for 1274 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 = -198.02041031 -198.021732668 -198.021732668 Force two-norm initial, final = 0.456348 4.5109e-07 Force max component initial, final = 0.383625 3.38191e-07 Final line search alpha, max atom move = 1 3.38191e-07 Iterations, force evaluations = 1274 2547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.453 | 37.453 | 37.453 | 0.0 | 89.99 Neigh | 1.6078 | 1.6078 | 1.6078 | 0.0 | 3.86 Comm | 0.71204 | 0.71204 | 0.71204 | 0.0 | 1.71 Output | 0.020916 | 0.020916 | 0.020916 | 0.0 | 0.05 Modify | 0.080283 | 0.080283 | 0.080283 | 0.0 | 0.19 Other | | 1.745 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 185 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 : 759851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759851 -197.98933 -197.98933 10.793929 -2.211493 -25.24912 59.842402 -197.98933 0 759900 -197.98982 -197.98982 3.4219106 0.77902972 6.5332803 2.9534218 -197.98982 0 760000 -197.98985 -197.98985 -0.23187687 -1.317901 -0.90692245 1.5291929 -197.98985 0 760100 -197.98986 -197.98986 -0.46663625 0.37041442 -0.39793424 -1.3723889 -197.98986 0 760200 -197.98986 -197.98986 -0.16071901 -0.082541846 -0.080491581 -0.3191236 -197.98986 0 760300 -197.98986 -197.98986 -0.073511908 -0.18347873 -0.14163004 0.10457305 -197.98986 0 760400 -197.98986 -197.98986 -0.0060482434 -0.047571613 -0.040231595 0.069658477 -197.98986 0 760500 -197.98986 -197.98986 -0.021419113 -0.044733825 -0.0085643742 -0.01095914 -197.98986 0 760600 -197.98986 -197.98986 0.071317518 0.074940526 0.11394163 0.025070396 -197.98986 0 760700 -197.98986 -197.98986 0.00039011881 0.0094901584 -0.00016670051 -0.0081531015 -197.98986 0 760783 -197.98986 -197.98986 -0.0012668989 -0.00046638966 0.00040124373 -0.0037355507 -197.98986 0 Loop time of 31.4145 on 1 procs for 932 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 = -197.989325829 -197.989860875 -197.989860875 Force two-norm initial, final = 0.269141 1.81866e-05 Force max component initial, final = 0.243957 1.52268e-05 Final line search alpha, max atom move = 1 1.52268e-05 Iterations, force evaluations = 932 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.646 | 28.646 | 28.646 | 0.0 | 91.19 Neigh | 1.1932 | 1.1932 | 1.1932 | 0.0 | 3.80 Comm | 0.4867 | 0.4867 | 0.4867 | 0.0 | 1.55 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.022501 | 0.022501 | 0.022501 | 0.0 | 0.07 Other | | 1.066 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 146 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 : 760783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760783 -197.93533 -197.93533 17.420543 -58.825742 9.7614404 101.32593 -197.93533 0 760800 -197.93652 -197.93652 -1.7585945 2.4633343 -13.498769 5.7596514 -197.93652 0 760900 -197.93679 -197.93679 0.070413337 2.8025298 -4.0589763 1.4676865 -197.93679 0 761000 -197.93682 -197.93682 -0.63791112 -1.2524268 -0.4903601 -0.17094644 -197.93682 0 761100 -197.93682 -197.93682 -0.096740237 -0.14675491 -0.11506129 -0.028404518 -197.93682 0 761200 -197.93682 -197.93682 0.12927367 0.027795297 0.10294878 0.25707693 -197.93682 0 761300 -197.93682 -197.93682 0.17322304 0.11003137 0.068598966 0.3410388 -197.93682 0 761400 -197.93682 -197.93682 0.12913721 0.076027034 0.07965194 0.23173265 -197.93682 0 761500 -197.93682 -197.93682 0.12815966 0.17976296 0.20767827 -0.0029622661 -197.93682 0 761600 -197.93682 -197.93682 -0.092088016 -0.21230181 0.092835728 -0.15679796 -197.93682 0 761700 -197.93682 -197.93682 0.078354851 0.064907174 0.040319125 0.12983825 -197.93682 0 761800 -197.93682 -197.93682 -0.0074590448 -0.016359444 -0.00051555778 -0.0055021327 -197.93682 0 761900 -197.93682 -197.93682 0.085313838 0.019514421 0.068910306 0.16751679 -197.93682 0 762000 -197.93682 -197.93682 0.019793976 0.014997414 0.011478186 0.032906329 -197.93682 0 762100 -197.93682 -197.93682 8.1084544e-05 0.0016997147 0.0010708091 -0.0025272702 -197.93682 0 762143 -197.93682 -197.93682 -0.00011013614 -6.9316819e-06 0.00085413748 -0.0011776142 -197.93682 0 Loop time of 46.1864 on 1 procs for 1360 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.935325886 -197.936822011 -197.936822011 Force two-norm initial, final = 0.48597 7.48243e-06 Force max component initial, final = 0.413116 4.80035e-06 Final line search alpha, max atom move = 0.5 2.40018e-06 Iterations, force evaluations = 1360 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.714 | 41.714 | 41.714 | 0.0 | 90.32 Neigh | 1.7601 | 1.7601 | 1.7601 | 0.0 | 3.81 Comm | 0.71558 | 0.71558 | 0.71558 | 0.0 | 1.55 Output | 0.016903 | 0.016903 | 0.016903 | 0.0 | 0.04 Modify | 0.02346 | 0.02346 | 0.02346 | 0.0 | 0.05 Other | | 1.957 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 220 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762143 -197.88573 -197.88573 16.384539 -54.82211 9.2523664 94.72336 -197.88573 0 762200 -197.88695 -197.88695 -0.87188795 1.5006756 1.1274605 -5.2438 -197.88695 0 762300 -197.88702 -197.88702 -0.29266455 -0.12416464 -0.73124751 -0.02258151 -197.88702 0 762400 -197.88704 -197.88704 0.35790605 0.20598973 0.31624282 0.55148561 -197.88704 0 762500 -197.88704 -197.88704 -0.062960488 -0.008579974 -0.0093621978 -0.17093929 -197.88704 0 762600 -197.88704 -197.88704 -0.14593107 -0.050081742 -0.060142715 -0.32756875 -197.88704 0 762700 -197.88704 -197.88704 -0.041211979 -0.24575121 0.039190592 0.082924681 -197.88704 0 762800 -197.88704 -197.88704 -0.078406869 -0.028243373 -0.022639085 -0.18433815 -197.88704 0 762900 -197.88704 -197.88704 -0.10423993 -0.043597783 -0.049148671 -0.21997334 -197.88704 0 763000 -197.88704 -197.88704 -0.082169429 -0.038344605 -0.04238404 -0.16577964 -197.88704 0 763100 -197.88704 -197.88704 -0.065421002 -0.030710881 -0.034060451 -0.13149167 -197.88704 0 763200 -197.88704 -197.88704 0.064852032 0.053083766 0.053982105 0.087490224 -197.88704 0 763300 -197.88704 -197.88704 -0.075845951 -0.020495723 -0.025617357 -0.18142477 -197.88704 0 763400 -197.88704 -197.88704 0.037620458 -0.048809915 0.015870925 0.14580036 -197.88704 0 763500 -197.88704 -197.88704 0.069656692 0.027466365 0.030582545 0.15092117 -197.88704 0 763600 -197.88704 -197.88704 0.073439694 0.030847415 0.035547548 0.15392412 -197.88704 0 763700 -197.88704 -197.88704 0.060766314 0.028560311 0.031111715 0.12262692 -197.88704 0 763800 -197.88704 -197.88704 0.059802182 0.029441502 0.032458573 0.11750647 -197.88704 0 763900 -197.88704 -197.88704 -0.013189353 -0.014194667 -0.013755335 -0.011618055 -197.88704 0 764000 -197.88704 -197.88704 -0.030692869 -0.062245365 -0.047329591 0.017496349 -197.88704 0 764100 -197.88704 -197.88704 -0.031434293 -0.055036742 -0.064240713 0.024974578 -197.88704 0 764200 -197.88704 -197.88704 -0.026574786 -0.057867037 -0.047147588 0.025290268 -197.88704 0 764300 -197.88704 -197.88704 0.019204356 0.034856728 0.035698662 -0.012942324 -197.88704 0 764400 -197.88704 -197.88704 0.016220769 0.033859462 0.030709065 -0.01590622 -197.88704 0 764500 -197.88704 -197.88704 -0.083376532 -0.14134408 -0.15136828 0.042582766 -197.88704 0 764600 -197.88704 -197.88704 -0.012408504 -0.015690153 -0.014770997 -0.0067643619 -197.88704 0 764700 -197.88704 -197.88704 -0.022326073 -0.044577015 -0.042961007 0.020559802 -197.88704 0 764800 -197.88704 -197.88704 -0.018937175 -0.040374793 -0.03849821 0.022061478 -197.88704 0 764900 -197.88704 -197.88704 0.048705745 0.060018428 0.081208637 0.0048901705 -197.88704 0 765000 -197.88704 -197.88704 -0.034468638 -0.064429343 -0.052271756 0.013295185 -197.88704 0 765100 -197.88704 -197.88704 -0.021520445 -0.04289185 -0.041265548 0.019596062 -197.88704 0 765200 -197.88704 -197.88704 0.1281171 0.15160173 0.12094844 0.11180112 -197.88704 0 765300 -197.88704 -197.88704 -0.043829273 -0.061216974 -0.084055783 0.013784936 -197.88704 0 765400 -197.88704 -197.88704 0.026973273 0.060542086 0.056170851 -0.035793118 -197.88704 0 765500 -197.88704 -197.88704 0.019956781 0.049696234 0.04591308 -0.035738972 -197.88704 0 765600 -197.88704 -197.88704 0.047053166 0.032564202 0.0077383721 0.10085692 -197.88704 0 765700 -197.88704 -197.88704 -0.060247793 -0.091994765 -0.029467089 -0.059281525 -197.88704 0 765800 -197.88704 -197.88704 -0.038588013 -0.018038423 -0.037246922 -0.060478694 -197.88704 0 765900 -197.88704 -197.88704 -0.041203054 -0.037599416 -0.021341258 -0.064668488 -197.88704 0 766000 -197.88704 -197.88704 -0.063598605 0.061432983 -0.071499644 -0.18072915 -197.88704 0 766100 -197.88704 -197.88704 0.015595311 -0.07077922 0.0063618293 0.11120332 -197.88704 0 766200 -197.88704 -197.88704 -0.0072318862 -0.012870394 -0.004200277 -0.0046249881 -197.88704 0 766300 -197.88704 -197.88704 -0.011236331 -0.016126421 -0.0069888734 -0.010593697 -197.88704 0 766383 -197.88704 -197.88704 -0.00026741771 0.00011675716 -0.00046187563 -0.00045713466 -197.88704 0 Loop time of 141.145 on 1 procs for 4240 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 = -197.885734237 -197.887039491 -197.887039491 Force two-norm initial, final = 0.454136 4.05135e-06 Force max component initial, final = 0.386262 1.88344e-06 Final line search alpha, max atom move = 1 1.88344e-06 Iterations, force evaluations = 4240 8480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.65 | 131.65 | 131.65 | 0.0 | 93.27 Neigh | 1.965 | 1.965 | 1.965 | 0.0 | 1.39 Comm | 1.7248 | 1.7248 | 1.7248 | 0.0 | 1.22 Output | 0.0018799 | 0.0018799 | 0.0018799 | 0.0 | 0.00 Modify | 0.026003 | 0.026003 | 0.026003 | 0.0 | 0.02 Other | | 5.775 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 222 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 766383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766383 -197.84211 -197.84211 15.156903 -49.500847 9.2355217 85.736034 -197.84211 0 766400 -197.84299 -197.84299 1.7145516 -0.58514313 3.0519128 2.6768851 -197.84299 0 766500 -197.84311 -197.84311 0.45883783 -1.4315613 -3.7785078 6.5865826 -197.84311 0 766600 -197.84313 -197.84313 -0.10952906 -0.26095622 -0.36040192 0.29277096 -197.84313 0 766700 -197.84313 -197.84313 -0.070254884 -0.14044831 -0.0073248677 -0.06299147 -197.84313 0 766800 -197.84313 -197.84313 0.067589085 -0.0015205151 0.0099223822 0.19436539 -197.84313 0 766900 -197.84313 -197.84313 0.13722465 0.054428713 0.054658467 0.30258677 -197.84313 0 767000 -197.84313 -197.84313 -0.040646928 0.078094953 -0.029274335 -0.1707614 -197.84313 0 767100 -197.84313 -197.84313 0.039221203 0.035062911 -0.032707874 0.11530857 -197.84313 0 767200 -197.84313 -197.84313 -0.061386081 -0.11356356 -0.092785399 0.02219072 -197.84313 0 767300 -197.84313 -197.84313 -0.060261374 -0.11569453 -0.10040245 0.035312864 -197.84313 0 767400 -197.84313 -197.84313 -0.049535736 -0.085750792 -0.10261561 0.039759199 -197.84313 0 767500 -197.84313 -197.84313 0.01122276 0.019952583 0.017493704 -0.0037780084 -197.84313 0 767600 -197.84313 -197.84313 0.014670252 0.056686635 0.053011074 -0.065686953 -197.84313 0 767700 -197.84313 -197.84313 0.0088825029 0.020541883 0.019167059 -0.013061433 -197.84313 0 767800 -197.84313 -197.84313 -0.00083151704 -0.0087368239 0.01680694 -0.010564667 -197.84313 0 767900 -197.84313 -197.84313 -9.6612513e-07 -2.9324929e-07 -3.6777617e-07 -2.2373499e-06 -197.84313 0 768000 -197.84313 -197.84313 1.7456392e-08 1.0565224e-08 1.3640244e-08 2.816371e-08 -197.84313 0 768045 -197.84313 -197.84313 2.3900566e-08 5.3421739e-09 2.3065604e-08 4.3293919e-08 -197.84313 0 Loop time of 56.0133 on 1 procs for 1662 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 = -197.842109969 -197.84313437 -197.84313437 Force two-norm initial, final = 0.410903 2.02338e-10 Force max component initial, final = 0.349649 1.76537e-10 Final line search alpha, max atom move = 1 1.76537e-10 Iterations, force evaluations = 1662 3323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.54 | 51.54 | 51.54 | 0.0 | 92.01 Neigh | 1.3602 | 1.3602 | 1.3602 | 0.0 | 2.43 Comm | 0.86029 | 0.86029 | 0.86029 | 0.0 | 1.54 Output | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.00 Modify | 0.040623 | 0.040623 | 0.040623 | 0.0 | 0.07 Other | | 2.211 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 154 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 : 768045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768045 -197.80628 -197.80628 12.282118 -40.179296 7.3246613 69.700989 -197.80628 0 768100 -197.80691 -197.80691 1.8561918 -1.8419927 3.3709655 4.0396026 -197.80691 0 768200 -197.80695 -197.80695 -0.19632864 -0.776045 0.0046251287 0.18243396 -197.80695 0 768300 -197.80696 -197.80696 -0.061696556 -0.88254035 0.49852299 0.19892769 -197.80696 0 768400 -197.80697 -197.80697 0.061619497 -0.11407057 0.59831307 -0.29938401 -197.80697 0 768500 -197.80697 -197.80697 -0.21319172 -0.40282059 -0.1703011 -0.06645346 -197.80697 0 768600 -197.80697 -197.80697 -0.10670011 -0.19183686 -0.16996079 0.041697316 -197.80697 0 768700 -197.80697 -197.80697 -0.080554714 -0.14529356 -0.14716654 0.050795959 -197.80697 0 768800 -197.80697 -197.80697 0.011810031 0.022371759 0.014313109 -0.001254776 -197.80697 0 768900 -197.80697 -197.80697 0.028049474 0.059365926 0.056797448 -0.032014954 -197.80697 0 769000 -197.80697 -197.80697 0.030777561 0.082466213 0.073616709 -0.06375024 -197.80697 0 769100 -197.80697 -197.80697 0.0031747158 0.0035666845 0.0036470903 0.0023103727 -197.80697 0 769200 -197.80697 -197.80697 0.011379483 0.026503137 0.029492638 -0.021857325 -197.80697 0 769300 -197.80697 -197.80697 0.005823865 -0.0023965789 0.0051020417 0.014766132 -197.80697 0 769400 -197.80697 -197.80697 0.0008623484 -0.0034147554 0.0013913337 0.0046104669 -197.80697 0 769500 -197.80697 -197.80697 0.0016691894 0.00036724482 0.0026785614 0.0019617619 -197.80697 0 769600 -197.80697 -197.80697 0.0010655375 0.0014579088 0.00039709873 0.001341605 -197.80697 0 769700 -197.80697 -197.80697 0.00018965453 0.0010323634 -0.00016830157 -0.00029509818 -197.80697 0 Loop time of 54.7859 on 1 procs for 1655 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 = -197.806282531 -197.806968995 -197.806968995 Force two-norm initial, final = 0.333993 5.30608e-06 Force max component initial, final = 0.284296 4.21215e-06 Final line search alpha, max atom move = 1 4.21215e-06 Iterations, force evaluations = 1655 3309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.438 | 50.438 | 50.438 | 0.0 | 92.06 Neigh | 1.4638 | 1.4638 | 1.4638 | 0.0 | 2.67 Comm | 0.82111 | 0.82111 | 0.82111 | 0.0 | 1.50 Output | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.00 Modify | 0.024075 | 0.024075 | 0.024075 | 0.0 | 0.04 Other | | 2.038 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 177 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 : 769700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769700 -197.77971 -197.77971 10.315465 -28.358503 6.1642929 53.140605 -197.77971 0 769800 -197.78009 -197.78009 -0.89132679 -2.4697092 1.0137577 -1.2180289 -197.78009 0 769900 -197.7801 -197.7801 0.99049105 1.6156198 1.7568846 -0.40103127 -197.7801 0 770000 -197.7801 -197.7801 -0.12071408 0.16523943 -0.22524812 -0.30213354 -197.7801 0 770100 -197.7801 -197.7801 -0.00057100547 -0.1093958 0.023357927 0.084324853 -197.7801 0 770200 -197.7801 -197.7801 0.085214716 0.019543532 0.046569413 0.1895312 -197.7801 0 770300 -197.7801 -197.7801 0.036235191 0.028537216 0.031271044 0.048897314 -197.7801 0 770400 -197.7801 -197.7801 0.053219974 0.012779139 0.013648792 0.13323199 -197.7801 0 770500 -197.7801 -197.7801 0.0024648634 -0.0064688866 0.0074916195 0.0063718573 -197.7801 0 770600 -197.7801 -197.7801 0.00087394709 -0.0029476212 -0.0024957027 0.0080651652 -197.7801 0 770700 -197.7801 -197.7801 0.00046915896 -0.00031756157 0.00088649989 0.00083853856 -197.7801 0 770800 -197.7801 -197.7801 0.00081801441 0.0018058569 -0.0002207241 0.00086891043 -197.7801 0 770900 -197.7801 -197.7801 -0.00052300959 -0.0011789338 0.00022921796 -0.0006193129 -197.7801 0 770952 -197.7801 -197.7801 0.00032168659 0.00031862094 0.00030320175 0.00034323708 -197.7801 0 Loop time of 39.8701 on 1 procs for 1252 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.779713082 -197.780099393 -197.780099393 Force two-norm initial, final = 0.25034 2.4291e-06 Force max component initial, final = 0.216779 1.40009e-06 Final line search alpha, max atom move = 1 1.40009e-06 Iterations, force evaluations = 1252 2501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.204 | 37.204 | 37.204 | 0.0 | 93.31 Neigh | 0.45904 | 0.45904 | 0.45904 | 0.0 | 1.15 Comm | 0.57493 | 0.57493 | 0.57493 | 0.0 | 1.44 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.019024 | 0.019024 | 0.019024 | 0.0 | 0.05 Other | | 1.613 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 770952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770952 -197.76333 -197.76333 6.2324418 -17.466633 3.2982868 32.865672 -197.76333 0 771000 -197.76346 -197.76346 -0.8422091 -1.6996786 -1.5270798 0.70013115 -197.76346 0 771100 -197.76348 -197.76348 0.63064797 0.45572964 0.69576141 0.74045285 -197.76348 0 771200 -197.76348 -197.76348 0.29735056 0.46078402 0.084797213 0.34647046 -197.76348 0 771300 -197.76348 -197.76348 0.18083645 0.047810112 0.04970666 0.44499258 -197.76348 0 771400 -197.76348 -197.76348 0.11377676 0.036211013 0.045679376 0.25943989 -197.76348 0 771500 -197.76348 -197.76348 0.096078651 0.046712857 0.052952353 0.18857074 -197.76348 0 771600 -197.76348 -197.76348 0.093173784 0.091807203 0.054933586 0.13278056 -197.76348 0 771700 -197.76348 -197.76348 -0.0028700042 0.037910371 -0.040145521 -0.0063748626 -197.76348 0 771800 -197.76348 -197.76348 0.035197885 0.018592434 0.026527097 0.060474123 -197.76348 0 771900 -197.76348 -197.76348 0.0087591153 0.018440027 0.010093158 -0.002255839 -197.76348 0 772000 -197.76348 -197.76348 0.00059895764 4.9426941e-05 -0.00068468261 0.0024321286 -197.76348 0 772009 -197.76348 -197.76348 -8.9787729e-07 -0.00015588852 0.00017289299 -1.9698105e-05 -197.76348 0 Loop time of 33.6426 on 1 procs for 1057 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.763328897 -197.76347951 -197.76347951 Force two-norm initial, final = 0.154546 5.30007e-06 Force max component initial, final = 0.134084 1.18427e-06 Final line search alpha, max atom move = 0.5 5.92134e-07 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.938 | 30.938 | 30.938 | 0.0 | 91.96 Neigh | 0.69865 | 0.69865 | 0.69865 | 0.0 | 2.08 Comm | 0.54657 | 0.54657 | 0.54657 | 0.0 | 1.62 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.022772 | 0.022772 | 0.022772 | 0.0 | 0.07 Other | | 1.436 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 772009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772009 -197.75766 -197.75766 1.4443889 -8.0903534 1.0184503 11.40507 -197.75766 0 772100 -197.75768 -197.75768 -0.094600818 0.031661747 -0.12474671 -0.19071749 -197.75768 0 772200 -197.75768 -197.75768 -0.19570176 -0.4161314 -0.070739372 -0.10023452 -197.75768 0 772300 -197.75768 -197.75768 0.062361673 0.016789231 0.13646339 0.033832393 -197.75768 0 772400 -197.75768 -197.75768 -0.017201812 -0.01629576 -0.02921926 -0.0060904165 -197.75768 0 772500 -197.75768 -197.75768 0.0021299775 0.0036207167 0.0036201297 -0.00085091394 -197.75768 0 772600 -197.75768 -197.75768 0.013454154 0.018718691 0.017822112 0.0038216579 -197.75768 0 772700 -197.75768 -197.75768 0.01053854 0.021064451 0.010743914 -0.00019274594 -197.75768 0 772800 -197.75768 -197.75768 -0.0098397545 -0.016120261 -0.015121562 0.0017225593 -197.75768 0 772900 -197.75768 -197.75768 -0.0004840638 -0.0032111422 0.00093736736 0.00082158344 -197.75768 0 773000 -197.75768 -197.75768 -7.2848851e-05 -5.5291104e-05 -8.408991e-05 -7.9165537e-05 -197.75768 0 773082 -197.75768 -197.75768 -2.2040509e-09 6.0746687e-07 1.2255659e-07 -7.3663562e-07 -197.75768 0 Loop time of 33.5973 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.757660384 -197.757683104 -197.757683104 Force two-norm initial, final = 0.0580461 1.61128e-08 Force max component initial, final = 0.046533 3.20592e-09 Final line search alpha, max atom move = 0.5 1.60296e-09 Iterations, force evaluations = 1073 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.62 | 31.62 | 31.62 | 0.0 | 94.12 Neigh | 0.21661 | 0.21661 | 0.21661 | 0.0 | 0.64 Comm | 0.44991 | 0.44991 | 0.44991 | 0.0 | 1.34 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0023706 | 0.0023706 | 0.0023706 | 0.0 | 0.01 Other | | 1.308 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 773082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773082 -197.76286 -197.76286 -1.3366468 6.6328194 -0.97826944 -9.6644902 -197.76286 0 773100 -197.76288 -197.76288 2.5623802 1.6513529 3.3982524 2.6375354 -197.76288 0 773200 -197.76288 -197.76288 -0.05852783 0.42061293 -0.27578925 -0.32040717 -197.76288 0 773300 -197.76288 -197.76288 -0.11958909 -0.2416311 -0.23503206 0.1178959 -197.76288 0 773400 -197.76288 -197.76288 -0.027524976 -0.081493037 -0.076214979 0.075133088 -197.76288 0 773500 -197.76288 -197.76288 0.0032504752 0.005314235 0.0029805416 0.0014566491 -197.76288 0 773600 -197.76288 -197.76288 0.021804438 0.015399539 0.0079923314 0.042021442 -197.76288 0 773700 -197.76288 -197.76288 0.0016189896 -0.0068418275 0.016144287 -0.0044454906 -197.76288 0 773800 -197.76288 -197.76288 -0.00013874759 -0.000133784 -0.00015003542 -0.00013242334 -197.76288 0 773900 -197.76288 -197.76288 1.7629086e-05 -1.7339294e-05 -5.9225589e-06 7.6149112e-05 -197.76288 0 774000 -197.76288 -197.76288 -1.6112471e-06 1.670263e-05 6.8617453e-06 -2.8398117e-05 -197.76288 0 774100 -197.76288 -197.76288 -1.6076064e-06 -6.9814838e-06 -5.5873393e-06 7.7460039e-06 -197.76288 0 774178 -197.76288 -197.76288 -1.6727174e-08 4.0803494e-07 5.1931629e-07 -9.7753275e-07 -197.76288 0 Loop time of 34.1505 on 1 procs for 1096 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.762863758 -197.762881469 -197.762881469 Force two-norm initial, final = 0.0487711 5.5752e-09 Force max component initial, final = 0.039432 3.98849e-09 Final line search alpha, max atom move = 1 3.98849e-09 Iterations, force evaluations = 1096 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.825 | 31.825 | 31.825 | 0.0 | 93.19 Neigh | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.48 Comm | 0.51478 | 0.51478 | 0.51478 | 0.0 | 1.51 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.0024395 | 0.0024395 | 0.0024395 | 0.0 | 0.01 Other | | 1.644 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 774178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774178 -197.77876 -197.77876 -5.2758593 16.593809 -1.9750273 -30.446359 -197.77876 0 774200 -197.77887 -197.77887 3.2358775 4.6469245 1.9873553 3.0733526 -197.77887 0 774300 -197.7789 -197.7789 -1.0182977 -1.6720723 -1.1675246 -0.21529619 -197.7789 0 774400 -197.7789 -197.7789 0.24836523 0.29978289 0.23176617 0.21354663 -197.7789 0 774500 -197.7789 -197.7789 -0.048580017 -0.085278249 -0.087967149 0.027505349 -197.7789 0 774600 -197.7789 -197.7789 0.065817815 0.039777402 0.049210052 0.10846599 -197.7789 0 774700 -197.7789 -197.7789 0.035623801 0.098045316 0.089069982 -0.080243895 -197.7789 0 774800 -197.7789 -197.7789 0.011405237 0.066208519 0.058455168 -0.090447977 -197.7789 0 774900 -197.7789 -197.7789 0.00076436805 0.0014484035 0.0059122741 -0.0050675734 -197.7789 0 775000 -197.7789 -197.7789 0.037851019 0.041950984 0.070283721 0.0013183535 -197.7789 0 775100 -197.7789 -197.7789 -0.0022679202 -0.0058191246 -0.00094700716 -3.7628933e-05 -197.7789 0 775200 -197.7789 -197.7789 -0.0034100891 -0.0051540655 0.00037670041 -0.0054529022 -197.7789 0 775274 -197.7789 -197.7789 5.6195439e-07 7.2249858e-06 -4.6870402e-07 -5.0704186e-06 -197.7789 0 Loop time of 35.118 on 1 procs for 1096 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.77876478 -197.778897599 -197.778897599 Force two-norm initial, final = 0.143673 5.46339e-07 Force max component initial, final = 0.124222 1.15447e-07 Final line search alpha, max atom move = 0.5 5.77235e-08 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.786 | 32.786 | 32.786 | 0.0 | 93.36 Neigh | 0.77498 | 0.77498 | 0.77498 | 0.0 | 2.21 Comm | 0.51503 | 0.51503 | 0.51503 | 0.0 | 1.47 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.0024421 | 0.0024421 | 0.0024421 | 0.0 | 0.01 Other | | 1.039 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 775274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775274 -197.8048 -197.8048 -9.7010566 26.654445 -5.1579388 -50.599676 -197.8048 0 775300 -197.80511 -197.80511 0.67397744 -0.91299178 1.1488099 1.7861142 -197.80511 0 775400 -197.80515 -197.80515 -0.91989032 -1.6474885 0.15158669 -1.2637691 -197.80515 0 775500 -197.80516 -197.80516 0.65802402 1.5435167 0.89946002 -0.46890464 -197.80516 0 775600 -197.80516 -197.80516 -0.037192371 -0.023403791 -0.056741631 -0.03143169 -197.80516 0 775700 -197.80516 -197.80516 -0.028703872 -0.054927 -0.048961203 0.017776588 -197.80516 0 775800 -197.80516 -197.80516 -0.048041677 -0.097274433 -0.06990121 0.023050612 -197.80516 0 775900 -197.80516 -197.80516 -0.01643272 -0.034461005 -0.025920722 0.011083567 -197.80516 0 776000 -197.80516 -197.80516 0.0085489328 0.010315453 0.010918704 0.0044126417 -197.80516 0 776038 -197.80516 -197.80516 0.0023476953 0.0059385506 0.0055978655 -0.0044933303 -197.80516 0 Loop time of 26.4464 on 1 procs for 764 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 = -197.804800997 -197.80515804 -197.80515804 Force two-norm initial, final = 0.237422 4.10205e-05 Force max component initial, final = 0.206436 2.42226e-05 Final line search alpha, max atom move = 1 2.42226e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.443 | 23.443 | 23.443 | 0.0 | 88.64 Neigh | 1.108 | 1.108 | 1.108 | 0.0 | 4.19 Comm | 0.44554 | 0.44554 | 0.44554 | 0.0 | 1.68 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0018003 | 0.0018003 | 0.0018003 | 0.0 | 0.01 Other | | 1.448 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 141 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 : 776038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776038 -197.84008 -197.84008 -10.706602 38.550814 -5.1202146 -65.550406 -197.84008 0 776100 -197.84068 -197.84068 -2.3011785 -2.4129069 -2.0345648 -2.456064 -197.84068 0 776200 -197.84071 -197.84071 1.9450643 2.3562987 0.12064804 3.3582463 -197.84071 0 776300 -197.84071 -197.84071 0.11667372 0.13197319 0.20534475 0.012703222 -197.84071 0 776400 -197.84071 -197.84071 -0.0055331096 0.029724503 -0.049370634 0.0030468021 -197.84071 0 776500 -197.84071 -197.84071 -0.079815597 -0.035325519 -0.034585104 -0.16953617 -197.84071 0 776600 -197.84071 -197.84071 -0.079538297 -0.044874161 -0.044558195 -0.14918253 -197.84071 0 776700 -197.84071 -197.84071 -0.081768155 -0.048335374 -0.052605746 -0.14436334 -197.84071 0 776800 -197.84071 -197.84071 -0.043321393 -0.080177702 -0.076455535 0.026669057 -197.84071 0 776900 -197.84071 -197.84071 -0.020744489 -0.042339618 -0.040296778 0.020402927 -197.84071 0 777000 -197.84071 -197.84071 -0.023386902 -0.048162085 -0.045915883 0.023917263 -197.84071 0 777100 -197.84071 -197.84071 -0.042303803 -0.029329575 -0.036661164 -0.06092067 -197.84071 0 777200 -197.84071 -197.84071 -0.049803229 -0.032697853 -0.04351912 -0.073192713 -197.84071 0 777300 -197.84071 -197.84071 -0.04937623 -0.032134058 -0.044045235 -0.071949398 -197.84071 0 777400 -197.84071 -197.84071 -0.0085121227 -0.0088021204 -0.0088589998 -0.0078752478 -197.84071 0 777500 -197.84071 -197.84071 -0.00087354137 -0.0014778544 -0.003226899 0.0020841292 -197.84071 0 777600 -197.84071 -197.84071 -0.00032769355 -0.0010492845 -0.001405182 0.0014713859 -197.84071 0 777695 -197.84071 -197.84071 0.00027734732 -3.8034936e-06 0.00013826542 0.00069758004 -197.84071 0 Loop time of 55.8616 on 1 procs for 1657 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 = -197.840077808 -197.840711756 -197.840711756 Force two-norm initial, final = 0.315161 3.41013e-06 Force max component initial, final = 0.267405 2.84601e-06 Final line search alpha, max atom move = 1 2.84601e-06 Iterations, force evaluations = 1657 3313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.547 | 51.547 | 51.547 | 0.0 | 92.28 Neigh | 1.3271 | 1.3271 | 1.3271 | 0.0 | 2.38 Comm | 0.80125 | 0.80125 | 0.80125 | 0.0 | 1.43 Output | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.00 Modify | 0.0039766 | 0.0039766 | 0.0039766 | 0.0 | 0.01 Other | | 2.182 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 131 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 : 777695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777695 -197.88315 -197.88315 -13.935989 46.299012 -7.3751793 -80.7318 -197.88315 0 777700 -197.88377 -197.88377 -12.020666 -0.73937078 -29.927079 -5.3955498 -197.88377 0 777800 -197.88407 -197.88407 1.447931 1.4619518 0.9805029 1.9013382 -197.88407 0 777900 -197.8841 -197.8841 -0.69687732 0.97332406 0.66113887 -3.7250949 -197.8841 0 778000 -197.88411 -197.88411 -0.56598766 -0.097653656 -0.046733186 -1.5535761 -197.88411 0 778100 -197.88411 -197.88411 -0.18707025 0.059953654 -0.23615807 -0.38500632 -197.88411 0 778200 -197.88411 -197.88411 -0.011737355 0.063917458 0.02167198 -0.1208015 -197.88411 0 778300 -197.88411 -197.88411 0.043131829 0.09205219 0.083655284 -0.046311988 -197.88411 0 778400 -197.88411 -197.88411 -0.13710819 -0.013795402 -0.14527557 -0.25225359 -197.88411 0 778500 -197.88411 -197.88411 0.033935389 0.015169497 0.019045411 0.067591258 -197.88411 0 778600 -197.88411 -197.88411 0.024987997 0.013797655 0.016883892 0.044282444 -197.88411 0 778700 -197.88411 -197.88411 0.0089213657 0.00060862316 0.0047700496 0.021385425 -197.88411 0 778800 -197.88411 -197.88411 -0.0017273326 -0.00052070927 -0.0025996512 -0.0020616374 -197.88411 0 778900 -197.88411 -197.88411 0.0044386146 0.0034457556 -0.00053317018 0.010403258 -197.88411 0 778914 -197.88411 -197.88411 -1.7801571e-06 3.8561584e-07 -2.6446601e-06 -3.0814269e-06 -197.88411 0 Loop time of 43.3004 on 1 procs for 1219 steps with 116 atoms 96.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.883153745 -197.884112797 -197.884112797 Force two-norm initial, final = 0.385921 8.24778e-07 Force max component initial, final = 0.329298 1.72177e-07 Final line search alpha, max atom move = 0.5 8.60886e-08 Iterations, force evaluations = 1219 2437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.765 | 37.765 | 37.765 | 0.0 | 87.22 Neigh | 3.0519 | 3.0519 | 3.0519 | 0.0 | 7.05 Comm | 0.79545 | 0.79545 | 0.79545 | 0.0 | 1.84 Output | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.00 Modify | 0.023226 | 0.023226 | 0.023226 | 0.0 | 0.05 Other | | 1.665 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 335 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 778914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778914 -197.93224 -197.93224 -16.530537 51.609082 -9.8785812 -91.322112 -197.93224 0 779000 -197.93339 -197.93339 -0.50824994 -2.9698164 -1.9909773 3.4360439 -197.93339 0 779100 -197.93345 -197.93345 1.6639613 -0.054452532 0.4177401 4.6285964 -197.93345 0 779200 -197.93348 -197.93348 0.093932601 1.1421948 0.20831526 -1.0687123 -197.93348 0 779300 -197.93349 -197.93349 0.014553247 -0.22219428 -0.63325622 0.89911024 -197.93349 0 779400 -197.93349 -197.93349 -0.0474414 -0.008415873 -0.001921629 -0.1319867 -197.93349 0 779500 -197.93349 -197.93349 0.43096802 0.35937696 0.36153047 0.57199664 -197.93349 0 779600 -197.93349 -197.93349 0.050357573 0.090305156 0.070977196 -0.010209632 -197.93349 0 779700 -197.93349 -197.93349 0.064511275 0.11278696 0.10951539 -0.028768521 -197.93349 0 779800 -197.93349 -197.93349 0.031479365 0.060085165 0.058190847 -0.023837917 -197.93349 0 779900 -197.93349 -197.93349 0.03045121 0.060496365 0.058381851 -0.027524587 -197.93349 0 780000 -197.93349 -197.93349 -0.028983084 -0.053778908 -0.052125629 0.018955285 -197.93349 0 780100 -197.93349 -197.93349 -0.019288007 -0.042049694 -0.040571742 0.024757416 -197.93349 0 780200 -197.93349 -197.93349 -0.0090799667 -0.018088387 -0.017391617 0.0082401035 -197.93349 0 780300 -197.93349 -197.93349 -0.0034837146 -0.0060044854 -0.0058238369 0.0013771786 -197.93349 0 780400 -197.93349 -197.93349 -0.0055635076 -0.0023094601 -0.0072018794 -0.0071791832 -197.93349 0 Loop time of 52.8429 on 1 procs for 1486 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 = -197.93223878 -197.933489025 -197.933489025 Force two-norm initial, final = 0.435523 4.27303e-05 Force max component initial, final = 0.372442 2.93707e-05 Final line search alpha, max atom move = 1 2.93707e-05 Iterations, force evaluations = 1486 2971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.139 | 46.139 | 46.139 | 0.0 | 87.31 Neigh | 3.5328 | 3.5328 | 3.5328 | 0.0 | 6.69 Comm | 0.85536 | 0.85536 | 0.85536 | 0.0 | 1.62 Output | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.00 Modify | 0.023841 | 0.023841 | 0.023841 | 0.0 | 0.05 Other | | 2.291 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 420 Dangerous builds = 344 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780400 -197.98489 -197.98489 -17.278505 53.249836 -9.7516303 -95.33372 -197.98489 0 780500 -197.98625 -197.98625 -2.616515 -5.7466891 -5.2825898 3.1797339 -197.98625 0 780600 -197.98631 -197.98631 1.5365815 1.5178629 0.81475335 2.2771283 -197.98631 0 780700 -197.98634 -197.98634 -0.15156559 -0.019796793 -0.13530704 -0.29959294 -197.98634 0 780800 -197.98634 -197.98634 -0.10193497 -0.022822366 -0.051762463 -0.23122007 -197.98634 0 780900 -197.98634 -197.98634 -0.20989277 -0.1041239 -0.080952623 -0.44460179 -197.98634 0 781000 -197.98634 -197.98634 0.026509948 0.14073378 0.03072127 -0.091925206 -197.98634 0 781100 -197.98634 -197.98634 0.02334828 0.11749941 0.15226595 -0.19972052 -197.98634 0 781200 -197.98634 -197.98634 -0.064746707 -0.020247983 -0.038819405 -0.13517273 -197.98634 0 781300 -197.98634 -197.98634 -0.068226624 -0.037943678 -0.032873892 -0.1338623 -197.98634 0 781400 -197.98634 -197.98634 -0.058432683 -0.024638414 -0.038536246 -0.11212339 -197.98634 0 781500 -197.98634 -197.98634 0.03819743 0.037876824 0.066788695 0.0099267728 -197.98634 0 781600 -197.98634 -197.98634 0.041595251 0.085133412 0.058483616 -0.018831274 -197.98634 0 781700 -197.98634 -197.98634 0.036196028 0.09538702 0.081774856 -0.068573793 -197.98634 0 781800 -197.98634 -197.98634 0.05295513 0.11305146 0.11822937 -0.072415444 -197.98634 0 781900 -197.98634 -197.98634 0.0085129977 0.0097454533 0.013992254 0.0018012855 -197.98634 0 782000 -197.98634 -197.98634 0.0014482429 0.0013282198 0.0010599076 0.0019566013 -197.98634 0 782085 -197.98634 -197.98634 -5.8186446e-05 -3.3899709e-05 -7.4270437e-05 -6.6389191e-05 -197.98634 0 Loop time of 58.716 on 1 procs for 1685 steps with 116 atoms 96.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.984891601 -197.986339884 -197.986339884 Force two-norm initial, final = 0.453418 3.96518e-06 Force max component initial, final = 0.388749 6.51229e-07 Final line search alpha, max atom move = 0.5 3.25615e-07 Iterations, force evaluations = 1685 3370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.914 | 51.914 | 51.914 | 0.0 | 88.42 Neigh | 3.2738 | 3.2738 | 3.2738 | 0.0 | 5.58 Comm | 1.0893 | 1.0893 | 1.0893 | 0.0 | 1.86 Output | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.00 Modify | 0.024257 | 0.024257 | 0.024257 | 0.0 | 0.04 Other | | 2.414 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 367 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 782085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782085 -198.03811 -198.03811 -16.535566 53.904986 -9.1677009 -94.343982 -198.03811 0 782100 -198.03931 -198.03931 9.1046685 33.602676 -13.336885 7.048215 -198.03931 0 782200 -198.03952 -198.03952 1.4733838 1.293147 -1.1268741 4.2538783 -198.03952 0 782300 -198.03955 -198.03955 0.97311576 1.6969737 1.772034 -0.54966039 -198.03955 0 782400 -198.03956 -198.03956 0.0013654514 0.44170397 1.0022564 -1.4398641 -198.03956 0 782500 -198.03956 -198.03956 0.1632665 0.075640723 0.077559012 0.33659975 -198.03956 0 782600 -198.03956 -198.03956 0.15915776 0.087009187 0.088886622 0.30157748 -198.03956 0 782700 -198.03956 -198.03956 0.11167412 0.064108168 0.067065118 0.20384908 -198.03956 0 782800 -198.03956 -198.03956 -0.073740864 -0.10431304 -0.10019035 -0.016719204 -198.03956 0 782900 -198.03956 -198.03956 -0.067993904 -0.14210823 -0.1416789 0.079805423 -198.03956 0 783000 -198.03956 -198.03956 -0.021341383 -0.048300306 -0.047737933 0.032014088 -198.03956 0 783100 -198.03956 -198.03956 -0.024118784 -0.058960608 -0.05699731 0.043601566 -198.03956 0 783200 -198.03956 -198.03956 -0.0088225142 0.0037124742 -0.0092309875 -0.020949029 -198.03956 0 783300 -198.03956 -198.03956 -0.0036471309 0.0018334314 0.0016734737 -0.014448298 -198.03956 0 783400 -198.03956 -198.03956 -0.0050269346 -0.00024537146 -0.0054038477 -0.0094315846 -198.03956 0 783500 -198.03956 -198.03956 -0.023785995 -0.027370559 -0.023159863 -0.020827561 -198.03956 0 783597 -198.03956 -198.03956 -0.00015571134 -0.0010496771 -0.00077788344 0.0013604265 -198.03956 0 Loop time of 50.6812 on 1 procs for 1512 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 = -198.038113829 -198.039564645 -198.039564645 Force two-norm initial, final = 0.450982 8.33219e-06 Force max component initial, final = 0.384646 5.54759e-06 Final line search alpha, max atom move = 1 5.54759e-06 Iterations, force evaluations = 1512 3021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.98 | 44.98 | 44.98 | 0.0 | 88.75 Neigh | 2.5903 | 2.5903 | 2.5903 | 0.0 | 5.11 Comm | 1.0201 | 1.0201 | 1.0201 | 0.0 | 2.01 Output | 0.00064659 | 0.00064659 | 0.00064659 | 0.0 | 0.00 Modify | 0.036035 | 0.036035 | 0.036035 | 0.0 | 0.07 Other | | 2.054 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 288 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783597 -198.08817 -198.08817 -16.116841 49.697141 -7.3879754 -90.659688 -198.08817 0 783600 -198.08834 -198.08834 22.827107 -13.338261 64.863866 16.955717 -198.08834 0 783700 -198.08941 -198.08941 -1.9715331 2.1502774 0.2374559 -8.3023327 -198.08941 0 783800 -198.08946 -198.08946 0.54040303 1.8222564 -0.7154461 0.51439881 -198.08946 0 783900 -198.08948 -198.08948 0.3725534 0.42423711 0.75430267 -0.060879593 -198.08948 0 784000 -198.08948 -198.08948 -0.20272975 -0.21038873 -0.24625542 -0.1515451 -198.08948 0 784100 -198.08948 -198.08948 0.15344617 0.082961032 0.047056962 0.33032051 -198.08948 0 784200 -198.08948 -198.08948 0.023404548 0.013979649 -0.14671495 0.20294895 -198.08948 0 784300 -198.08948 -198.08948 -0.014560824 -0.11876199 0.11925902 -0.0441795 -198.08948 0 784400 -198.08948 -198.08948 0.071307727 0.039275063 0.033618545 0.14102957 -198.08948 0 784500 -198.08949 -198.08949 0.076361482 0.049224282 0.067687847 0.11217232 -198.08949 0 784600 -198.08949 -198.08949 -0.022976702 -0.063342214 -0.034989533 0.029401639 -198.08949 0 784700 -198.08949 -198.08949 0.0031686523 0.01100659 0.020574006 -0.022074638 -198.08949 0 784800 -198.08949 -198.08949 -0.00072832499 0.0037894906 -0.0019042257 -0.0040702399 -198.08949 0 784817 -198.08949 -198.08949 0.00038438054 -0.00097984927 0.00017578159 0.0019572093 -198.08949 0 Loop time of 39.8518 on 1 procs for 1220 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.088169869 -198.089485046 -198.089485046 Force two-norm initial, final = 0.428469 1.64043e-05 Force max component initial, final = 0.36956 7.97981e-06 Final line search alpha, max atom move = 1 7.97981e-06 Iterations, force evaluations = 1220 2439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.741 | 35.741 | 35.741 | 0.0 | 89.68 Neigh | 1.8882 | 1.8882 | 1.8882 | 0.0 | 4.74 Comm | 0.71994 | 0.71994 | 0.71994 | 0.0 | 1.81 Output | 0.00052476 | 0.00052476 | 0.00052476 | 0.0 | 0.00 Modify | 0.043359 | 0.043359 | 0.043359 | 0.0 | 0.11 Other | | 1.459 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 234 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784817 -198.13117 -198.13117 -13.2079 41.402946 -5.0717458 -75.954901 -198.13117 0 784900 -198.13206 -198.13206 -1.3407646 -1.9353576 -3.878333 1.7913968 -198.13206 0 785000 -198.13211 -198.13211 0.27668555 0.77662334 0.90919216 -0.85575885 -198.13211 0 785100 -198.13212 -198.13212 0.39348875 0.64564008 0.72509275 -0.1902666 -198.13212 0 785200 -198.13212 -198.13212 -0.22410372 -0.0020220057 -0.26318808 -0.40710108 -198.13212 0 785300 -198.13212 -198.13212 0.24209681 -0.21356902 0.43553205 0.50432741 -198.13212 0 785400 -198.13213 -198.13213 -0.04069462 -0.21930897 -0.153134 0.25035911 -198.13213 0 785500 -198.13213 -198.13213 0.14378218 0.051257734 0.059484152 0.32060466 -198.13213 0 785600 -198.13213 -198.13213 0.12562043 0.059393765 0.06017627 0.25729127 -198.13213 0 785700 -198.13213 -198.13213 0.12059469 0.061928184 0.060757499 0.2390984 -198.13213 0 785800 -198.13213 -198.13213 0.11592654 0.061315273 0.061766491 0.22469787 -198.13213 0 785900 -198.13213 -198.13213 -0.018676415 -0.010019469 -0.010008887 -0.036000889 -198.13213 0 786000 -198.13213 -198.13213 0.026171447 0.045266487 0.04550057 -0.012252716 -198.13213 0 786100 -198.13213 -198.13213 0.025916289 0.082269058 0.082945579 -0.087465769 -198.13213 0 786200 -198.13213 -198.13213 -0.0018493975 0.00086894902 -0.0065091278 9.198619e-05 -198.13213 0 786300 -198.13213 -198.13213 -2.397531e-05 8.1073556e-05 -0.00012038444 -3.2615044e-05 -198.13213 0 786400 -198.13213 -198.13213 -5.9696806e-06 -1.4293212e-05 1.9359371e-06 -5.5517666e-06 -198.13213 0 786500 -198.13213 -198.13213 -5.3463704e-08 -1.043243e-07 8.5160032e-08 -1.4122684e-07 -198.13213 0 786600 -198.13213 -198.13213 1.792564e-09 1.9613898e-09 1.864908e-09 1.5513943e-09 -198.13213 0 786687 -198.13213 -198.13213 -2.1906081e-09 -1.3616576e-09 -1.2221352e-09 -3.9880314e-09 -198.13213 0 Loop time of 59.5999 on 1 procs for 1870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.131172982 -198.132126283 -198.132126283 Force two-norm initial, final = 0.358391 1.79975e-11 Force max component initial, final = 0.309572 1.6257e-11 Final line search alpha, max atom move = 1 1.6257e-11 Iterations, force evaluations = 1870 3739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.606 | 54.606 | 54.606 | 0.0 | 91.62 Neigh | 1.5979 | 1.5979 | 1.5979 | 0.0 | 2.68 Comm | 0.83171 | 0.83171 | 0.83171 | 0.0 | 1.40 Output | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.00 Modify | 0.020332 | 0.020332 | 0.020332 | 0.0 | 0.03 Other | | 2.543 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 207 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786687 -198.16325 -198.16325 -11.455345 27.956981 -2.233032 -60.089984 -198.16325 0 786700 -198.16366 -198.16366 -0.96984361 4.892845 -2.7375618 -5.064814 -198.16366 0 786800 -198.16379 -198.16379 0.73868185 -2.296448 -0.37771526 4.8902088 -198.16379 0 786900 -198.16381 -198.16381 0.71390797 0.36278468 -0.29070049 2.0696397 -198.16381 0 787000 -198.16381 -198.16381 0.57709707 0.79962054 0.34636249 0.58530817 -198.16381 0 787100 -198.16381 -198.16381 0.026973144 0.012234456 0.074917258 -0.0062322809 -198.16381 0 787200 -198.16381 -198.16381 -0.038745877 -0.0024661326 -0.020309872 -0.093461625 -198.16381 0 787300 -198.16381 -198.16381 -0.00025541937 -0.014849833 0.013748259 0.00033531558 -198.16381 0 787400 -198.16381 -198.16381 1.486722e-06 3.9805982e-05 4.2852774e-05 -7.819859e-05 -198.16381 0 787500 -198.16381 -198.16381 8.0953242e-05 0.00017167487 -1.0756594e-05 8.1941449e-05 -198.16381 0 787600 -198.16381 -198.16381 1.1019406e-05 1.1370596e-05 -6.211683e-06 2.7899304e-05 -198.16381 0 787700 -198.16381 -198.16381 4.9258536e-06 -4.4348586e-06 1.3640281e-05 5.5721383e-06 -198.16381 0 787714 -198.16381 -198.16381 1.6306791e-05 2.7891491e-05 1.424821e-06 1.9604061e-05 -198.16381 0 Loop time of 32.9912 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.163245064 -198.163809648 -198.163809648 Force two-norm initial, final = 0.274084 1.51138e-07 Force max component initial, final = 0.244882 1.13633e-07 Final line search alpha, max atom move = 1 1.13633e-07 Iterations, force evaluations = 1027 2053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.969 | 29.969 | 29.969 | 0.0 | 90.84 Neigh | 1.1292 | 1.1292 | 1.1292 | 0.0 | 3.42 Comm | 0.49009 | 0.49009 | 0.49009 | 0.0 | 1.49 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.043059 | 0.043059 | 0.043059 | 0.0 | 0.13 Other | | 1.359 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 152 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 : 787714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787714 -198.18129 -198.18129 -5.6862598 13.383862 -0.038543223 -30.404098 -198.18129 0 787800 -198.18145 -198.18145 1.4348861 2.5929859 1.5136641 0.19800835 -198.18145 0 787900 -198.18146 -198.18146 -0.30809034 0.0578815 0.12254986 -1.1047024 -198.18146 0 788000 -198.18146 -198.18146 -0.79078866 -0.50698344 -0.48915287 -1.3762297 -198.18146 0 788100 -198.18146 -198.18146 0.17125291 0.052622182 0.017872245 0.4432643 -198.18146 0 788200 -198.18146 -198.18146 0.19786909 0.11294217 0.13426668 0.34639841 -198.18146 0 788300 -198.18146 -198.18146 -0.0083176406 -0.012667058 -0.012369879 8.4015659e-05 -198.18146 0 788400 -198.18146 -198.18146 -0.057702016 -0.064029605 -0.074230803 -0.03484564 -198.18146 0 788500 -198.18146 -198.18146 -0.0010600946 0.0038922071 -0.0041195036 -0.0029529872 -198.18146 0 788600 -198.18146 -198.18146 -5.9544818e-06 1.4259221e-05 2.2701298e-05 -5.4823965e-05 -198.18146 0 788700 -198.18146 -198.18146 -3.9270831e-09 -2.6022538e-07 3.6814018e-07 -1.1969605e-07 -198.18146 0 788800 -198.18146 -198.18146 -4.8845732e-08 -4.7525052e-08 -4.6011383e-08 -5.3000762e-08 -198.18146 0 788900 -198.18146 -198.18146 -5.6913245e-09 9.0372175e-09 -2.6552297e-08 4.4110577e-10 -198.18146 0 788972 -198.18146 -198.18146 2.9491812e-10 6.1039162e-10 1.3891379e-09 -1.1147752e-09 -198.18146 0 Loop time of 40.4078 on 1 procs for 1258 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.181288086 -198.181460007 -198.181460007 Force two-norm initial, final = 0.137878 7.99076e-12 Force max component initial, final = 0.123901 5.66078e-12 Final line search alpha, max atom move = 1 5.66078e-12 Iterations, force evaluations = 1258 2515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.95 | 35.95 | 35.95 | 0.0 | 88.97 Neigh | 1.7848 | 1.7848 | 1.7848 | 0.0 | 4.42 Comm | 0.67449 | 0.67449 | 0.67449 | 0.0 | 1.67 Output | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.00 Modify | 0.0027044 | 0.0027044 | 0.0027044 | 0.0 | 0.01 Other | | 1.995 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 199 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 788972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788972 -198.18351 -198.18351 -1.4487768 -3.1855117 4.0820409 -5.2428598 -198.18351 0 789000 -198.18352 -198.18352 -0.47817628 -0.48528308 -0.055601294 -0.89364445 -198.18352 0 789100 -198.18352 -198.18352 0.17159079 0.30835167 0.26323314 -0.056812418 -198.18352 0 789200 -198.18352 -198.18352 0.08493294 0.16835419 0.19009266 -0.10364803 -198.18352 0 789300 -198.18352 -198.18352 -0.068404814 -0.15088154 -0.01678602 -0.037546885 -198.18352 0 789400 -198.18352 -198.18352 0.042467457 0.046462681 0.030653496 0.050286194 -198.18352 0 789500 -198.18352 -198.18352 0.019280311 0.038726874 0.055681416 -0.036567356 -198.18352 0 789600 -198.18352 -198.18352 2.7430616e-05 -0.0064659081 0.0074707602 -0.00092256026 -198.18352 0 789696 -198.18352 -198.18352 -0.0047172604 -0.0047876536 0.0015484959 -0.010912623 -198.18352 0 Loop time of 22.5452 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 = -198.183506419 -198.183519162 -198.183519162 Force two-norm initial, final = 0.0308666 4.90365e-05 Force max component initial, final = 0.0213643 4.44686e-05 Final line search alpha, max atom move = 1 4.44686e-05 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.22 | 21.22 | 21.22 | 0.0 | 94.12 Neigh | 0.18585 | 0.18585 | 0.18585 | 0.0 | 0.82 Comm | 0.36556 | 0.36556 | 0.36556 | 0.0 | 1.62 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0016274 | 0.0016274 | 0.0016274 | 0.0 | 0.01 Other | | 0.7716 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 789696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789696 -198.16987 -198.16987 4.1652138 -20.897605 8.9788401 24.414406 -198.16987 0 789700 -198.16991 -198.16991 -23.823412 -37.128114 -10.712509 -23.629612 -198.16991 0 789800 -198.16998 -198.16998 0.31452803 1.1574554 1.00514 -1.2190114 -198.16998 0 789900 -198.16998 -198.16998 0.32305646 0.1400993 0.059298257 0.76977182 -198.16998 0 790000 -198.16998 -198.16998 0.39658479 0.13693924 0.18313751 0.86967762 -198.16998 0 790100 -198.16998 -198.16998 -0.081355556 -0.20807458 -0.23802418 0.20203209 -198.16998 0 790200 -198.16998 -198.16998 -0.03577075 -0.038266663 -0.060460063 -0.0085855264 -198.16998 0 790300 -198.16998 -198.16998 0.20543525 0.098868383 0.14042351 0.37701386 -198.16998 0 790400 -198.16998 -198.16998 0.00013985078 0.0048351626 -0.025161723 0.020746113 -198.16998 0 790500 -198.16998 -198.16998 0.0020464687 0.00073891246 -0.005410446 0.01081094 -198.16998 0 790600 -198.16998 -198.16998 9.3381724e-05 -0.0010645174 0.009615317 -0.0082706545 -198.16998 0 790604 -198.16998 -198.16998 -0.0085762539 -0.012245884 -0.0079357535 -0.0055471236 -198.16998 0 Loop time of 28.6056 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169871102 -198.169983981 -198.169983981 Force two-norm initial, final = 0.137538 7.66828e-05 Force max component initial, final = 0.0994859 4.99092e-05 Final line search alpha, max atom move = 1 4.99092e-05 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.917 | 26.917 | 26.917 | 0.0 | 94.10 Neigh | 0.47942 | 0.47942 | 0.47942 | 0.0 | 1.68 Comm | 0.36353 | 0.36353 | 0.36353 | 0.0 | 1.27 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.0019896 | 0.0019896 | 0.0019896 | 0.0 | 0.01 Other | | 0.8427 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 790604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790604 -198.14215 -198.14215 10.866891 -33.720722 12.723194 53.598201 -198.14215 0 790700 -198.14257 -198.14257 1.8386654 4.1983308 1.6600176 -0.3423523 -198.14257 0 790800 -198.14259 -198.14259 -0.085551456 -0.31799366 1.0660124 -1.0046731 -198.14259 0 790900 -198.14259 -198.14259 -0.44581975 -0.80177051 -0.75312451 0.21743576 -198.14259 0 791000 -198.14259 -198.14259 -0.6440561 -0.22960077 -0.97357829 -0.72898922 -198.14259 0 791100 -198.14259 -198.14259 -0.12543454 -0.053266785 -0.054975124 -0.2680617 -198.14259 0 791200 -198.14259 -198.14259 -0.15908281 -0.075432115 -0.073949025 -0.3278673 -198.14259 0 791300 -198.14259 -198.14259 0.023477214 0.063014917 -0.0017600716 0.0091767954 -198.14259 0 791400 -198.14259 -198.14259 -0.056130771 -0.12262196 -0.084248543 0.038478185 -198.14259 0 791500 -198.14259 -198.14259 -0.069663199 -0.11980022 -0.15280484 0.063615469 -198.14259 0 791600 -198.14259 -198.14259 -0.060367843 -0.12950978 -0.11153008 0.059936338 -198.14259 0 791700 -198.14259 -198.14259 0.063854326 0.059419107 0.10967863 0.022465239 -198.14259 0 791800 -198.14259 -198.14259 0.019728448 0.022155054 0.0069834399 0.03004685 -198.14259 0 791900 -198.14259 -198.14259 -0.00041088403 -0.0031153305 -0.0020175765 0.0039002548 -198.14259 0 792000 -198.14259 -198.14259 -0.0019226477 -0.0011172845 -0.0028330851 -0.0018175736 -198.14259 0 792100 -198.14259 -198.14259 0.00039618411 0.00054312352 0.00051142227 0.00013400653 -198.14259 0 792200 -198.14259 -198.14259 -0.0001940202 0.00010514997 -0.00031916164 -0.00036804893 -198.14259 0 792300 -198.14259 -198.14259 -3.0322174e-06 -1.2811179e-05 -7.4222123e-06 1.1136739e-05 -198.14259 0 792382 -198.14259 -198.14259 2.7734505e-08 -1.3126898e-06 1.3787781e-06 1.7115211e-08 -198.14259 0 Loop time of 56.1293 on 1 procs for 1778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.142147292 -198.142594027 -198.142594027 Force two-norm initial, final = 0.266355 7.90568e-09 Force max component initial, final = 0.218415 5.61784e-09 Final line search alpha, max atom move = 1 5.61784e-09 Iterations, force evaluations = 1778 3556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.787 | 51.787 | 51.787 | 0.0 | 92.26 Neigh | 1.006 | 1.006 | 1.006 | 0.0 | 1.79 Comm | 0.686 | 0.686 | 0.686 | 0.0 | 1.22 Output | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.00 Modify | 0.077382 | 0.077382 | 0.077382 | 0.0 | 0.14 Other | | 2.572 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 792382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792382 -198.10369 -198.10369 11.23687 -48.61327 14.998429 67.325452 -198.10369 0 792400 -198.10431 -198.10431 -5.7156806 -8.2163035 -8.090323 -0.8404154 -198.10431 0 792500 -198.10444 -198.10444 -5.2745054 -5.6290754 -5.163335 -5.031106 -198.10444 0 792600 -198.10447 -198.10447 -0.34921606 -0.54233667 -0.50159202 -0.003719509 -198.10447 0 792700 -198.10447 -198.10447 -0.021634005 -0.039880752 -0.12097045 0.095949188 -198.10447 0 792800 -198.10447 -198.10447 -0.097167344 -0.09007981 -0.10590488 -0.095517338 -198.10447 0 792900 -198.10447 -198.10447 -0.070753324 -0.047612785 -0.045978856 -0.11866833 -198.10447 0 793000 -198.10447 -198.10447 -0.084707442 -0.055246146 -0.058144539 -0.14073164 -198.10447 0 793100 -198.10447 -198.10447 0.033321998 0.033652266 0.032386835 0.033926892 -198.10447 0 793200 -198.10447 -198.10447 -0.00017240428 -0.0036167013 0.0062146414 -0.003115153 -198.10447 0 793300 -198.10447 -198.10447 0.0015918345 0.0027120591 -0.0043680554 0.0064314998 -198.10447 0 793400 -198.10447 -198.10447 4.2593216e-05 0.00020298808 1.2407544e-05 -8.7615976e-05 -198.10447 0 793500 -198.10447 -198.10447 -1.9749324e-07 -4.9494525e-07 3.0823779e-08 -1.2835826e-07 -198.10447 0 793501 -198.10447 -198.10447 -1.9749324e-07 -4.9494525e-07 3.0823779e-08 -1.2835826e-07 -198.10447 0 Loop time of 36.5868 on 1 procs for 1119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.10369336 -198.104472253 -198.104472253 Force two-norm initial, final = 0.348465 1.55762e-08 Force max component initial, final = 0.274356 3.45509e-09 Final line search alpha, max atom move = 0.5 1.72755e-09 Iterations, force evaluations = 1119 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.339 | 32.339 | 32.339 | 0.0 | 88.39 Neigh | 2.088 | 2.088 | 2.088 | 0.0 | 5.71 Comm | 0.50105 | 0.50105 | 0.50105 | 0.0 | 1.37 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.022864 | 0.022864 | 0.022864 | 0.0 | 0.06 Other | | 1.635 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 237 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 793501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793501 -198.05833 -198.05833 15.958731 -55.00058 16.017804 86.858969 -198.05833 0 793600 -198.05941 -198.05941 -0.20633652 -0.053190369 -3.9474549 3.3816357 -198.05941 0 793700 -198.05946 -198.05946 -0.17725202 -0.18554662 0.39639379 -0.74260324 -198.05946 0 793800 -198.05946 -198.05946 -0.076200585 -0.16973059 0.26271242 -0.32158359 -198.05946 0 793900 -198.05946 -198.05946 0.098516801 0.24332173 0.082004618 -0.029775943 -198.05946 0 794000 -198.05946 -198.05946 -0.14179922 -0.10047734 -0.094381605 -0.23053871 -198.05946 0 794100 -198.05946 -198.05946 -0.054241566 -0.043230505 -0.082929331 -0.036564861 -198.05946 0 794200 -198.05946 -198.05946 -0.0083249343 -0.0052617615 -0.011823745 -0.007889296 -198.05946 0 794300 -198.05946 -198.05946 0.011260484 0.0131588 0.024647965 -0.004025313 -198.05946 0 794400 -198.05946 -198.05946 -0.00019031575 -0.0010499474 -0.00089673113 0.0013757313 -198.05946 0 794500 -198.05946 -198.05946 -5.7070296e-06 1.2149936e-05 6.8766921e-06 -3.6147717e-05 -198.05946 0 794600 -198.05946 -198.05946 1.5262692e-06 2.1220187e-07 9.9763942e-07 3.3689664e-06 -198.05946 0 794700 -198.05946 -198.05946 1.7962459e-07 -7.5961868e-07 -6.8663521e-07 1.9851276e-06 -198.05946 0 794706 -198.05946 -198.05946 1.268633e-06 1.2500349e-06 1.6020666e-06 9.5379751e-07 -198.05946 0 Loop time of 39.1303 on 1 procs for 1205 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.058333566 -198.059461024 -198.059461024 Force two-norm initial, final = 0.429346 9.47943e-09 Force max component initial, final = 0.353993 6.52926e-09 Final line search alpha, max atom move = 1 6.52926e-09 Iterations, force evaluations = 1205 2409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.313 | 35.313 | 35.313 | 0.0 | 90.24 Neigh | 1.577 | 1.577 | 1.577 | 0.0 | 4.03 Comm | 0.69377 | 0.69377 | 0.69377 | 0.0 | 1.77 Output | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.00 Modify | 0.0026 | 0.0026 | 0.0026 | 0.0 | 0.01 Other | | 1.544 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 226 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794706 -198.01025 -198.01025 16.017338 -60.00918 16.588916 91.472279 -198.01025 0 794800 -198.01144 -198.01144 0.73078622 -0.19316796 6.1612077 -3.7756811 -198.01144 0 794900 -198.0115 -198.0115 -0.29025586 0.274981 0.29759907 -1.4433477 -198.0115 0 795000 -198.0115 -198.0115 0.1478855 0.054331438 0.032375585 0.35694949 -198.0115 0 795100 -198.0115 -198.0115 -0.06535584 -0.030348545 -0.017775612 -0.14794336 -198.0115 0 795200 -198.0115 -198.0115 -0.17229714 -0.085546752 -0.10314188 -0.32820278 -198.0115 0 795300 -198.0115 -198.0115 -0.13616328 -0.074959316 -0.083236014 -0.2502945 -198.0115 0 795400 -198.0115 -198.0115 -0.051323333 -0.046607072 -0.047367117 -0.05999581 -198.0115 0 795500 -198.0115 -198.0115 -0.0093590285 -0.016336093 -0.014418049 0.0026770569 -198.0115 0 795600 -198.0115 -198.0115 -0.033181177 0.10970231 -0.10364315 -0.10560269 -198.0115 0 795700 -198.0115 -198.0115 0.012896951 0.020738969 0.0095411946 0.0084106906 -198.0115 0 795775 -198.0115 -198.0115 1.2837006e-05 0.00078833879 -0.00078321791 3.3390147e-05 -198.0115 0 Loop time of 34.7827 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.010253747 -198.011504489 -198.011504489 Force two-norm initial, final = 0.456707 5.15982e-06 Force max component initial, final = 0.372853 3.21493e-06 Final line search alpha, max atom move = 1 3.21493e-06 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.251 | 31.251 | 31.251 | 0.0 | 89.85 Neigh | 1.525 | 1.525 | 1.525 | 0.0 | 4.38 Comm | 0.43215 | 0.43215 | 0.43215 | 0.0 | 1.24 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.0023432 | 0.0023432 | 0.0023432 | 0.0 | 0.01 Other | | 1.571 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 194 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 795775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795775 -197.96298 -197.96298 15.355112 -58.236545 15.672563 88.629317 -197.96298 0 795800 -197.96401 -197.96401 -2.640766 -5.8895098 -1.6059992 -0.426789 -197.96401 0 795900 -197.96416 -197.96416 -1.8393524 2.2267841 -6.6491517 -1.0956896 -197.96416 0 796000 -197.96418 -197.96418 0.98638022 0.64240325 0.86076876 1.4559687 -197.96418 0 796100 -197.96418 -197.96418 -0.36453385 -0.13591471 -0.32456423 -0.6331226 -197.96418 0 796200 -197.96418 -197.96418 0.12056331 0.10704269 0.16896929 0.085677962 -197.96418 0 796300 -197.96418 -197.96418 0.061936518 0.12183086 0.10852883 -0.044550129 -197.96418 0 796400 -197.96418 -197.96418 0.04870669 0.056255722 0.055863762 0.034000586 -197.96418 0 796500 -197.96418 -197.96418 -0.011010865 -0.022495074 -0.059714023 0.049176502 -197.96418 0 796600 -197.96418 -197.96418 -0.0090388563 -0.022367548 -0.024072616 0.019323595 -197.96418 0 796700 -197.96418 -197.96418 0.013657978 0.014284788 0.013402203 0.013286944 -197.96418 0 796736 -197.96418 -197.96418 0.00051019567 0.012952835 -0.0079101708 -0.003512077 -197.96418 0 Loop time of 32.3404 on 1 procs for 961 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 = -197.96297834 -197.964181579 -197.964181579 Force two-norm initial, final = 0.442772 6.49039e-05 Force max component initial, final = 0.361319 5.28301e-05 Final line search alpha, max atom move = 1 5.28301e-05 Iterations, force evaluations = 961 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.986 | 28.986 | 28.986 | 0.0 | 89.63 Neigh | 1.6666 | 1.6666 | 1.6666 | 0.0 | 5.15 Comm | 0.50505 | 0.50505 | 0.50505 | 0.0 | 1.56 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.018504 | 0.018504 | 0.018504 | 0.0 | 0.06 Other | | 1.164 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 206 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 796736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796736 -197.91951 -197.91951 15.163152 -53.792643 14.932926 84.349173 -197.91951 0 796800 -197.92048 -197.92048 -2.4230931 -2.686916 -0.99833434 -3.584029 -197.92048 0 796900 -197.92053 -197.92053 -0.19307882 0.11509898 -0.2695442 -0.42479123 -197.92053 0 797000 -197.92054 -197.92054 -0.72808778 -0.45239711 -2.2684402 0.536574 -197.92054 0 797100 -197.92054 -197.92054 -0.16328699 -0.028756938 -0.17863827 -0.28246576 -197.92054 0 797200 -197.92054 -197.92054 -0.094524353 -0.065505553 -0.025718657 -0.19234885 -197.92054 0 797300 -197.92054 -197.92054 -0.074864272 -0.050485634 -0.048493521 -0.12561366 -197.92054 0 797400 -197.92054 -197.92054 -0.027203629 -0.11682553 -0.105139 0.14035364 -197.92054 0 797500 -197.92054 -197.92054 -0.00050094914 -0.013162196 0.010541366 0.0011179825 -197.92054 0 797600 -197.92054 -197.92054 0.025644643 0.025995773 0.02133035 0.029607807 -197.92054 0 797700 -197.92054 -197.92054 0.0099026117 0.011221983 0.010113998 0.0083718549 -197.92054 0 797800 -197.92054 -197.92054 -2.9771006e-06 -5.8444036e-06 -4.6636002e-06 1.5767021e-06 -197.92054 0 797900 -197.92054 -197.92054 2.2310929e-07 2.1892483e-07 2.5749894e-07 1.929041e-07 -197.92054 0 797902 -197.92054 -197.92054 -7.0862848e-08 -5.2071805e-07 2.6760208e-07 4.0527429e-08 -197.92054 0 Loop time of 39.7352 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 = -197.919514774 -197.920540999 -197.920540999 Force two-norm initial, final = 0.417639 2.39679e-09 Force max component initial, final = 0.343925 2.12407e-09 Final line search alpha, max atom move = 1 2.12407e-09 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.461 | 36.461 | 36.461 | 0.0 | 91.76 Neigh | 1.369 | 1.369 | 1.369 | 0.0 | 3.45 Comm | 0.54531 | 0.54531 | 0.54531 | 0.0 | 1.37 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.00 Modify | 0.023284 | 0.023284 | 0.023284 | 0.0 | 0.06 Other | | 1.337 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 170 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 : 797902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797902 -197.88215 -197.88215 12.161039 -46.891967 12.140173 71.234912 -197.88215 0 798000 -197.88288 -197.88288 0.20561177 0.77205212 0.20878253 -0.36399934 -197.88288 0 798100 -197.8829 -197.8829 -0.07470548 0.11132689 -0.43003233 0.094588997 -197.8829 0 798200 -197.8829 -197.8829 -0.26730485 -0.19149704 -0.29413396 -0.31628355 -197.8829 0 798300 -197.8829 -197.8829 -0.11823022 -0.20639992 -0.13417493 -0.014115812 -197.8829 0 798400 -197.8829 -197.8829 -0.010493432 -0.041018694 -0.036761694 0.04630009 -197.8829 0 798500 -197.8829 -197.8829 -0.0057620333 -0.01670512 -0.0081733782 0.007592398 -197.8829 0 798600 -197.8829 -197.8829 0.093050701 0.059925822 0.0038028174 0.21542346 -197.8829 0 798700 -197.8829 -197.8829 0.032839032 0.22160981 -0.013843427 -0.10924929 -197.8829 0 798800 -197.8829 -197.8829 -0.061346639 -0.11852346 -0.11651223 0.050995767 -197.8829 0 798900 -197.8829 -197.8829 -0.054612345 -0.12934871 -0.10476967 0.070281349 -197.8829 0 799000 -197.8829 -197.8829 0.093696665 0.050975718 0.057407301 0.17270698 -197.8829 0 799100 -197.8829 -197.8829 0.067425225 0.047382659 0.038937663 0.11595535 -197.8829 0 799200 -197.8829 -197.8829 0.1194431 0.090029211 0.078630051 0.18967005 -197.8829 0 799300 -197.8829 -197.8829 0.057521954 0.031423184 0.037747446 0.10339523 -197.8829 0 799400 -197.8829 -197.8829 0.009616023 0.0087682784 0.0020566385 0.018023152 -197.8829 0 799500 -197.8829 -197.8829 0.0046840004 0.0039599072 0.0078501892 0.0022419049 -197.8829 0 799600 -197.8829 -197.8829 -0.00014504693 -0.00229394 5.2948584e-05 0.0018058506 -197.8829 0 799700 -197.8829 -197.8829 -0.00012808791 -0.0039629066 -0.0035463304 0.0071249732 -197.8829 0 799800 -197.8829 -197.8829 6.2950408e-05 -0.001067505 0.00054379699 0.00071255925 -197.8829 0 799900 -197.8829 -197.8829 -0.00016403383 -0.001850822 0.0019365701 -0.00057784966 -197.8829 0 800000 -197.8829 -197.8829 0.00025410891 -0.00042940806 0.0024686816 -0.0012769469 -197.8829 0 800010 -197.8829 -197.8829 0.0042442872 0.0040687834 0.0046648349 0.0039992433 -197.8829 0 Loop time of 70.1347 on 1 procs for 2108 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 = -197.882150662 -197.882897655 -197.882897655 Force two-norm initial, final = 0.355805 3.00891e-05 Force max component initial, final = 0.290497 1.90233e-05 Final line search alpha, max atom move = 1 1.90233e-05 Iterations, force evaluations = 2108 4215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.823 | 64.823 | 64.823 | 0.0 | 92.43 Neigh | 1.2419 | 1.2419 | 1.2419 | 0.0 | 1.77 Comm | 0.96267 | 0.96267 | 0.96267 | 0.0 | 1.37 Output | 0.00095177 | 0.00095177 | 0.00095177 | 0.0 | 0.00 Modify | 0.042291 | 0.042291 | 0.042291 | 0.0 | 0.06 Other | | 3.064 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800010 -197.85275 -197.85275 11.708025 -34.057085 10.548827 58.632333 -197.85275 0 800100 -197.85321 -197.85321 0.49499812 1.056861 0.21237218 0.21576121 -197.85321 0 800200 -197.85322 -197.85322 -0.2509439 -0.87250131 -0.67201285 0.79168246 -197.85322 0 800300 -197.85322 -197.85322 0.11198239 0.13902753 0.15430764 0.042611999 -197.85322 0 800400 -197.85322 -197.85322 -0.053255182 -0.12645526 -0.11882948 0.0855192 -197.85322 0 800500 -197.85322 -197.85322 0.1042587 0.17661859 0.14841126 -0.012253751 -197.85322 0 800600 -197.85322 -197.85322 -0.038649338 0.050227954 0.02232782 -0.18850379 -197.85322 0 800700 -197.85322 -197.85322 0.10185074 0.01610996 0.038323212 0.25111906 -197.85322 0 800800 -197.85322 -197.85322 0.09409957 0.060015838 0.030129967 0.1921529 -197.85322 0 800900 -197.85322 -197.85322 0.097049181 0.050967447 0.048849179 0.19133092 -197.85322 0 801000 -197.85322 -197.85322 0.092351316 0.038511237 0.068519058 0.17002365 -197.85322 0 801100 -197.85322 -197.85322 0.048161007 -0.0021843377 0.050811491 0.095855867 -197.85322 0 801200 -197.85322 -197.85322 0.018294762 0.026730074 0.01714063 0.011013581 -197.85322 0 801300 -197.85322 -197.85322 0.00053716245 0.00042701482 0.00057578811 0.00060868442 -197.85322 0 801301 -197.85322 -197.85322 0.00022674289 7.1981025e-05 0.00048519063 0.00012305702 -197.85322 0 Loop time of 43.8251 on 1 procs for 1291 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 = -197.852747053 -197.853224433 -197.853224433 Force two-norm initial, final = 0.283449 4.16139e-06 Force max component initial, final = 0.239129 1.9789e-06 Final line search alpha, max atom move = 1 1.9789e-06 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.446 | 40.446 | 40.446 | 0.0 | 92.29 Neigh | 1.2473 | 1.2473 | 1.2473 | 0.0 | 2.85 Comm | 0.55776 | 0.55776 | 0.55776 | 0.0 | 1.27 Output | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.00 Modify | 0.0033162 | 0.0033162 | 0.0033162 | 0.0 | 0.01 Other | | 1.57 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 133 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 : 801301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801301 -197.83255 -197.83255 7.7688555 -23.378448 6.5633047 40.12171 -197.83255 0 801400 -197.83277 -197.83277 -0.40487263 -0.93844294 -0.70596367 0.42978871 -197.83277 0 801500 -197.83278 -197.83278 0.31601912 0.20450863 0.45771694 0.28583181 -197.83278 0 801600 -197.83278 -197.83278 0.042387531 -0.034014385 -0.0035920004 0.16476898 -197.83278 0 801700 -197.83278 -197.83278 -0.044642165 -0.0013638849 -0.037500185 -0.095062426 -197.83278 0 801800 -197.83278 -197.83278 -0.085787359 -0.039705708 -0.03461342 -0.18304295 -197.83278 0 801900 -197.83278 -197.83278 -0.061007026 -0.037688315 -0.042992336 -0.10234043 -197.83278 0 802000 -197.83278 -197.83278 -0.031338302 -0.062495523 -0.057716534 0.026197151 -197.83278 0 802100 -197.83278 -197.83278 -0.064936552 -0.090036749 -0.088518106 -0.016254801 -197.83278 0 802200 -197.83278 -197.83278 0.035139293 0.046786755 -0.028730112 0.087361237 -197.83278 0 802300 -197.83278 -197.83278 -0.0025621403 -0.00035830258 -0.00415565 -0.0031724684 -197.83278 0 802400 -197.83278 -197.83278 -0.0016558113 -0.00010948962 -0.0010187438 -0.0038392006 -197.83278 0 802500 -197.83278 -197.83278 -0.011101146 0.0092503569 -0.013726018 -0.028827777 -197.83278 0 802600 -197.83278 -197.83278 2.6629614e-06 2.4587e-06 3.0491155e-06 2.4810687e-06 -197.83278 0 802700 -197.83278 -197.83278 6.1717749e-07 6.20821e-07 3.0599236e-07 9.247191e-07 -197.83278 0 802783 -197.83278 -197.83278 -4.1661501e-09 -3.4493787e-09 -3.8009135e-09 -5.2481581e-09 -197.83278 0 Loop time of 49.5735 on 1 procs for 1482 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 = -197.832550862 -197.832778075 -197.832778075 Force two-norm initial, final = 0.193785 3.30498e-11 Force max component initial, final = 0.163654 2.14057e-11 Final line search alpha, max atom move = 1 2.14057e-11 Iterations, force evaluations = 1482 2962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.764 | 45.764 | 45.764 | 0.0 | 92.31 Neigh | 0.78845 | 0.78845 | 0.78845 | 0.0 | 1.59 Comm | 0.86752 | 0.86752 | 0.86752 | 0.0 | 1.75 Output | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.00 Modify | 0.0039048 | 0.0039048 | 0.0039048 | 0.0 | 0.01 Other | | 2.149 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 802783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802783 -197.82235 -197.82235 3.5262588 -12.629714 3.0920108 20.11648 -197.82235 0 802800 -197.8224 -197.8224 2.6012841 3.7179591 -0.39906199 4.4849552 -197.8224 0 802900 -197.82241 -197.82241 0.39359205 0.48786156 0.92769884 -0.23478425 -197.82241 0 803000 -197.82241 -197.82241 0.023600663 0.028645398 -0.11759706 0.15975365 -197.82241 0 803100 -197.82241 -197.82241 -0.069533401 -0.12493549 -0.14401881 0.060354104 -197.82241 0 803200 -197.82241 -197.82241 -0.041782311 -0.02152435 -0.024514566 -0.079308018 -197.82241 0 803300 -197.82241 -197.82241 -0.067835457 -0.036625187 -0.041218709 -0.12566247 -197.82241 0 803400 -197.82241 -197.82241 -0.03656507 -0.033717065 -0.034205719 -0.041772426 -197.82241 0 803500 -197.82241 -197.82241 -0.020520908 -0.022014836 -0.037101004 -0.0024468848 -197.82241 0 803600 -197.82241 -197.82241 0.0017439562 -0.014705163 -0.0023400791 0.02227711 -197.82241 0 803700 -197.82241 -197.82241 0.011356593 -0.0062733777 0.018385285 0.021957871 -197.82241 0 803800 -197.82241 -197.82241 -0.0011899008 -0.0013998346 -0.0017784534 -0.0003914145 -197.82241 0 803900 -197.82241 -197.82241 -3.5473575e-05 -4.5950254e-05 -3.2839889e-05 -2.7630582e-05 -197.82241 0 804000 -197.82241 -197.82241 6.4778685e-08 1.505947e-07 1.5033648e-07 -1.0659512e-07 -197.82241 0 804100 -197.82241 -197.82241 -5.2651985e-09 1.0968345e-09 -8.4253477e-09 -8.4670821e-09 -197.82241 0 804186 -197.82241 -197.82241 -8.3722922e-10 -1.8720133e-10 -9.6571654e-10 -1.3587698e-09 -197.82241 0 Loop time of 46.4667 on 1 procs for 1403 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 = -197.822349739 -197.822410943 -197.822410943 Force two-norm initial, final = 0.0990327 9.4029e-12 Force max component initial, final = 0.0820604 5.54261e-12 Final line search alpha, max atom move = 1 5.54261e-12 Iterations, force evaluations = 1403 2805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.675 | 43.675 | 43.675 | 0.0 | 93.99 Neigh | 0.31381 | 0.31381 | 0.31381 | 0.0 | 0.68 Comm | 0.7433 | 0.7433 | 0.7433 | 0.0 | 1.60 Output | 0.020928 | 0.020928 | 0.020928 | 0.0 | 0.05 Modify | 0.025248 | 0.025248 | 0.025248 | 0.0 | 0.05 Other | | 1.688 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804186 -197.82254 -197.82254 0.6702804 0.14340239 0.73041947 1.1370193 -197.82254 0 804200 -197.82254 -197.82254 -0.022101012 -0.10626501 0.17170523 -0.13174325 -197.82254 0 804300 -197.82254 -197.82254 -0.050362753 -0.094376493 -0.060968075 0.004256309 -197.82254 0 804400 -197.82254 -197.82254 -0.064897618 -0.1416912 -0.11655983 0.063558181 -197.82254 0 804500 -197.82254 -197.82254 -0.051204121 -0.10842726 -0.1226838 0.077498693 -197.82254 0 804600 -197.82254 -197.82254 -0.075451682 -0.021730742 -0.066026236 -0.13859807 -197.82254 0 804700 -197.82254 -197.82254 0.090605671 0.17295105 0.10276612 -0.0039001579 -197.82254 0 804800 -197.82254 -197.82254 0.011554389 -0.0029594475 0.017292266 0.02033035 -197.82254 0 804900 -197.82254 -197.82254 1.4702213e-05 -0.00099176394 0.0010020147 3.3855851e-05 -197.82254 0 804932 -197.82254 -197.82254 -9.5628321e-05 -0.00010201691 -9.6680601e-05 -8.8187455e-05 -197.82254 0 Loop time of 24.8001 on 1 procs for 746 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 = -197.822537343 -197.822541021 -197.822541021 Force two-norm initial, final = 0.0069554 7.23334e-07 Force max component initial, final = 0.00463837 4.16172e-07 Final line search alpha, max atom move = 1 4.16172e-07 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.24 | 23.24 | 23.24 | 0.0 | 93.71 Neigh | 0.0028181 | 0.0028181 | 0.0028181 | 0.0 | 0.01 Comm | 0.35123 | 0.35123 | 0.35123 | 0.0 | 1.42 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.043264 | 0.043264 | 0.043264 | 0.0 | 0.17 Other | | 1.163 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804932 -197.83309 -197.83309 -4.4226157 11.279146 -3.5233484 -21.023645 -197.83309 0 805000 -197.83315 -197.83315 0.56523228 -0.052140325 0.45650746 1.2913297 -197.83315 0 805100 -197.83315 -197.83315 0.067303311 -0.01387809 -0.56244104 0.77822907 -197.83315 0 805200 -197.83315 -197.83315 0.55493638 0.67254464 0.64948056 0.34278395 -197.83315 0 805300 -197.83316 -197.83316 -0.074840483 -0.19362193 -0.20021177 0.16931225 -197.83316 0 805400 -197.83316 -197.83316 -0.070905335 -0.12228067 -0.099463164 0.0090278348 -197.83316 0 805500 -197.83316 -197.83316 -0.055027151 -0.10275392 -0.10354789 0.04122036 -197.83316 0 805600 -197.83316 -197.83316 -0.054577552 -0.1072548 -0.10356219 0.047084335 -197.83316 0 805700 -197.83316 -197.83316 -0.042484012 -0.087304886 -0.081433026 0.041285876 -197.83316 0 805800 -197.83316 -197.83316 -0.035471305 -0.078521052 -0.071483073 0.04359021 -197.83316 0 805900 -197.83316 -197.83316 -0.027624544 -0.064453133 -0.059061091 0.040640593 -197.83316 0 806000 -197.83316 -197.83316 0.02944239 0.040435917 0.039713372 0.0081778801 -197.83316 0 806100 -197.83316 -197.83316 0.016959829 0.037045595 0.03546812 -0.021634226 -197.83316 0 806200 -197.83316 -197.83316 0.006196474 0.010990829 0.011411141 -0.0038125474 -197.83316 0 806300 -197.83316 -197.83316 0.0014287273 0.0032436959 0.003332324 -0.0022898379 -197.83316 0 806400 -197.83316 -197.83316 0.00096487052 -0.00029057816 0.0012297006 0.0019554891 -197.83316 0 806414 -197.83316 -197.83316 -1.3366101e-06 -1.379227e-06 3.6476516e-06 -6.278255e-06 -197.83316 0 Loop time of 48.1782 on 1 procs for 1482 steps with 116 atoms 97.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.833091892 -197.833155625 -197.833155625 Force two-norm initial, final = 0.0996906 9.58036e-07 Force max component initial, final = 0.0857646 2.22903e-07 Final line search alpha, max atom move = 0.5 1.11452e-07 Iterations, force evaluations = 1482 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.038 | 45.038 | 45.038 | 0.0 | 93.48 Neigh | 0.39381 | 0.39381 | 0.39381 | 0.0 | 0.82 Comm | 0.7502 | 0.7502 | 0.7502 | 0.0 | 1.56 Output | 0.00073242 | 0.00073242 | 0.00073242 | 0.0 | 0.00 Modify | 0.024074 | 0.024074 | 0.024074 | 0.0 | 0.05 Other | | 1.971 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 806414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806414 -197.85363 -197.85363 -5.5301166 24.699487 -3.9734281 -37.316409 -197.85363 0 806500 -197.85383 -197.85383 2.3086656 1.9920783 2.434084 2.4998344 -197.85383 0 806600 -197.85384 -197.85384 0.084548595 1.274773 -1.8441303 0.82300309 -197.85384 0 806700 -197.85384 -197.85384 0.0087925958 -0.075092328 0.013835805 0.08763431 -197.85384 0 806800 -197.85384 -197.85384 -0.015270998 0.14548581 0.19778907 -0.38908787 -197.85384 0 806900 -197.85384 -197.85384 0.080500344 0.13861124 0.12444567 -0.021555874 -197.85384 0 807000 -197.85384 -197.85384 0.061122211 0.11499189 0.10226504 -0.0338903 -197.85384 0 807100 -197.85384 -197.85384 0.041656143 0.07887198 0.078124232 -0.032027784 -197.85384 0 807200 -197.85384 -197.85384 0.02456163 0.047786727 0.035461789 -0.0095636266 -197.85384 0 807300 -197.85384 -197.85384 -0.044102765 -0.053995894 -0.058956822 -0.019355579 -197.85384 0 807400 -197.85384 -197.85384 -0.053137169 -0.078747146 -0.073400808 -0.0072635544 -197.85384 0 807500 -197.85384 -197.85384 0.057557429 0.012531854 0.078857112 0.081283321 -197.85384 0 807600 -197.85384 -197.85384 -0.0031844916 -0.0044275514 -0.0041637348 -0.0009621886 -197.85384 0 807700 -197.85384 -197.85384 0.0025187806 0.0005269443 0.00097385018 0.0060555473 -197.85384 0 807800 -197.85384 -197.85384 -0.00019232078 -0.00026688616 -0.00015876785 -0.00015130834 -197.85384 0 807835 -197.85384 -197.85384 -9.6219301e-07 -9.8666082e-07 -8.4945738e-07 -1.0504608e-06 -197.85384 0 Loop time of 45.7083 on 1 procs for 1421 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 = -197.85362844 -197.853841973 -197.853841973 Force two-norm initial, final = 0.185709 1.09035e-07 Force max component initial, final = 0.152221 2.29488e-08 Final line search alpha, max atom move = 0.5 1.14744e-08 Iterations, force evaluations = 1421 2840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.797 | 41.797 | 41.797 | 0.0 | 91.44 Neigh | 1.1462 | 1.1462 | 1.1462 | 0.0 | 2.51 Comm | 0.61584 | 0.61584 | 0.61584 | 0.0 | 1.35 Output | 0.021045 | 0.021045 | 0.021045 | 0.0 | 0.05 Modify | 0.024317 | 0.024317 | 0.024317 | 0.0 | 0.05 Other | | 2.104 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 140 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 : 807835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807835 -197.88328 -197.88328 -10.33081 34.212977 -8.6397565 -56.56565 -197.88328 0 807900 -197.8837 -197.8837 -1.3218654 -4.2353877 -0.029020882 0.2988125 -197.8837 0 808000 -197.88373 -197.88373 0.87913592 2.2483419 1.2343211 -0.84525523 -197.88373 0 808100 -197.88374 -197.88374 0.17981272 0.23164019 0.024165209 0.28363278 -197.88374 0 808200 -197.88374 -197.88374 0.38497513 0.45585165 0.33627183 0.36280191 -197.88374 0 808300 -197.88374 -197.88374 -0.074638945 -0.13544791 -0.10961162 0.021142693 -197.88374 0 808400 -197.88374 -197.88374 0.15851314 0.019714843 0.27198545 0.18383912 -197.88374 0 808500 -197.88374 -197.88374 0.058540894 0.099583733 0.097022161 -0.020983212 -197.88374 0 808600 -197.88374 -197.88374 -0.070802065 -0.038329907 -0.0095922239 -0.16448406 -197.88374 0 808700 -197.88374 -197.88374 -0.013504287 -0.0056849391 -0.0036422119 -0.031185711 -197.88374 0 808800 -197.88374 -197.88374 -0.00031540599 0.0017404033 0.00092543805 -0.0036120593 -197.88374 0 808900 -197.88374 -197.88374 -3.9346128e-05 -9.0680426e-06 -4.2780987e-05 -6.6189355e-05 -197.88374 0 808910 -197.88374 -197.88374 8.8371367e-06 -1.7510024e-05 4.9348843e-05 -5.3274088e-06 -197.88374 0 Loop time of 35.5404 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.883280946 -197.883742125 -197.883742125 Force two-norm initial, final = 0.275381 1.64723e-06 Force max component initial, final = 0.23073 3.40462e-07 Final line search alpha, max atom move = 0.5 1.70231e-07 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.008 | 31.008 | 31.008 | 0.0 | 87.25 Neigh | 2.2242 | 2.2242 | 2.2242 | 0.0 | 6.26 Comm | 0.77613 | 0.77613 | 0.77613 | 0.0 | 2.18 Output | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.00 Modify | 0.023119 | 0.023119 | 0.023119 | 0.0 | 0.07 Other | | 1.509 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 223 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 808910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808910 -197.92076 -197.92076 -13.338251 43.737719 -12.680204 -71.072267 -197.92076 0 809000 -197.92147 -197.92147 1.0997344 2.8185111 0.90257042 -0.42187832 -197.92147 0 809100 -197.9215 -197.9215 0.10187319 -0.88862668 0.47692811 0.71731813 -197.9215 0 809200 -197.9215 -197.9215 0.46278683 0.49852585 0.4456888 0.44414583 -197.9215 0 809300 -197.92151 -197.92151 0.14095772 0.15842065 0.10905692 0.15539559 -197.92151 0 809400 -197.92151 -197.92151 -0.073982434 -0.11636353 -0.11944494 0.013861162 -197.92151 0 809500 -197.92151 -197.92151 -0.0066410099 -0.052688884 -0.037122543 0.069888397 -197.92151 0 809600 -197.92151 -197.92151 0.033757251 0.056918661 0.039861548 0.0044915423 -197.92151 0 809700 -197.92151 -197.92151 -0.0018415987 0.008704804 -0.011663203 -0.0025663973 -197.92151 0 809800 -197.92151 -197.92151 -0.00022156627 -0.0017235362 0.00099184378 6.6993607e-05 -197.92151 0 809833 -197.92151 -197.92151 -0.0015460788 0.0024251976 0.0030363594 -0.010099793 -197.92151 0 Loop time of 30.0965 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.920763886 -197.921505184 -197.921505184 Force two-norm initial, final = 0.348567 4.47269e-05 Force max component initial, final = 0.289872 4.11973e-05 Final line search alpha, max atom move = 1 4.11973e-05 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.081 | 27.081 | 27.081 | 0.0 | 89.98 Neigh | 1.54 | 1.54 | 1.54 | 0.0 | 5.12 Comm | 0.52441 | 0.52441 | 0.52441 | 0.0 | 1.74 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.022723 | 0.022723 | 0.022723 | 0.0 | 0.08 Other | | 0.9278 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 146 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809833 -197.96425 -197.96425 -14.395551 51.030173 -13.824789 -80.392037 -197.96425 0 809900 -197.96517 -197.96517 -2.4034387 -4.112354 5.4330015 -8.5309636 -197.96517 0 810000 -197.96522 -197.96522 0.75606447 -0.61802152 1.9073595 0.97885543 -197.96522 0 810100 -197.96524 -197.96524 0.99745459 2.0041319 0.69232494 0.29590696 -197.96524 0 810200 -197.96524 -197.96524 -0.034829577 0.02337279 0.013691713 -0.14155323 -197.96524 0 810300 -197.96524 -197.96524 -0.12660733 -0.031588661 -0.032619556 -0.31561379 -197.96524 0 810400 -197.96524 -197.96524 -0.16664957 -0.081384736 -0.073556283 -0.3450077 -197.96524 0 810500 -197.96524 -197.96524 -0.094271191 -0.0358602 -0.056273744 -0.19067963 -197.96524 0 810600 -197.96524 -197.96524 0.078609917 0.10073953 0.034513298 0.10057692 -197.96524 0 810700 -197.96524 -197.96524 0.054771228 0.029424183 0.044375315 0.090514185 -197.96524 0 810739 -197.96524 -197.96524 0.0031073751 0.0039156734 0.0036682839 0.0017381681 -197.96524 0 Loop time of 30.0726 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.964245215 -197.965239899 -197.965239899 Force two-norm initial, final = 0.397382 3.29047e-05 Force max component initial, final = 0.327838 1.59613e-05 Final line search alpha, max atom move = 1 1.59613e-05 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.815 | 26.815 | 26.815 | 0.0 | 89.17 Neigh | 1.4546 | 1.4546 | 1.4546 | 0.0 | 4.84 Comm | 0.60583 | 0.60583 | 0.60583 | 0.0 | 2.01 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.022745 | 0.022745 | 0.022745 | 0.0 | 0.08 Other | | 1.174 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 202 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 810739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810739 -198.01146 -198.01146 -16.244662 53.930329 -15.779552 -86.884764 -198.01146 0 810800 -198.01255 -198.01255 2.1760194 1.6976457 1.0183923 3.8120201 -198.01255 0 810900 -198.0126 -198.0126 -0.67309789 -0.47596488 -0.65466763 -0.88866115 -198.0126 0 811000 -198.01262 -198.01262 -0.20629545 0.30014177 -0.37018612 -0.54884199 -198.01262 0 811100 -198.01262 -198.01262 0.083636392 0.081929547 0.0020971999 0.16688243 -198.01262 0 811200 -198.01262 -198.01262 0.13902319 0.064255196 0.070391158 0.28242322 -198.01262 0 811300 -198.01262 -198.01262 0.14930642 0.071588587 0.083477728 0.29285293 -198.01262 0 811400 -198.01262 -198.01262 -0.23050287 -0.28932197 -0.31567709 -0.086509543 -198.01262 0 811500 -198.01262 -198.01262 -0.10018234 -0.12285979 -0.050054951 -0.12763227 -198.01262 0 811600 -198.01262 -198.01262 0.014175198 0.016530227 0.017133766 0.0088616003 -198.01262 0 811700 -198.01262 -198.01262 0.0019640009 0.0012863425 -0.00052642428 0.0051320846 -198.01262 0 811800 -198.01262 -198.01262 -0.034154316 -0.03190131 -0.032199163 -0.038362476 -198.01262 0 811900 -198.01262 -198.01262 -0.05469515 -0.086119053 -0.092095136 0.01412874 -198.01262 0 812000 -198.01262 -198.01262 0.0021730049 0.0050362997 0.0032094393 -0.0017267243 -198.01262 0 812100 -198.01262 -198.01262 0.0079400198 0.0022999919 0.002658215 0.018861853 -198.01262 0 812200 -198.01262 -198.01262 0.0083902037 0.022219232 0.019946294 -0.016994915 -198.01262 0 812300 -198.01262 -198.01262 0.0095020354 0.0041856927 0.0049758909 0.019344523 -198.01262 0 812400 -198.01262 -198.01262 0.0094284408 0.0048182766 0.0053259984 0.018141047 -198.01262 0 812500 -198.01262 -198.01262 0.003424565 0.0037641315 0.0041650406 0.0023445229 -198.01262 0 812600 -198.01262 -198.01262 0.0013164961 0.0021115451 0.0004787438 0.0013591995 -198.01262 0 812700 -198.01262 -198.01262 0.00031473781 -0.0020419789 0.0043549206 -0.0013687284 -198.01262 0 812702 -198.01262 -198.01262 0.00031606189 0.00025964673 0.00026120035 0.0004273386 -198.01262 0 Loop time of 62.9994 on 1 procs for 1963 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.011456615 -198.012624678 -198.012624678 Force two-norm initial, final = 0.427305 3.42294e-06 Force max component initial, final = 0.354259 1.74269e-06 Final line search alpha, max atom move = 0.5 8.71344e-07 Iterations, force evaluations = 1963 3925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.586 | 57.586 | 57.586 | 0.0 | 91.41 Neigh | 1.711 | 1.711 | 1.711 | 0.0 | 2.72 Comm | 0.91062 | 0.91062 | 0.91062 | 0.0 | 1.45 Output | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.00 Modify | 0.045317 | 0.045317 | 0.045317 | 0.0 | 0.07 Other | | 2.746 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 222 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 812702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812702 -198.05936 -198.05936 -15.55952 55.309067 -16.430534 -85.557095 -198.05936 0 812800 -198.06048 -198.06048 3.5152743 6.1892365 -0.30526774 4.6618542 -198.06048 0 812900 -198.06054 -198.06054 2.8515091 5.6335302 1.6782294 1.2427677 -198.06054 0 813000 -198.06057 -198.06057 -0.070971097 -0.084888326 -0.084833381 -0.043191583 -198.06057 0 813100 -198.06057 -198.06057 -0.046168432 0.030481587 -0.031087378 -0.13789951 -198.06057 0 813200 -198.06057 -198.06057 -0.17095602 -0.099774239 -0.09056373 -0.3225301 -198.06057 0 813300 -198.06057 -198.06057 -0.039558873 0.11205588 0.17933083 -0.41006333 -198.06057 0 813400 -198.06057 -198.06057 -0.14071652 -0.078390643 -0.08127927 -0.26247964 -198.06057 0 813500 -198.06057 -198.06057 0.039597951 0.025458765 0.02631502 0.067020069 -198.06057 0 813600 -198.06057 -198.06057 0.101879 0.079877704 0.23030749 -0.0045481939 -198.06057 0 813700 -198.06057 -198.06057 -0.00017190902 0.00094989665 -0.0020669613 0.00060133762 -198.06057 0 813789 -198.06057 -198.06057 -1.5668237e-05 -0.0001344233 0.00010856254 -2.1143957e-05 -198.06057 0 Loop time of 35.9399 on 1 procs for 1087 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.059356691 -198.060570967 -198.060570967 Force two-norm initial, final = 0.426225 1.59864e-06 Force max component initial, final = 0.348792 5.47741e-07 Final line search alpha, max atom move = 0.5 2.7387e-07 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.386 | 32.386 | 32.386 | 0.0 | 90.11 Neigh | 1.7695 | 1.7695 | 1.7695 | 0.0 | 4.92 Comm | 0.52129 | 0.52129 | 0.52129 | 0.0 | 1.45 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.0025148 | 0.0025148 | 0.0025148 | 0.0 | 0.01 Other | | 1.26 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 248 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813789 -198.10438 -198.10438 -13.715188 53.695903 -15.423725 -79.41774 -198.10438 0 813800 -198.10519 -198.10519 -3.4899497 -2.6873816 -8.1822556 0.39978815 -198.10519 0 813900 -198.1054 -198.1054 1.2585469 3.2839729 -0.13558365 0.62725146 -198.1054 0 814000 -198.10543 -198.10543 -0.3984924 0.76573432 -2.3542223 0.39301079 -198.10543 0 814100 -198.10543 -198.10543 0.1406486 0.17306351 0.20482805 0.044054228 -198.10543 0 814200 -198.10543 -198.10543 0.60667666 0.44897779 0.46404525 0.90700695 -198.10543 0 814300 -198.10543 -198.10543 -0.11378359 -0.17730533 -0.12381283 -0.040232617 -198.10543 0 814400 -198.10543 -198.10543 -0.079999671 -0.16061195 -0.18255559 0.10316854 -198.10543 0 814500 -198.10543 -198.10543 0.039219241 0.041010064 0.027542421 0.049105237 -198.10543 0 814600 -198.10543 -198.10543 -0.15459065 -0.22486428 -0.21046045 -0.028447216 -198.10543 0 814700 -198.10544 -198.10544 0.017904888 0.2004912 0.11692143 -0.26369796 -198.10544 0 814800 -198.10544 -198.10544 0.00060511037 0.0007279971 0.0010628344 2.4499559e-05 -198.10544 0 814900 -198.10544 -198.10544 3.868592e-05 4.5132188e-05 5.2506762e-05 1.841881e-05 -198.10544 0 815000 -198.10544 -198.10544 -1.2224686e-06 -2.0559077e-06 -2.1173804e-06 5.0588224e-07 -198.10544 0 815100 -198.10544 -198.10544 2.4506635e-08 9.2598714e-08 5.9058264e-08 -7.8137071e-08 -198.10544 0 815200 -198.10544 -198.10544 1.2390801e-09 4.0346603e-09 9.3896074e-12 -3.2680962e-10 -198.10544 0 815300 -198.10544 -198.10544 -4.6322009e-10 3.7323972e-10 -5.4433684e-10 -1.2185631e-09 -198.10544 0 815400 -198.10544 -198.10544 -8.724487e-10 3.5642112e-10 -1.3499046e-09 -1.6238626e-09 -198.10544 0 815496 -198.10544 -198.10544 8.3094469e-11 4.5562608e-10 -6.807601e-10 4.7441743e-10 -198.10544 0 Loop time of 54.741 on 1 procs for 1707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.104382197 -198.105435049 -198.105435049 Force two-norm initial, final = 0.400914 3.91736e-12 Force max component initial, final = 0.323712 2.77487e-12 Final line search alpha, max atom move = 1 2.77487e-12 Iterations, force evaluations = 1707 3413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.631 | 49.631 | 49.631 | 0.0 | 90.66 Neigh | 1.9073 | 1.9073 | 1.9073 | 0.0 | 3.48 Comm | 0.78657 | 0.78657 | 0.78657 | 0.0 | 1.44 Output | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.00 Modify | 0.044615 | 0.044615 | 0.044615 | 0.0 | 0.08 Other | | 2.371 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 204 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815496 -198.14253 -198.14253 -12.159282 45.851426 -14.552284 -67.776987 -198.14253 0 815500 -198.14301 -198.14301 20.038776 6.2245931 31.130652 22.761083 -198.14301 0 815600 -198.14329 -198.14329 1.6732467 -3.6745306 1.67191 7.0223607 -198.14329 0 815700 -198.1433 -198.1433 -1.5731889 -1.9537256 -2.0467967 -0.71904442 -198.1433 0 815800 -198.14331 -198.14331 -0.094761639 -0.22147522 -0.19790983 0.13510013 -198.14331 0 815900 -198.14331 -198.14331 -0.11404623 -0.16352838 -0.23843413 0.059823813 -198.14331 0 816000 -198.14331 -198.14331 -0.10808212 -0.22363255 -0.18097709 0.080363268 -198.14331 0 816100 -198.14331 -198.14331 -0.088598651 -0.16279057 -0.18502667 0.082021287 -198.14331 0 816200 -198.14331 -198.14331 -0.005813843 -0.0068655373 -0.0070660513 -0.0035099405 -198.14331 0 816300 -198.14331 -198.14331 -0.030634285 -0.021197823 -0.021334542 -0.049370489 -198.14331 0 816400 -198.14331 -198.14331 0.038622509 0.049432385 0.0091571711 0.057277972 -198.14331 0 816500 -198.14331 -198.14331 0.0041881853 0.010826504 -0.00393841 0.0056764619 -198.14331 0 816600 -198.14331 -198.14331 -0.00045212581 -0.00027711041 -0.0014100444 0.00033077741 -198.14331 0 816700 -198.14331 -198.14331 -2.5896682e-06 -2.550439e-06 -3.6992729e-06 -1.5192927e-06 -198.14331 0 816800 -198.14331 -198.14331 -2.4706711e-08 -7.9245869e-08 8.7181497e-08 -8.2055762e-08 -198.14331 0 816900 -198.14331 -198.14331 -3.9566674e-10 -6.2186974e-10 -7.2340271e-10 1.5827224e-10 -198.14331 0 816935 -198.14331 -198.14331 1.0009224e-10 -4.2909985e-11 3.4443886e-10 -1.2521484e-12 -198.14331 0 Loop time of 46.0454 on 1 procs for 1439 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.142533743 -198.143308909 -198.143308909 Force two-norm initial, final = 0.343051 2.81876e-12 Force max component initial, final = 0.276227 1.4038e-12 Final line search alpha, max atom move = 1 1.4038e-12 Iterations, force evaluations = 1439 2878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.143 | 42.143 | 42.143 | 0.0 | 91.52 Neigh | 1.1561 | 1.1561 | 1.1561 | 0.0 | 2.51 Comm | 0.66726 | 0.66726 | 0.66726 | 0.0 | 1.45 Output | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.00 Modify | 0.044661 | 0.044661 | 0.044661 | 0.0 | 0.10 Other | | 2.034 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 156 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 : 816935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816935 -198.17002 -198.17002 -9.191741 35.217166 -11.967497 -50.824892 -198.17002 0 817000 -198.17042 -198.17042 0.77686607 1.0748133 -0.4042153 1.6600002 -198.17042 0 817100 -198.17044 -198.17044 0.089715966 -0.61643303 0.60407501 0.28150592 -198.17044 0 817200 -198.17045 -198.17045 -0.17424584 -0.30499962 -0.36651075 0.14877285 -198.17045 0 817300 -198.17045 -198.17045 0.011611736 -0.013294099 -0.0039343527 0.05206366 -198.17045 0 817400 -198.17045 -198.17045 -0.12142489 -0.1660494 -0.31235061 0.11412536 -198.17045 0 817500 -198.17045 -198.17045 0.013529034 0.036404579 -0.0079321838 0.012114708 -198.17045 0 817578 -198.17045 -198.17045 0.0020414766 0.0073111713 1.9349431e-05 -0.0012060908 -198.17045 0 Loop time of 20.9361 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 = -198.170021169 -198.170447284 -198.170447284 Force two-norm initial, final = 0.25966 3.0895e-05 Force max component initial, final = 0.207113 2.97844e-05 Final line search alpha, max atom move = 1 2.97844e-05 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.892 | 18.892 | 18.892 | 0.0 | 90.24 Neigh | 0.95226 | 0.95226 | 0.95226 | 0.0 | 4.55 Comm | 0.36236 | 0.36236 | 0.36236 | 0.0 | 1.73 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.00 Modify | 0.0018797 | 0.0018797 | 0.0018797 | 0.0 | 0.01 Other | | 0.7276 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 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 : 817578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817578 -198.18364 -198.18364 -3.2115953 21.607784 -8.9744655 -22.268105 -198.18364 0 817600 -198.18373 -198.18373 -1.3206302 -1.4439531 -1.5000627 -1.0178748 -198.18373 0 817700 -198.18374 -198.18374 -0.8946174 -1.4622492 -1.0695148 -0.15208825 -198.18374 0 817800 -198.18374 -198.18374 -0.560342 -1.0777245 -1.2427181 0.63941657 -198.18374 0 817900 -198.18374 -198.18374 -0.1482292 -0.3140944 -0.29300334 0.16241013 -198.18374 0 818000 -198.18374 -198.18374 -0.019106172 -0.0008441362 -0.0977768 0.041302421 -198.18374 0 818100 -198.18374 -198.18374 0.041917985 0.06256257 0.03566948 0.027521907 -198.18374 0 818200 -198.18374 -198.18374 0.004535516 0.0072386316 0.0028817908 0.0034861257 -198.18374 0 818300 -198.18374 -198.18374 0.011324837 0.012317028 0.0087437711 0.012913713 -198.18374 0 818400 -198.18374 -198.18374 1.9313874e-05 1.9337637e-05 2.0462025e-05 1.814196e-05 -198.18374 0 818500 -198.18374 -198.18374 1.6683416e-06 1.5504229e-06 1.9730232e-06 1.4815787e-06 -198.18374 0 818600 -198.18374 -198.18374 5.1622987e-09 1.5143285e-09 1.0826211e-08 3.1463568e-09 -198.18374 0 818618 -198.18374 -198.18374 4.6482879e-09 -1.5487996e-09 1.5899439e-09 1.3903719e-08 -198.18374 0 Loop time of 32.6247 on 1 procs for 1040 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.183636771 -198.183742958 -198.183742958 Force two-norm initial, final = 0.133161 6.05224e-11 Force max component initial, final = 0.0907435 5.66617e-11 Final line search alpha, max atom move = 1 5.66617e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.445 | 30.445 | 30.445 | 0.0 | 93.32 Neigh | 0.39961 | 0.39961 | 0.39961 | 0.0 | 1.22 Comm | 0.43813 | 0.43813 | 0.43813 | 0.0 | 1.34 Output | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.00 Modify | 0.0029366 | 0.0029366 | 0.0029366 | 0.0 | 0.01 Other | | 1.339 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818618 -198.18146 -198.18146 0.54699182 4.8207843 -5.209116 2.0293072 -198.18146 0 818700 -198.18147 -198.18147 -0.22496678 -0.025361929 -0.085675167 -0.56386325 -198.18147 0 818800 -198.18147 -198.18147 -0.18415809 -0.10560141 -0.085162468 -0.36171039 -198.18147 0 818900 -198.18147 -198.18147 0.045815112 0.059916112 0.055954704 0.021574521 -198.18147 0 819000 -198.18147 -198.18147 0.091354929 0.05678492 0.13302503 0.084254833 -198.18147 0 819100 -198.18147 -198.18147 -0.039395659 0.050893612 -0.15633477 -0.012745819 -198.18147 0 819200 -198.18147 -198.18147 0.17868354 0.18753603 0.16218278 0.18633181 -198.18147 0 819300 -198.18147 -198.18147 -0.020624926 0.0053968385 -0.0040169552 -0.063254661 -198.18147 0 819323 -198.18147 -198.18147 8.9919384e-06 5.9554637e-05 9.7587132e-05 -0.00013016595 -198.18147 0 Loop time of 21.9348 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.181461543 -198.181473215 -198.181473215 Force two-norm initial, final = 0.0309092 3.81348e-06 Force max component initial, final = 0.0212267 1.07086e-06 Final line search alpha, max atom move = 1 1.07086e-06 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.535 | 20.535 | 20.535 | 0.0 | 93.62 Neigh | 0.17591 | 0.17591 | 0.17591 | 0.0 | 0.80 Comm | 0.40913 | 0.40913 | 0.40913 | 0.0 | 1.87 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0020759 | 0.0020759 | 0.0020759 | 0.0 | 0.01 Other | | 0.812 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 819323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819323 -198.16345 -198.16345 5.1218695 -14.065342 -2.3257528 31.756703 -198.16345 0 819400 -198.16362 -198.16362 0.62653983 0.48980595 0.67930754 0.71050599 -198.16362 0 819500 -198.16362 -198.16362 -0.41234492 -0.68374233 -0.79987787 0.24658543 -198.16362 0 819600 -198.16362 -198.16362 -0.17718515 -0.38948807 -0.35552963 0.21346224 -198.16362 0 819700 -198.16362 -198.16362 -0.35116943 -0.57748502 -0.15146303 -0.32456024 -198.16362 0 819800 -198.16362 -198.16362 -0.063881772 -0.12065717 -0.047446187 -0.023541957 -198.16362 0 819900 -198.16362 -198.16362 0.03562781 0.053202571 0.017690054 0.035990803 -198.16362 0 820000 -198.16362 -198.16362 -0.00015029143 -0.00038327277 -0.00014400462 7.6403106e-05 -198.16362 0 820100 -198.16362 -198.16362 -1.7803834e-05 -1.2878732e-05 -2.3274761e-05 -1.7258009e-05 -198.16362 0 820200 -198.16362 -198.16362 -3.5165195e-06 -4.6399423e-06 -2.9918465e-06 -2.9177696e-06 -198.16362 0 820300 -198.16362 -198.16362 -1.4919639e-06 -2.9765709e-06 -6.0720345e-07 -8.9211735e-07 -198.16362 0 820400 -198.16362 -198.16362 -8.1854708e-07 -8.2864346e-07 -8.4702691e-07 -7.7997087e-07 -198.16362 0 820483 -198.16362 -198.16362 -6.3566971e-09 -8.2572316e-09 -8.6571918e-09 -2.1556678e-09 -198.16362 0 Loop time of 36.5762 on 1 procs for 1160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.163445561 -198.163621319 -198.163621319 Force two-norm initial, final = 0.144335 7.08571e-11 Force max component initial, final = 0.129407 3.52787e-11 Final line search alpha, max atom move = 1 3.52787e-11 Iterations, force evaluations = 1160 2319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.03 | 34.03 | 34.03 | 0.0 | 93.04 Neigh | 0.50111 | 0.50111 | 0.50111 | 0.0 | 1.37 Comm | 0.50717 | 0.50717 | 0.50717 | 0.0 | 1.39 Output | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.00 Modify | 0.023603 | 0.023603 | 0.023603 | 0.0 | 0.06 Other | | 1.514 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 73 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820483 -198.13116 -198.13116 11.900194 -27.407563 1.2845758 61.82357 -198.13116 0 820500 -198.1316 -198.1316 4.6661962 5.0423492 -5.6077593 14.563999 -198.1316 0 820600 -198.13172 -198.13172 0.30778705 0.78796634 0.49797813 -0.36258334 -198.13172 0 820700 -198.13173 -198.13173 0.75898347 1.081527 -0.069573962 1.2649974 -198.13173 0 820800 -198.13173 -198.13173 0.19335559 0.13445695 0.12099064 0.32461919 -198.13173 0 820900 -198.13173 -198.13173 0.084301592 0.075691577 -0.051370124 0.22858332 -198.13173 0 821000 -198.13173 -198.13173 0.039779927 0.057725204 0.081620936 -0.020006361 -198.13173 0 821100 -198.13173 -198.13173 0.0055819851 0.0056237487 0.0059223824 0.0051998242 -198.13173 0 821195 -198.13173 -198.13173 0.0089373383 0.0083037501 0.01127172 0.0072365447 -198.13173 0 Loop time of 23.3239 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 = -198.131161447 -198.131732559 -198.131732559 Force two-norm initial, final = 0.279684 6.58253e-05 Force max component initial, final = 0.251939 4.59364e-05 Final line search alpha, max atom move = 1 4.59364e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.599 | 20.599 | 20.599 | 0.0 | 88.32 Neigh | 1.2601 | 1.2601 | 1.2601 | 0.0 | 5.40 Comm | 0.40577 | 0.40577 | 0.40577 | 0.0 | 1.74 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.018318 | 0.018318 | 0.018318 | 0.0 | 0.08 Other | | 1.041 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 132 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 : 821195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821195 -198.08785 -198.08785 14.176584 -40.913112 5.6045628 77.838301 -198.08785 0 821200 -198.0884 -198.0884 31.230946 29.732583 91.234646 -27.274391 -198.0884 0 821300 -198.08881 -198.08881 -1.8958777 0.31683213 1.8665507 -7.8710158 -198.08881 0 821400 -198.08885 -198.08885 0.45761969 1.1462015 0.19355953 0.033098023 -198.08885 0 821500 -198.08885 -198.08885 -0.24015977 -0.38618103 -0.38702816 0.052729887 -198.08885 0 821600 -198.08885 -198.08885 -0.38192225 -0.690214 -0.68701838 0.23146564 -198.08885 0 821700 -198.08885 -198.08885 -0.16052689 -0.27769552 -0.27644772 0.072562586 -198.08885 0 821800 -198.08885 -198.08885 -0.14493264 -0.26313782 -0.26190987 0.090249774 -198.08885 0 821900 -198.08885 -198.08885 0.22105855 0.21511466 0.2157587 0.23230231 -198.08885 0 822000 -198.08885 -198.08885 0.099708384 0.058581654 0.059151446 0.18139205 -198.08885 0 822100 -198.08885 -198.08885 0.14495167 0.06447274 0.065586166 0.30479611 -198.08885 0 822200 -198.08885 -198.08885 0.056523435 0.03960042 0.039846715 0.090123168 -198.08885 0 822300 -198.08885 -198.08885 0.098514855 0.14617032 0.12122423 0.028150016 -198.08885 0 822400 -198.08885 -198.08885 -0.016511076 -0.024449077 -0.017724812 -0.0073593392 -198.08885 0 822500 -198.08885 -198.08885 0.0022792819 -0.0011428144 -0.0018105721 0.0097912321 -198.08885 0 822600 -198.08885 -198.08885 0.0030354995 0.0022148932 -1.2973095e-05 0.0069045784 -198.08885 0 822700 -198.08885 -198.08885 -0.0011286642 -0.0047502112 0.0020626073 -0.00069838853 -198.08885 0 822800 -198.08885 -198.08885 -0.00061368243 -0.0010273662 -0.00092974531 0.00011606421 -198.08885 0 822900 -198.08885 -198.08885 -0.00024209833 0.00064197141 0.0013525595 -0.0027208259 -198.08885 0 823000 -198.08885 -198.08885 7.0228572e-06 4.6586949e-05 -3.3347626e-05 7.8292486e-06 -198.08885 0 823100 -198.08885 -198.08885 1.0700524e-06 1.3164522e-06 1.6912087e-06 2.0249619e-07 -198.08885 0 823200 -198.08885 -198.08885 1.408683e-07 1.0004411e-07 -1.9292125e-09 3.2448999e-07 -198.08885 0 823300 -198.08885 -198.08885 -1.6376997e-06 -1.8704624e-06 -2.5562616e-06 -4.8637504e-07 -198.08885 0 823306 -198.08885 -198.08885 1.1465884e-08 -6.4859273e-07 2.4114679e-07 4.4184359e-07 -198.08885 0 Loop time of 66.9742 on 1 procs for 2111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.087852816 -198.08885152 -198.08885152 Force two-norm initial, final = 0.364729 3.40818e-09 Force max component initial, final = 0.317235 2.64436e-09 Final line search alpha, max atom move = 1 2.64436e-09 Iterations, force evaluations = 2111 4220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.937 | 61.937 | 61.937 | 0.0 | 92.48 Neigh | 1.2265 | 1.2265 | 1.2265 | 0.0 | 1.83 Comm | 0.96651 | 0.96651 | 0.96651 | 0.0 | 1.44 Output | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.00 Modify | 0.0055504 | 0.0055504 | 0.0055504 | 0.0 | 0.01 Other | | 2.838 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 164 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 : 823306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823306 -198.03743 -198.03743 16.721578 -53.041572 8.2701684 94.936138 -198.03743 0 823400 -198.03874 -198.03874 -3.3090607 0.49201468 -6.0605073 -4.3586896 -198.03874 0 823500 -198.03878 -198.03878 -0.32004498 -0.23260883 0.0031930025 -0.73071911 -198.03878 0 823600 -198.03879 -198.03879 0.44028704 0.56111249 0.27229913 0.48744949 -198.03879 0 823700 -198.03879 -198.03879 -0.095355869 -0.040354707 -0.038947036 -0.20676586 -198.03879 0 823800 -198.03879 -198.03879 -0.034075709 -0.044262218 -0.043928616 -0.014036293 -198.03879 0 823900 -198.03879 -198.03879 0.038147568 0.050844111 0.050366916 0.013231677 -198.03879 0 824000 -198.03879 -198.03879 -0.021102022 -0.059880863 -0.01129687 0.007871666 -198.03879 0 824100 -198.03879 -198.03879 6.0213295e-05 -0.00048334857 0.00030768207 0.00035630639 -198.03879 0 824164 -198.03879 -198.03879 -4.7897006e-06 -2.1253453e-06 -1.4174046e-06 -1.0826352e-05 -198.03879 0 Loop time of 28.3591 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.037426713 -198.038788091 -198.038788091 Force two-norm initial, final = 0.45077 3.33427e-07 Force max component initial, final = 0.386936 7.6383e-08 Final line search alpha, max atom move = 0.5 3.81915e-08 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.238 | 25.238 | 25.238 | 0.0 | 89.00 Neigh | 1.5738 | 1.5738 | 1.5738 | 0.0 | 5.55 Comm | 0.40143 | 0.40143 | 0.40143 | 0.0 | 1.42 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0024366 | 0.0024366 | 0.0024366 | 0.0 | 0.01 Other | | 1.143 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 178 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824164 -197.98399 -197.98399 18.41743 -55.868261 9.7746538 101.3459 -197.98399 0 824200 -197.98534 -197.98534 -3.4434917 -6.8075018 -8.4639841 4.9410108 -197.98534 0 824300 -197.98548 -197.98548 -0.21616583 -1.0811842 -0.94415665 1.3768434 -197.98548 0 824400 -197.98552 -197.98552 0.68630881 -0.089668797 1.166314 0.98228128 -197.98552 0 824500 -197.98553 -197.98553 -0.18767359 -0.32092295 -0.20549317 -0.036604648 -197.98553 0 824600 -197.98553 -197.98553 -0.07261951 -0.099494662 -0.12905355 0.010689684 -197.98553 0 824700 -197.98553 -197.98553 -0.1050601 -0.2335796 -0.19121271 0.109612 -197.98553 0 824800 -197.98553 -197.98553 -0.088738031 -0.19090556 -0.20424396 0.12893543 -197.98553 0 824900 -197.98553 -197.98553 0.35572481 0.22957437 0.2521031 0.58549696 -197.98553 0 825000 -197.98553 -197.98553 -0.037734033 0.034128139 -0.10107408 -0.046256155 -197.98553 0 825100 -197.98553 -197.98553 0.00036977541 -2.5711713e-05 0.00022408695 0.00091095098 -197.98553 0 825200 -197.98553 -197.98553 0.0025690121 0.0017784592 0.0029634853 0.0029650917 -197.98553 0 825300 -197.98553 -197.98553 0.00028788889 -0.00028869153 -0.00052143933 0.0016737975 -197.98553 0 825400 -197.98553 -197.98553 -0.00090438516 -0.001251466 -0.0013277569 -0.00013393253 -197.98553 0 825500 -197.98553 -197.98553 -1.7583709e-06 2.0219426e-05 4.4166516e-06 -2.991119e-05 -197.98553 0 825575 -197.98553 -197.98553 2.8273913e-08 -8.8007967e-07 2.4980289e-06 -1.5331275e-06 -197.98553 0 Loop time of 46.1503 on 1 procs for 1411 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.98398843 -197.98552754 -197.98552754 Force two-norm initial, final = 0.480156 1.52835e-08 Force max component initial, final = 0.413127 1.01836e-08 Final line search alpha, max atom move = 1 1.01836e-08 Iterations, force evaluations = 1411 2822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.929 | 41.929 | 41.929 | 0.0 | 90.85 Neigh | 1.9659 | 1.9659 | 1.9659 | 0.0 | 4.26 Comm | 0.6524 | 0.6524 | 0.6524 | 0.0 | 1.41 Output | 0.00064635 | 0.00064635 | 0.00064635 | 0.0 | 0.00 Modify | 0.0034282 | 0.0034282 | 0.0034282 | 0.0 | 0.01 Other | | 1.599 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 248 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825575 -197.95413 -197.95413 11.004118 -1.160843 -24.555469 58.728667 -197.95413 0 825600 -197.95456 -197.95456 -2.7567008 -3.4110465 -4.5057644 -0.35329159 -197.95456 0 825700 -197.95463 -197.95463 1.1614088 0.51442745 1.8358666 1.1339325 -197.95463 0 825800 -197.95463 -197.95463 0.54946031 0.3226122 0.82301739 0.50275134 -197.95463 0 825900 -197.95463 -197.95463 -0.16226221 -0.14664208 -0.12780803 -0.21233652 -197.95463 0 826000 -197.95463 -197.95463 -0.40190944 -0.19820583 -0.33670832 -0.67081418 -197.95463 0 826100 -197.95463 -197.95463 -0.089596501 -0.037994355 -0.034117732 -0.19667741 -197.95463 0 826200 -197.95463 -197.95463 -0.089798205 -0.041041405 -0.044280457 -0.18407275 -197.95463 0 826300 -197.95463 -197.95463 -0.052433968 -0.021222296 -0.023955054 -0.11212455 -197.95463 0 826400 -197.95463 -197.95463 -0.071109436 -0.033937902 -0.034397219 -0.14499319 -197.95463 0 826500 -197.95463 -197.95463 -0.077008033 -0.038572066 -0.041489028 -0.150963 -197.95463 0 826600 -197.95463 -197.95463 -0.044148835 -0.023517365 -0.024126636 -0.084802504 -197.95463 0 826700 -197.95463 -197.95463 0.028325332 0.015126085 0.015774357 0.054075555 -197.95463 0 826800 -197.95463 -197.95463 0.02383666 0.014202939 0.014692572 0.042614468 -197.95463 0 826900 -197.95463 -197.95463 0.021432254 0.013306725 0.0136744 0.037315636 -197.95463 0 827000 -197.95463 -197.95463 0.00019354648 -0.00076136051 4.1946214e-05 0.0013000537 -197.95463 0 827046 -197.95463 -197.95463 -2.4504747e-06 -0.00022953591 0.0001784213 4.3763184e-05 -197.95463 0 Loop time of 46.6815 on 1 procs for 1471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.954131525 -197.954632522 -197.954632522 Force two-norm initial, final = 0.263642 3.83195e-06 Force max component initial, final = 0.239447 9.35901e-07 Final line search alpha, max atom move = 0.5 4.67951e-07 Iterations, force evaluations = 1471 2942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.033 | 43.033 | 43.033 | 0.0 | 92.18 Neigh | 0.79716 | 0.79716 | 0.79716 | 0.0 | 1.71 Comm | 0.64582 | 0.64582 | 0.64582 | 0.0 | 1.38 Output | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.00 Modify | 0.044448 | 0.044448 | 0.044448 | 0.0 | 0.10 Other | | 2.16 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 94 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 : 827046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827046 -197.89713 -197.89713 18.502393 -57.165298 6.0404748 106.632 -197.89713 0 827100 -197.89867 -197.89867 6.5982588 7.0435356 -0.50820199 13.259443 -197.89867 0 827200 -197.89874 -197.89874 -3.3785556 -4.9111119 -4.6065449 -0.61801015 -197.89874 0 827300 -197.89876 -197.89876 -0.99141145 -1.7370333 -1.7536272 0.51642615 -197.89876 0 827400 -197.89877 -197.89877 -0.78217377 -0.41789978 -1.6367043 -0.29191721 -197.89877 0 827500 -197.89877 -197.89877 -0.026861133 0.024859902 0.089143309 -0.19458661 -197.89877 0 827600 -197.89877 -197.89877 -0.10958066 -0.12878932 -0.14543523 -0.054517439 -197.89877 0 827700 -197.89877 -197.89877 0.077744032 0.096178006 0.10130058 0.035753515 -197.89877 0 827800 -197.89877 -197.89877 0.070607842 0.0031964471 0.0078090247 0.20081805 -197.89877 0 827900 -197.89877 -197.89877 0.17227022 0.37013029 0.094279221 0.05240115 -197.89877 0 828000 -197.89877 -197.89877 0.13059372 0.21829314 0.22348892 -0.050000906 -197.89877 0 828100 -197.89877 -197.89877 0.0049774125 0.0154934 0.015618517 -0.01617968 -197.89877 0 828200 -197.89877 -197.89877 -0.10196778 -0.1743876 -0.17162123 0.040105482 -197.89877 0 828300 -197.89877 -197.89877 -0.065569478 -0.11872975 -0.11806053 0.040081851 -197.89877 0 828400 -197.89877 -197.89877 -0.071474742 -0.13962316 -0.130285 0.055483933 -197.89877 0 828500 -197.89877 -197.89877 -0.064672058 -0.033062719 -0.032056818 -0.12889664 -197.89877 0 828600 -197.89878 -197.89878 -0.048518781 -0.043398435 -0.045340076 -0.056817832 -197.89878 0 828700 -197.89878 -197.89878 -0.042191353 -0.033271006 -0.032856948 -0.060446105 -197.89878 0 828800 -197.89878 -197.89878 -0.004538912 -0.0057945446 -0.0054821349 -0.0023400565 -197.89878 0 828900 -197.89878 -197.89878 -0.0035584127 -0.0010697538 0.0064971057 -0.01610259 -197.89878 0 829000 -197.89878 -197.89878 -9.3496419e-06 6.2858095e-05 -9.6549359e-05 5.6423382e-06 -197.89878 0 829100 -197.89878 -197.89878 8.3337243e-06 1.2818715e-05 1.2259804e-05 -7.7346613e-08 -197.89878 0 829200 -197.89878 -197.89878 -2.1583915e-08 1.2302804e-06 -8.1561789e-07 -4.7941423e-07 -197.89878 0 829300 -197.89878 -197.89878 1.1768244e-09 3.8880395e-09 -8.9823051e-10 5.4066429e-10 -197.89878 0 829309 -197.89878 -197.89878 -2.4540713e-09 -5.9681512e-09 4.497216e-10 -1.8437842e-09 -197.89878 0 Loop time of 73.4057 on 1 procs for 2263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.897130535 -197.898775047 -197.898775047 Force two-norm initial, final = 0.501098 2.74004e-11 Force max component initial, final = 0.434781 2.43458e-11 Final line search alpha, max atom move = 1 2.43458e-11 Iterations, force evaluations = 2263 4525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.529 | 66.529 | 66.529 | 0.0 | 90.63 Neigh | 2.4393 | 2.4393 | 2.4393 | 0.0 | 3.32 Comm | 1.2858 | 1.2858 | 1.2858 | 0.0 | 1.75 Output | 0.037787 | 0.037787 | 0.037787 | 0.0 | 0.05 Modify | 0.0063388 | 0.0063388 | 0.0063388 | 0.0 | 0.01 Other | | 3.108 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 312 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829309 -197.84572 -197.84572 17.404286 -53.475208 5.7834251 99.904642 -197.84572 0 829400 -197.84706 -197.84706 -1.6777303 -0.079370845 -1.2632451 -3.690575 -197.84706 0 829500 -197.8471 -197.8471 0.64785934 0.028010823 -0.11161653 2.0271837 -197.8471 0 829600 -197.84712 -197.84712 -0.048533995 0.15997138 -0.018265865 -0.2873075 -197.84712 0 829700 -197.84712 -197.84712 0.092608917 0.1364204 -0.015894578 0.15730092 -197.84712 0 829800 -197.84712 -197.84712 -0.12742485 -0.220498 -0.19151435 0.029737799 -197.84712 0 829900 -197.84712 -197.84712 -0.12358496 -0.21800857 -0.22313158 0.070385268 -197.84712 0 830000 -197.84712 -197.84712 -0.092447928 -0.17578044 -0.17170476 0.070141413 -197.84712 0 830100 -197.84712 -197.84712 -0.067892265 -0.055227298 -0.013489442 -0.13496006 -197.84712 0 830200 -197.84712 -197.84712 -0.09649774 -0.026968628 -0.070546405 -0.19197819 -197.84712 0 830300 -197.84712 -197.84712 -0.095539919 -0.055626182 -0.051285412 -0.17970816 -197.84712 0 830400 -197.84712 -197.84712 0.0032444837 0.010542837 0.027095766 -0.027905152 -197.84712 0 830500 -197.84712 -197.84712 -0.011845609 -0.013380106 -0.012831924 -0.0093247983 -197.84712 0 830600 -197.84712 -197.84712 -0.0010224577 2.5422177e-05 0.0055192385 -0.0086120337 -197.84712 0 830700 -197.84712 -197.84712 -0.001201676 -0.0017006013 -0.001838645 -6.5781774e-05 -197.84712 0 830800 -197.84712 -197.84712 -9.2247999e-07 -8.4509277e-05 7.3558351e-05 8.1834857e-06 -197.84712 0 830900 -197.84712 -197.84712 3.3657088e-05 -1.1488171e-05 -9.2680889e-07 0.00011338625 -197.84712 0 830962 -197.84712 -197.84712 -4.7596187e-05 -6.3358285e-05 -5.6818238e-05 -2.2612036e-05 -197.84712 0 Loop time of 53.9354 on 1 procs for 1653 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.845718623 -197.847120825 -197.847120825 Force two-norm initial, final = 0.469272 3.60684e-07 Force max component initial, final = 0.407418 2.58492e-07 Final line search alpha, max atom move = 1 2.58492e-07 Iterations, force evaluations = 1653 3303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.008 | 48.008 | 48.008 | 0.0 | 89.01 Neigh | 2.7485 | 2.7485 | 2.7485 | 0.0 | 5.10 Comm | 0.82339 | 0.82339 | 0.82339 | 0.0 | 1.53 Output | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.00 Modify | 0.024874 | 0.024874 | 0.024874 | 0.0 | 0.05 Other | | 2.33 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 274 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830962 -197.80105 -197.80105 14.631505 -49.185184 5.617856 87.461845 -197.80105 0 831000 -197.80203 -197.80203 -0.49122879 -0.84757134 -4.1754169 3.5493018 -197.80203 0 831100 -197.80209 -197.80209 0.40056333 -2.0942075 0.71408755 2.5818099 -197.80209 0 831200 -197.80211 -197.80211 0.092916426 0.08630684 0.093391006 0.099051433 -197.80211 0 831300 -197.80211 -197.80211 0.16467475 0.28315918 0.2569484 -0.046083338 -197.80211 0 831400 -197.80211 -197.80211 -0.10198606 -0.044010891 -0.053656451 -0.20829083 -197.80211 0 831500 -197.80211 -197.80211 -0.098572809 -0.047092428 -0.057926014 -0.19069998 -197.80211 0 831600 -197.80211 -197.80211 -0.097134046 -0.054588652 -0.056140818 -0.18067267 -197.80211 0 831700 -197.80211 -197.80211 0.0083309596 0.0086221435 0.012352302 0.0040184335 -197.80211 0 831800 -197.80211 -197.80211 0.06487017 0.045280149 0.039431839 0.10989852 -197.80211 0 831900 -197.80211 -197.80211 -0.094067935 -0.13766106 -0.20477414 0.060231401 -197.80211 0 832000 -197.80211 -197.80211 -0.075607739 -0.051173757 -0.041703483 -0.13394598 -197.80211 0 832100 -197.80211 -197.80211 -0.012484172 -0.0042002578 -0.015552505 -0.017699752 -197.80211 0 832200 -197.80211 -197.80211 -0.0039465143 0.0011872468 -0.0021719145 -0.010854875 -197.80211 0 832300 -197.80211 -197.80211 -0.013438747 -0.0071751022 -0.0077933204 -0.025347818 -197.80211 0 832400 -197.80211 -197.80211 0.0036819638 -0.0012171152 0.0024992998 0.0097637068 -197.80211 0 832500 -197.80211 -197.80211 -0.14186062 -0.1841502 -0.048487 -0.19294466 -197.80211 0 832600 -197.80211 -197.80211 -0.044019218 -0.078843416 -0.092931353 0.039717115 -197.80211 0 832700 -197.80211 -197.80211 -0.025165829 -0.048523748 -0.054206714 0.027232973 -197.80211 0 832800 -197.80211 -197.80211 -0.0010743599 -0.00013792262 -0.0048844013 0.0017992442 -197.80211 0 832845 -197.80211 -197.80211 0.0097420792 -0.0018463851 -7.7170689e-05 0.031149793 -197.80211 0 Loop time of 60.6783 on 1 procs for 1883 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.801047229 -197.802107238 -197.802107238 Force two-norm initial, final = 0.415534 0.000130224 Force max component initial, final = 0.356737 0.000127036 Final line search alpha, max atom move = 1 0.000127036 Iterations, force evaluations = 1883 3765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.567 | 55.567 | 55.567 | 0.0 | 91.58 Neigh | 1.6366 | 1.6366 | 1.6366 | 0.0 | 2.70 Comm | 1.0697 | 1.0697 | 1.0697 | 0.0 | 1.76 Output | 0.0009594 | 0.0009594 | 0.0009594 | 0.0 | 0.00 Modify | 0.005286 | 0.005286 | 0.005286 | 0.0 | 0.01 Other | | 2.399 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 202 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832845 -197.7648 -197.7648 12.76585 -38.244918 5.0049001 71.537567 -197.7648 0 832900 -197.76545 -197.76545 -1.8174041 -4.1878946 -0.093635257 -1.1706824 -197.76545 0 833000 -197.76549 -197.76549 0.57645056 4.1722451 0.49018408 -2.9330775 -197.76549 0 833100 -197.7655 -197.7655 -0.138783 -0.15338003 -0.66730922 0.40434024 -197.7655 0 833200 -197.7655 -197.7655 -0.015529138 -0.22983639 -0.10789267 0.29114165 -197.7655 0 833300 -197.7655 -197.7655 0.097295874 0.18292881 0.17566308 -0.066704263 -197.7655 0 833400 -197.7655 -197.7655 0.061401331 0.13470009 0.12530296 -0.075799055 -197.7655 0 833500 -197.7655 -197.7655 0.042222334 0.10008827 0.093435514 -0.066856783 -197.7655 0 833600 -197.7655 -197.7655 0.012173821 0.041923108 -0.0032169462 -0.0021847001 -197.7655 0 833700 -197.7655 -197.7655 -0.1345781 -0.062368973 -0.078822095 -0.26254322 -197.7655 0 833800 -197.7655 -197.7655 -0.10193152 -0.076209731 -0.040526248 -0.18905857 -197.7655 0 833900 -197.7655 -197.7655 0.0050338373 -0.013458617 0.030554458 -0.0019943296 -197.7655 0 834000 -197.7655 -197.7655 -0.01335206 -0.0155155 -0.015810086 -0.0087305952 -197.7655 0 834100 -197.7655 -197.7655 -0.017460367 -0.0068445909 -0.0083871622 -0.037149347 -197.7655 0 834200 -197.7655 -197.7655 -0.0098735023 -0.0034247477 -0.0041128092 -0.02208295 -197.7655 0 834300 -197.7655 -197.7655 0.0069817731 0.0084354157 0.0090261778 0.0034837257 -197.7655 0 834396 -197.7655 -197.7655 -0.0042663184 -0.003542703 -0.0036710047 -0.0055852475 -197.7655 0 Loop time of 49.805 on 1 procs for 1551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.764799557 -197.76550463 -197.76550463 Force two-norm initial, final = 0.336138 3.19183e-05 Force max component initial, final = 0.29183 2.27822e-05 Final line search alpha, max atom move = 1 2.27822e-05 Iterations, force evaluations = 1551 3102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.473 | 45.473 | 45.473 | 0.0 | 91.30 Neigh | 1.4591 | 1.4591 | 1.4591 | 0.0 | 2.93 Comm | 0.77236 | 0.77236 | 0.77236 | 0.0 | 1.55 Output | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.00 Modify | 0.024487 | 0.024487 | 0.024487 | 0.0 | 0.05 Other | | 2.075 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 160 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 : 834396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834396 -197.73828 -197.73828 10.607565 -26.582385 4.8868514 53.518229 -197.73828 0 834400 -197.73847 -197.73847 -35.687385 -35.7644 -2.6001329 -68.697622 -197.73847 0 834500 -197.73866 -197.73866 0.39496596 0.58741917 -0.70390833 1.301387 -197.73866 0 834600 -197.73867 -197.73867 -0.14012798 -0.36534247 -0.25937789 0.20433644 -197.73867 0 834700 -197.73867 -197.73867 0.00078503129 0.019072191 0.024598647 -0.041315744 -197.73867 0 834800 -197.73867 -197.73867 0.068315014 -0.058003498 -0.0439247 0.30687324 -197.73867 0 834900 -197.73867 -197.73867 -0.048456926 -0.092991972 -0.083917674 0.031538868 -197.73867 0 835000 -197.73867 -197.73867 -0.042520921 -0.088218299 -0.086590169 0.047245705 -197.73867 0 835100 -197.73867 -197.73867 -0.034642129 -0.025344614 -0.040662252 -0.037919522 -197.73867 0 835116 -197.73867 -197.73867 -0.013042934 -0.0041882963 -0.028486735 -0.0064537722 -197.73867 0 Loop time of 23.644 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.738284537 -197.738669203 -197.738669203 Force two-norm initial, final = 0.248002 0.000130783 Force max component initial, final = 0.218351 0.000116231 Final line search alpha, max atom move = 1 0.000116231 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.031 | 21.031 | 21.031 | 0.0 | 88.95 Neigh | 0.95133 | 0.95133 | 0.95133 | 0.0 | 4.02 Comm | 0.55954 | 0.55954 | 0.55954 | 0.0 | 2.37 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0022008 | 0.0022008 | 0.0022008 | 0.0 | 0.01 Other | | 1.1 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835116 -197.72235 -197.72235 6.0872198 -16.422154 2.4542875 32.229526 -197.72235 0 835200 -197.72249 -197.72249 -0.40878439 0.59579726 -0.080817544 -1.7413329 -197.72249 0 835300 -197.72249 -197.72249 0.86177482 1.1525587 1.0480765 0.38468924 -197.72249 0 835400 -197.72249 -197.72249 -0.019233654 -0.10302743 -0.10744499 0.15277146 -197.72249 0 835500 -197.72249 -197.72249 0.10574627 0.053653316 0.0041970325 0.25938847 -197.72249 0 835600 -197.72249 -197.72249 0.10961958 0.041876395 0.046815549 0.24016681 -197.72249 0 835700 -197.7225 -197.7225 0.11779586 0.048726963 0.07284115 0.23181948 -197.7225 0 835800 -197.7225 -197.7225 0.076364588 0.043339554 0.050884828 0.13486938 -197.7225 0 835900 -197.7225 -197.7225 -0.041332567 -0.027755141 -0.028651474 -0.067591087 -197.7225 0 836000 -197.7225 -197.7225 -0.052068754 -0.018474963 -0.034943343 -0.10278796 -197.7225 0 836100 -197.7225 -197.7225 -0.0041809568 0.00017219845 -0.0010174077 -0.011697661 -197.7225 0 836200 -197.7225 -197.7225 0.0045118177 -5.1290153e-05 0.00068480782 0.012901935 -197.7225 0 836300 -197.7225 -197.7225 0.0045484708 0.0041656926 0.0043986124 0.0050811075 -197.7225 0 836400 -197.7225 -197.7225 1.5070899e-05 8.8377379e-07 -1.495281e-05 5.9281732e-05 -197.7225 0 836500 -197.7225 -197.7225 -1.6984864e-06 -6.3372139e-07 2.5486588e-06 -7.0103965e-06 -197.7225 0 836518 -197.7225 -197.7225 1.1879013e-05 1.1053216e-05 4.6665678e-06 1.9917255e-05 -197.7225 0 Loop time of 44.3296 on 1 procs for 1402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.722351914 -197.722495128 -197.722495128 Force two-norm initial, final = 0.150014 9.89487e-08 Force max component initial, final = 0.131509 8.12673e-08 Final line search alpha, max atom move = 1 8.12673e-08 Iterations, force evaluations = 1402 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.197 | 41.197 | 41.197 | 0.0 | 92.93 Neigh | 0.63059 | 0.63059 | 0.63059 | 0.0 | 1.42 Comm | 0.84255 | 0.84255 | 0.84255 | 0.0 | 1.90 Output | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.00 Modify | 0.02449 | 0.02449 | 0.02449 | 0.0 | 0.06 Other | | 1.634 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836518 -197.71745 -197.71745 0.92455044 -7.4220041 0.25741003 9.9382454 -197.71745 0 836600 -197.71747 -197.71747 -0.23506977 -0.17295547 0.32412729 -0.85638115 -197.71747 0 836700 -197.71747 -197.71747 0.1646532 0.28000393 0.24628959 -0.032333916 -197.71747 0 836800 -197.71747 -197.71747 0.12984156 0.24100964 0.23134446 -0.082829412 -197.71747 0 836900 -197.71747 -197.71747 -0.36295034 -0.44945455 -0.30454366 -0.33485282 -197.71747 0 837000 -197.71747 -197.71747 0.035357162 0.070426651 0.080127145 -0.044482311 -197.71747 0 837100 -197.71747 -197.71747 0.026347855 0.072112197 0.051139959 -0.044208592 -197.71747 0 837200 -197.71747 -197.71747 0.014160529 0.024170809 0.020832035 -0.0025212586 -197.71747 0 837300 -197.71747 -197.71747 -0.058572755 -0.056879582 -0.072180909 -0.046657773 -197.71747 0 837400 -197.71747 -197.71747 -6.0198801e-05 -0.00016691327 6.5776547e-05 -7.9459678e-05 -197.71747 0 837500 -197.71747 -197.71747 -0.00023440756 0.0021862066 -0.0028947192 5.2899388e-06 -197.71747 0 837600 -197.71747 -197.71747 -2.3508461e-06 -2.3596336e-06 -2.6844976e-06 -2.0084069e-06 -197.71747 0 837606 -197.71747 -197.71747 -3.1594939e-05 -3.2461961e-05 -3.1955513e-05 -3.0367344e-05 -197.71747 0 Loop time of 34.1596 on 1 procs for 1088 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.717450147 -197.717468573 -197.717468573 Force two-norm initial, final = 0.0514046 2.35106e-07 Force max component initial, final = 0.0405548 1.32473e-07 Final line search alpha, max atom move = 1 1.32473e-07 Iterations, force evaluations = 1088 2175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.964 | 31.964 | 31.964 | 0.0 | 93.57 Neigh | 0.16918 | 0.16918 | 0.16918 | 0.0 | 0.50 Comm | 0.56968 | 0.56968 | 0.56968 | 0.0 | 1.67 Output | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.00 Modify | 0.027376 | 0.027376 | 0.027376 | 0.0 | 0.08 Other | | 1.429 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 837606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837606 -197.72369 -197.72369 -2.2200295 6.9678308 -0.77921836 -12.848701 -197.72369 0 837700 -197.72371 -197.72371 0.71405649 1.4266833 0.99653756 -0.28105142 -197.72371 0 837800 -197.72371 -197.72371 -0.20168111 -0.32583327 -0.31699396 0.037783911 -197.72371 0 837900 -197.72371 -197.72371 -0.097738214 -0.18767742 -0.161737 0.056199772 -197.72371 0 838000 -197.72371 -197.72371 0.06523624 0.018086061 0.023377275 0.15424539 -197.72371 0 838100 -197.72371 -197.72371 0.12281444 0.033934315 0.064698879 0.26981011 -197.72371 0 838200 -197.72371 -197.72371 0.085685953 0.046625005 0.062533865 0.14789899 -197.72371 0 838300 -197.72371 -197.72371 0.027938275 0.015602334 0.01658959 0.0516229 -197.72371 0 838400 -197.72371 -197.72371 0.010170918 0.017775333 0.01414422 -0.0014067998 -197.72371 0 838500 -197.72371 -197.72371 0.013682033 0.021476191 0.022611287 -0.0030413791 -197.72371 0 838600 -197.72371 -197.72371 0.0094815267 0.016253212 0.016563781 -0.0043724128 -197.72371 0 838700 -197.72371 -197.72371 0.001707599 0.0031385893 0.0035000063 -0.0015157986 -197.72371 0 838799 -197.72371 -197.72371 9.8788063e-06 3.4384871e-05 9.9530032e-05 -0.00010427848 -197.72371 0 Loop time of 37.5277 on 1 procs for 1193 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 = -197.723687253 -197.723713003 -197.723713003 Force two-norm initial, final = 0.0605916 1.93838e-06 Force max component initial, final = 0.0524321 4.25541e-07 Final line search alpha, max atom move = 0.5 2.1277e-07 Iterations, force evaluations = 1193 2385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.406 | 35.406 | 35.406 | 0.0 | 94.35 Neigh | 0.083584 | 0.083584 | 0.083584 | 0.0 | 0.22 Comm | 0.48534 | 0.48534 | 0.48534 | 0.0 | 1.29 Output | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.00 Modify | 0.043899 | 0.043899 | 0.043899 | 0.0 | 0.12 Other | | 1.509 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 30 Dangerous builds = 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 : 838799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838799 -197.74085 -197.74085 -5.7301281 17.4154 -1.7914027 -32.814382 -197.74085 0 838800 -197.74087 -197.74087 3.238882 4.6631097 0.23409489 4.8194414 -197.74087 0 838900 -197.741 -197.741 0.50325636 1.1379383 2.4865082 -2.1146774 -197.741 0 839000 -197.74101 -197.74101 0.024847461 -0.075519419 0.05607153 0.093990272 -197.74101 0 839100 -197.74101 -197.74101 -0.021158823 0.017517232 0.017134014 -0.098127715 -197.74101 0 839200 -197.74101 -197.74101 -0.064376252 -0.042056459 -0.043203956 -0.10786834 -197.74101 0 839300 -197.74101 -197.74101 -0.11108667 -0.042957691 -0.049229136 -0.24107317 -197.74101 0 839400 -197.74101 -197.74101 -0.021684848 -0.011634953 -0.012823333 -0.040596257 -197.74101 0 839500 -197.74101 -197.74101 -0.022123365 -0.0077357134 -0.010226893 -0.048407487 -197.74101 0 839600 -197.74101 -197.74101 0.0068847704 0.011003359 0.010129617 -0.00047866546 -197.74101 0 839700 -197.74101 -197.74101 0.014887195 0.02546496 0.023912121 -0.0047154952 -197.74101 0 839800 -197.74101 -197.74101 0.0070516615 0.013002873 0.012566254 -0.0044141419 -197.74101 0 839900 -197.74101 -197.74101 5.225258e-05 -0.0010510678 -0.00080588881 0.0020137144 -197.74101 0 840000 -197.74101 -197.74101 0.00042762111 -0.00061412109 0.00054057732 0.0013564071 -197.74101 0 840100 -197.74101 -197.74101 -0.00041350996 -0.00014386669 -0.00072776231 -0.00036890087 -197.74101 0 840200 -197.74101 -197.74101 1.2229192e-06 -4.6033438e-07 4.2679687e-06 -1.3887673e-07 -197.74101 0 840300 -197.74101 -197.74101 -7.7768325e-08 -6.4017378e-08 -6.0467016e-08 -1.0882058e-07 -197.74101 0 840343 -197.74101 -197.74101 7.4289144e-09 4.7026976e-09 1.6393171e-08 1.1908746e-09 -197.74101 0 Loop time of 48.8118 on 1 procs for 1544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.740853837 -197.741007305 -197.741007305 Force two-norm initial, final = 0.153927 7.00245e-11 Force max component initial, final = 0.133903 6.68921e-11 Final line search alpha, max atom move = 1 6.68921e-11 Iterations, force evaluations = 1544 3086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.699 | 45.699 | 45.699 | 0.0 | 93.62 Neigh | 0.64796 | 0.64796 | 0.64796 | 0.0 | 1.33 Comm | 0.66069 | 0.66069 | 0.66069 | 0.0 | 1.35 Output | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.00 Modify | 0.023838 | 0.023838 | 0.023838 | 0.0 | 0.05 Other | | 1.779 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 82 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 : 840343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840343 -197.76842 -197.76842 -10.00469 26.977837 -3.4188233 -53.573083 -197.76842 0 840400 -197.76879 -197.76879 2.9378565 2.3130111 2.7557644 3.7447941 -197.76879 0 840500 -197.76881 -197.76881 -0.47085988 -0.13428351 0.022630805 -1.3009269 -197.76881 0 840600 -197.76882 -197.76882 -0.23371141 -0.64340153 -0.07867663 0.020943921 -197.76882 0 840700 -197.76882 -197.76882 0.11093125 0.1796137 0.040451045 0.11272901 -197.76882 0 840800 -197.76882 -197.76882 -0.051677865 0.0027460763 -0.040748068 -0.1170316 -197.76882 0 840900 -197.76882 -197.76882 -0.0743203 -0.044626262 -0.06361232 -0.11472232 -197.76882 0 841000 -197.76882 -197.76882 -0.019425355 -0.0094038201 -0.004827481 -0.044044764 -197.76882 0 841100 -197.76882 -197.76882 0.003109131 0.012774034 0.010979731 -0.014426372 -197.76882 0 841200 -197.76882 -197.76882 0.041844857 0.020824595 0.022902466 0.08180751 -197.76882 0 841300 -197.76882 -197.76882 -1.221098e-05 -0.00098325954 0.00080356166 0.00014306494 -197.76882 0 841329 -197.76882 -197.76882 -1.1791989e-06 2.4825893e-06 6.9482751e-08 -6.0896687e-06 -197.76882 0 Loop time of 32.9869 on 1 procs for 986 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.768422101 -197.768818633 -197.768818633 Force two-norm initial, final = 0.248516 9.06513e-07 Force max component initial, final = 0.218597 1.69598e-07 Final line search alpha, max atom move = 0.5 8.47989e-08 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.986 | 28.986 | 28.986 | 0.0 | 87.87 Neigh | 2.1845 | 2.1845 | 2.1845 | 0.0 | 6.62 Comm | 0.51386 | 0.51386 | 0.51386 | 0.0 | 1.56 Output | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.00 Modify | 0.043053 | 0.043053 | 0.043053 | 0.0 | 0.13 Other | | 1.259 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 254 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841329 -197.80549 -197.80549 -12.353591 37.973389 -4.4804077 -70.553756 -197.80549 0 841400 -197.80614 -197.80614 3.4536552 6.0691976 2.4812822 1.8104858 -197.80614 0 841500 -197.80619 -197.80619 -0.071013892 -0.4540151 1.0798509 -0.83887746 -197.80619 0 841600 -197.8062 -197.8062 -0.92020266 -1.2126112 -0.96094231 -0.58705446 -197.8062 0 841700 -197.8062 -197.8062 0.30214252 0.48847063 0.21277606 0.20518086 -197.8062 0 841800 -197.8062 -197.8062 0.035778662 0.00098485435 -0.00037925132 0.10673038 -197.8062 0 841900 -197.8062 -197.8062 0.064988555 0.037156583 0.011720945 0.14608814 -197.8062 0 842000 -197.8062 -197.8062 0.069107049 0.031223863 0.034051539 0.14204575 -197.8062 0 842100 -197.8062 -197.8062 -0.038571387 -0.011546627 -0.013920229 -0.090247305 -197.8062 0 842199 -197.8062 -197.8062 0.0098130129 0.0059773528 0.023853762 -0.00039207645 -197.8062 0 Loop time of 28.617 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.805488258 -197.806198034 -197.806198034 Force two-norm initial, final = 0.331906 0.000102139 Force max component initial, final = 0.287854 9.73155e-05 Final line search alpha, max atom move = 1 9.73155e-05 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.394 | 25.394 | 25.394 | 0.0 | 88.74 Neigh | 1.7129 | 1.7129 | 1.7129 | 0.0 | 5.99 Comm | 0.47688 | 0.47688 | 0.47688 | 0.0 | 1.67 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.018306 | 0.018306 | 0.018306 | 0.0 | 0.06 Other | | 1.015 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 179 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842199 -197.85077 -197.85077 -13.188947 47.074561 -3.4664785 -83.174922 -197.85077 0 842200 -197.85086 -197.85086 8.7681695 11.58785 0.95326569 13.763392 -197.85086 0 842300 -197.85176 -197.85176 -1.4427766 -3.4187769 -1.1386478 0.22909511 -197.85176 0 842400 -197.8518 -197.8518 2.2334525 0.38770845 3.5816126 2.7310364 -197.8518 0 842500 -197.85181 -197.85181 -0.031352938 -0.041011371 0.1912014 -0.24424884 -197.85181 0 842600 -197.85181 -197.85181 0.044531568 0.024338189 0.01173381 0.097522705 -197.85181 0 842700 -197.85181 -197.85181 0.092278198 0.031315212 0.038060482 0.2074589 -197.85181 0 842800 -197.85181 -197.85181 0.068748902 0.029710046 0.043444238 0.13309242 -197.85181 0 842900 -197.85181 -197.85181 0.050710329 0.033552022 0.035997292 0.082581672 -197.85181 0 843000 -197.85181 -197.85181 0.0087902667 0.0090870283 0.0090891763 0.0081945954 -197.85181 0 843100 -197.85181 -197.85181 0.010868226 0.026919797 0.025677578 -0.019992697 -197.85181 0 843200 -197.85181 -197.85181 0.0061481172 0.014617777 0.013963391 -0.010136816 -197.85181 0 843300 -197.85181 -197.85181 -0.0047682534 -0.012087546 -0.011520295 0.0093030806 -197.85181 0 843400 -197.85181 -197.85181 -6.4903214e-05 0.0010312951 -0.00011516828 -0.0011108365 -197.85181 0 843500 -197.85181 -197.85181 -0.00078191246 -0.00036397444 -0.00030389817 -0.0016778648 -197.85181 0 843600 -197.85181 -197.85181 -0.0011532311 -0.0012306884 -0.001055403 -0.0011736019 -197.85181 0 843611 -197.85181 -197.85181 2.0295857e-05 3.1728479e-06 0.00012278255 -6.5067827e-05 -197.85181 0 Loop time of 45.8976 on 1 procs for 1412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.850771313 -197.851806828 -197.851806828 Force two-norm initial, final = 0.395638 1.276e-06 Force max component initial, final = 0.339301 5.00845e-07 Final line search alpha, max atom move = 0.5 2.50423e-07 Iterations, force evaluations = 1412 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.728 | 41.728 | 41.728 | 0.0 | 90.91 Neigh | 1.7884 | 1.7884 | 1.7884 | 0.0 | 3.90 Comm | 0.68866 | 0.68866 | 0.68866 | 0.0 | 1.50 Output | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.00 Modify | 0.0035658 | 0.0035658 | 0.0035658 | 0.0 | 0.01 Other | | 1.688 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 204 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 : 843611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843611 -197.90245 -197.90245 -17.195181 49.946524 -5.1080764 -96.423991 -197.90245 0 843700 -197.90376 -197.90376 -1.3031529 -6.2723019 0.90320366 1.4596396 -197.90376 0 843800 -197.90381 -197.90381 -0.036849501 1.2777504 -3.1651246 1.7768257 -197.90381 0 843900 -197.90382 -197.90382 -0.15014426 -0.36365206 0.060421146 -0.14720185 -197.90382 0 844000 -197.90383 -197.90383 0.095807245 0.023417917 0.029182814 0.234821 -197.90383 0 844100 -197.90383 -197.90383 0.088677596 0.036985356 0.045277686 0.18376975 -197.90383 0 844200 -197.90383 -197.90383 0.09911008 0.047912861 0.046406043 0.20301134 -197.90383 0 844300 -197.90383 -197.90383 0.069373292 0.036180044 0.038636987 0.13330285 -197.90383 0 844400 -197.90383 -197.90383 -0.02576399 -0.050425167 -0.05030084 0.023434037 -197.90383 0 844500 -197.90383 -197.90383 -0.012215313 -0.030245534 -0.03005047 0.023650065 -197.90383 0 844600 -197.90383 -197.90383 -0.018046128 -0.054205182 -0.053730834 0.053797632 -197.90383 0 844700 -197.90383 -197.90383 0.013611879 -0.051214543 0.020753932 0.071296248 -197.90383 0 844800 -197.90383 -197.90383 -0.0013930967 0.017055563 0.015120931 -0.036355783 -197.90383 0 844900 -197.90383 -197.90383 0.00067988298 0.018117917 -0.025400959 0.0093226909 -197.90383 0 845000 -197.90383 -197.90383 -0.019979208 -0.032278172 -0.035408476 0.0077490244 -197.90383 0 845034 -197.90383 -197.90383 0.0027441164 -0.0039237776 0.0052034587 0.006952668 -197.90383 0 Loop time of 46.621 on 1 procs for 1423 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.902450107 -197.903825621 -197.903825621 Force two-norm initial, final = 0.449687 4.32553e-05 Force max component initial, final = 0.393292 2.83629e-05 Final line search alpha, max atom move = 1 2.83629e-05 Iterations, force evaluations = 1423 2846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.63 | 41.63 | 41.63 | 0.0 | 89.30 Neigh | 2.0998 | 2.0998 | 2.0998 | 0.0 | 4.50 Comm | 1.0488 | 1.0488 | 1.0488 | 0.0 | 2.25 Output | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.00 Modify | 0.023906 | 0.023906 | 0.023906 | 0.0 | 0.05 Other | | 1.818 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 250 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 845034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845034 -197.95823 -197.95823 -18.350708 53.305778 -6.4516898 -101.90621 -197.95823 0 845100 -197.95969 -197.95969 -1.4550502 3.7896049 0.44125013 -8.5960055 -197.95969 0 845200 -197.9598 -197.9598 -2.1440678 -0.57340976 -0.76899451 -5.0897992 -197.9598 0 845300 -197.95983 -197.95983 -0.1380361 -0.62513175 -1.6143838 1.8254073 -197.95983 0 845400 -197.95984 -197.95984 0.4547167 0.75832139 0.20162881 0.40419989 -197.95984 0 845500 -197.95984 -197.95984 0.38096806 0.15691659 0.12226719 0.86372042 -197.95984 0 845600 -197.95984 -197.95984 0.19981468 0.098221451 0.10904088 0.39218171 -197.95984 0 845700 -197.95984 -197.95984 0.12874873 0.06162305 0.067260823 0.25736233 -197.95984 0 845800 -197.95984 -197.95984 0.028414151 0.08205882 0.089287009 -0.086103374 -197.95984 0 845900 -197.95984 -197.95984 -0.065183197 -0.038199454 -0.021464743 -0.13588539 -197.95984 0 846000 -197.95984 -197.95984 -0.043437845 -0.019421973 -0.026455374 -0.084436187 -197.95984 0 846100 -197.95984 -197.95984 -0.034537436 -0.018645803 -0.019249301 -0.065717205 -197.95984 0 846200 -197.95984 -197.95984 -0.037511983 -0.021180942 -0.022188375 -0.069166633 -197.95984 0 846300 -197.95984 -197.95984 -0.036211077 -0.01967581 -0.020262468 -0.068694952 -197.95984 0 846400 -197.95984 -197.95984 -0.028353765 -0.018751129 -0.019321454 -0.046988713 -197.95984 0 846500 -197.95984 -197.95984 0.00014386804 0.0076789327 0.0060448001 -0.013292129 -197.95984 0 846600 -197.95984 -197.95984 -0.0026494389 -0.0032025482 -0.0021001601 -0.0026456084 -197.95984 0 846700 -197.95984 -197.95984 -0.00051273984 -0.0063958023 0.0054213546 -0.00056377179 -197.95984 0 846742 -197.95984 -197.95984 1.9248171e-06 -0.00013019169 0.00014908079 -1.3114653e-05 -197.95984 0 Loop time of 56.3742 on 1 procs for 1708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.95823313 -197.959837805 -197.959837805 Force two-norm initial, final = 0.476539 2.10751e-06 Force max component initial, final = 0.415577 6.07919e-07 Final line search alpha, max atom move = 0.5 3.0396e-07 Iterations, force evaluations = 1708 3415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.278 | 50.278 | 50.278 | 0.0 | 89.19 Neigh | 3.1641 | 3.1641 | 3.1641 | 0.0 | 5.61 Comm | 0.94187 | 0.94187 | 0.94187 | 0.0 | 1.67 Output | 0.021183 | 0.021183 | 0.021183 | 0.0 | 0.04 Modify | 0.0042732 | 0.0042732 | 0.0042732 | 0.0 | 0.01 Other | | 1.965 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 361 Dangerous builds = 302 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846742 -198.01513 -198.01513 -18.516897 51.787249 -5.356743 -101.9812 -198.01513 0 846800 -198.01661 -198.01661 13.695177 13.922755 13.87341 13.289367 -198.01661 0 846900 -198.01674 -198.01674 -3.7582135 -0.62630586 -1.6334807 -9.0148538 -198.01674 0 847000 -198.01679 -198.01679 -3.7407322 -2.125523 -5.0732212 -4.0234523 -198.01679 0 847100 -198.0168 -198.0168 -0.12829954 -0.20432938 -0.37268897 0.19211973 -198.0168 0 847200 -198.0168 -198.0168 0.18198402 0.03873258 0.030599258 0.47662022 -198.0168 0 847300 -198.01681 -198.01681 0.27013665 0.064737628 0.079193099 0.66647923 -198.01681 0 847400 -198.01681 -198.01681 0.1794354 0.086248464 0.085360644 0.3666971 -198.01681 0 847500 -198.01681 -198.01681 0.072611925 0.13323178 0.11221519 -0.027611191 -198.01681 0 847600 -198.01681 -198.01681 0.026881245 0.076843407 0.13689186 -0.13309154 -198.01681 0 847700 -198.01681 -198.01681 -0.063493899 -0.084816093 -0.09704291 -0.0086226938 -198.01681 0 847800 -198.01681 -198.01681 0.31896063 0.31018396 0.3748298 0.27186813 -198.01681 0 847900 -198.01681 -198.01681 0.09244418 0.17190694 0.17775655 -0.072330946 -198.01681 0 848000 -198.01681 -198.01681 0.078944736 0.16179016 0.15379499 -0.078750936 -198.01681 0 848100 -198.01681 -198.01681 -0.017496589 -0.107063 -0.057915456 0.11248869 -198.01681 0 848200 -198.01681 -198.01681 -0.035524128 -0.089428919 -0.088303319 0.071159855 -198.01681 0 848300 -198.01681 -198.01681 0.00521146 -0.033398376 -0.032548845 0.081581601 -198.01681 0 848400 -198.01681 -198.01681 0.094694516 0.14210199 0.14130319 0.00067836834 -198.01681 0 848500 -198.01681 -198.01681 0.10362801 0.10043769 0.10062284 0.10982349 -198.01681 0 848600 -198.01681 -198.01681 0.045216928 0.041689564 0.044826428 0.049134793 -198.01681 0 848700 -198.01681 -198.01681 0.026510093 0.014979809 0.027849357 0.036701115 -198.01681 0 848800 -198.01681 -198.01681 0.00031743696 0.0024338285 0.0030005939 -0.0044821116 -198.01681 0 848900 -198.01681 -198.01681 0.00016920143 -0.0006632188 -0.00072067128 0.0018914944 -198.01681 0 848992 -198.01681 -198.01681 -0.00088519386 -0.00061524581 -0.0013066747 -0.00073366109 -198.01681 0 Loop time of 73.9219 on 1 procs for 2250 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.015130618 -198.016806257 -198.016806257 Force two-norm initial, final = 0.473885 6.61347e-06 Force max component initial, final = 0.415814 5.32742e-06 Final line search alpha, max atom move = 1 5.32742e-06 Iterations, force evaluations = 2250 4499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.367 | 65.367 | 65.367 | 0.0 | 88.43 Neigh | 3.7151 | 3.7151 | 3.7151 | 0.0 | 5.03 Comm | 1.2029 | 1.2029 | 1.2029 | 0.0 | 1.63 Output | 0.0010319 | 0.0010319 | 0.0010319 | 0.0 | 0.00 Modify | 0.058564 | 0.058564 | 0.058564 | 0.0 | 0.08 Other | | 3.577 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 438 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848992 -198.0697 -198.0697 -16.597861 48.692442 -0.95399261 -97.532033 -198.0697 0 849000 -198.07072 -198.07072 -36.805999 -39.668057 -54.401943 -16.347997 -198.07072 0 849100 -198.07117 -198.07117 5.3993326 8.3313726 9.5338761 -1.6672507 -198.07117 0 849200 -198.0712 -198.0712 0.28605563 -0.19349903 0.45867361 0.59299233 -198.0712 0 849300 -198.07121 -198.07121 -0.22228099 -0.96801342 -0.94040524 1.2415757 -198.07121 0 849400 -198.07121 -198.07121 -0.15103552 -0.06002151 -0.065750597 -0.32733445 -198.07121 0 849500 -198.07121 -198.07121 0.48378889 0.49483726 0.32277633 0.63375307 -198.07121 0 849600 -198.07121 -198.07121 -0.073329409 -0.11757636 -0.15796186 0.05555 -198.07121 0 849700 -198.07121 -198.07121 -0.3250814 -0.3446873 -0.34336179 -0.28719511 -198.07121 0 849800 -198.07121 -198.07121 -0.029405197 -0.28898804 -0.23853821 0.43931066 -198.07121 0 849900 -198.07121 -198.07121 -0.11310984 -0.18086844 -0.21060087 0.052139793 -198.07121 0 850000 -198.07121 -198.07121 0.18796933 0.20376688 0.2380025 0.12213861 -198.07121 0 850100 -198.07121 -198.07121 0.07616792 0.042477047 0.046513533 0.13951318 -198.07121 0 850200 -198.07121 -198.07121 0.077144545 0.010606494 0.050184685 0.17064245 -198.07121 0 850300 -198.07121 -198.07121 0.0723301 0.055989993 0.043340219 0.11766009 -198.07121 0 850400 -198.07121 -198.07121 -0.010894806 -0.019349869 -0.010539048 -0.0027955019 -198.07121 0 850500 -198.07121 -198.07121 -0.025405289 -0.01815575 -0.0029299511 -0.055130165 -198.07121 0 850600 -198.07121 -198.07121 -0.0078676751 0.004556355 -0.00069775275 -0.027461628 -198.07121 0 850700 -198.07121 -198.07121 -0.013679343 -0.0054881745 -0.0054528086 -0.030097046 -198.07121 0 850800 -198.07121 -198.07121 0.071097724 0.2390105 -0.069015147 0.043297815 -198.07121 0 850900 -198.07121 -198.07121 -0.027174736 -0.055453236 -0.051736814 0.025665844 -198.07121 0 851000 -198.07121 -198.07121 0.039934315 0.060009131 0.046083924 0.01370989 -198.07121 0 851100 -198.07121 -198.07121 -0.004933981 0.015540132 -0.022625057 -0.0077170187 -198.07121 0 851117 -198.07121 -198.07121 -3.4208218e-05 0.001552239 -0.0010557999 -0.00059906377 -198.07121 0 Loop time of 67.6046 on 1 procs for 2125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.069698448 -198.071214598 -198.071214598 Force two-norm initial, final = 0.451085 1.54752e-05 Force max component initial, final = 0.397605 6.32506e-06 Final line search alpha, max atom move = 1 6.32506e-06 Iterations, force evaluations = 2125 4249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.37 | 62.37 | 62.37 | 0.0 | 92.26 Neigh | 1.5 | 1.5 | 1.5 | 0.0 | 2.22 Comm | 1.068 | 1.068 | 1.068 | 0.0 | 1.58 Output | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.00 Modify | 0.02535 | 0.02535 | 0.02535 | 0.0 | 0.04 Other | | 2.641 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 208 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851117 -198.11789 -198.11789 -15.943258 39.77394 -0.75529047 -86.848422 -198.11789 0 851200 -198.11905 -198.11905 0.55227005 3.2644865 -1.1585086 -0.44916765 -198.11905 0 851300 -198.11908 -198.11908 1.0277497 1.9144143 2.0865502 -0.91771534 -198.11908 0 851400 -198.11909 -198.11909 -0.49906598 -0.32781564 -1.3074147 0.13803239 -198.11909 0 851500 -198.11909 -198.11909 -0.25580142 0.0854324 -0.35921 -0.49362668 -198.11909 0 851600 -198.11909 -198.11909 0.23387244 0.27802236 0.47971823 -0.056123273 -198.11909 0 851700 -198.11909 -198.11909 -0.12249706 0.024947196 -0.019852565 -0.37258582 -198.11909 0 851800 -198.11909 -198.11909 -0.14072639 -0.065372169 -0.059566781 -0.29724023 -198.11909 0 851900 -198.11909 -198.11909 -0.1040644 -0.043848256 -0.048245885 -0.22009905 -198.11909 0 852000 -198.11909 -198.11909 -0.09132842 -0.053101569 -0.047429227 -0.17345446 -198.11909 0 852100 -198.11909 -198.11909 -0.077357513 -0.046440729 -0.050643451 -0.13498836 -198.11909 0 852200 -198.11909 -198.11909 -0.074391143 -0.1081113 -0.080269903 -0.034792231 -198.11909 0 852300 -198.11909 -198.11909 -0.029512039 -0.047672139 -0.045385574 0.0045215971 -198.11909 0 852400 -198.11909 -198.11909 0.067616373 0.12700176 0.087681352 -0.011833996 -198.11909 0 852500 -198.11909 -198.11909 0.040670921 0.066198746 0.094562855 -0.038748837 -198.11909 0 852600 -198.11909 -198.11909 -0.015649422 -0.024155528 -0.032375699 0.0095829614 -198.11909 0 852700 -198.11909 -198.11909 -0.024028043 -0.056162972 -0.051901932 0.035980776 -198.11909 0 852800 -198.11909 -198.11909 -0.062344196 -0.030711243 -0.036770215 -0.11955113 -198.11909 0 852900 -198.11909 -198.11909 -0.010440514 0.0044840475 0.0046161937 -0.040421784 -198.11909 0 853000 -198.11909 -198.11909 -0.010584004 -0.01144863 -0.011460845 -0.0088425368 -198.11909 0 853100 -198.11909 -198.11909 0.0046259047 0.004272614 0.0046231772 0.0049819229 -198.11909 0 853200 -198.11909 -198.11909 -0.0021793117 -0.0002391149 -0.0022159283 -0.004082892 -198.11909 0 853300 -198.11909 -198.11909 0.00044400206 0.0024030549 -0.00013743047 -0.00093361825 -198.11909 0 853379 -198.11909 -198.11909 -2.386656e-06 6.3084737e-06 -2.0896582e-06 -1.1378783e-05 -198.11909 0 Loop time of 71.579 on 1 procs for 2262 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.117889491 -198.119089729 -198.119089729 Force two-norm initial, final = 0.395281 1.87469e-06 Force max component initial, final = 0.353996 3.54393e-07 Final line search alpha, max atom move = 0.5 1.77197e-07 Iterations, force evaluations = 2262 4521 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.026 | 66.026 | 66.026 | 0.0 | 92.24 Neigh | 1.692 | 1.692 | 1.692 | 0.0 | 2.36 Comm | 1.0059 | 1.0059 | 1.0059 | 0.0 | 1.41 Output | 0.021426 | 0.021426 | 0.021426 | 0.0 | 0.03 Modify | 0.041919 | 0.041919 | 0.041919 | 0.0 | 0.06 Other | | 2.791 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 182 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 : 853379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853379 -198.15586 -198.15586 -14.386029 26.027845 1.550616 -70.736547 -198.15586 0 853400 -198.1565 -198.1565 -1.3218959 -0.57916668 -11.959108 8.5725865 -198.1565 0 853500 -198.15661 -198.15661 1.7683876 1.0640692 0.57148472 3.669609 -198.15661 0 853600 -198.15662 -198.15662 0.22176086 -0.26196647 0.30171267 0.62553639 -198.15662 0 853700 -198.15664 -198.15664 0.88740946 1.2519631 1.0237721 0.38649315 -198.15664 0 853800 -198.15664 -198.15664 0.087247361 0.018155332 -0.013104687 0.25669144 -198.15664 0 853900 -198.15664 -198.15664 0.13540719 -0.060989991 -0.056715586 0.52392716 -198.15664 0 854000 -198.15664 -198.15664 0.0062610738 0.0014379545 0.01803355 -0.00068828272 -198.15664 0 854100 -198.15664 -198.15664 -0.036706738 -0.051939116 -0.076042562 0.017861464 -198.15664 0 854200 -198.15664 -198.15664 -0.0011260605 -0.00036216754 -0.00081196135 -0.0022040526 -198.15664 0 854300 -198.15664 -198.15664 -0.00020757994 -0.0013998367 0.00010245926 0.00067463762 -198.15664 0 854400 -198.15664 -198.15664 0.0012889323 0.0014749996 -0.001521956 0.0039137533 -198.15664 0 854460 -198.15664 -198.15664 4.3113044e-08 2.0500007e-06 -4.2282813e-07 -1.4978334e-06 -198.15664 0 Loop time of 35.4423 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.15586111 -198.156636703 -198.156636703 Force two-norm initial, final = 0.311945 4.56998e-07 Force max component initial, final = 0.288284 1.00933e-07 Final line search alpha, max atom move = 0.5 5.04663e-08 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.738 | 31.738 | 31.738 | 0.0 | 89.55 Neigh | 1.7721 | 1.7721 | 1.7721 | 0.0 | 5.00 Comm | 0.57755 | 0.57755 | 0.57755 | 0.0 | 1.63 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.022657 | 0.022657 | 0.022657 | 0.0 | 0.06 Other | | 1.331 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 210 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854460 -198.18029 -198.18029 -7.2484523 11.88101 6.4690911 -40.095458 -198.18029 0 854500 -198.18053 -198.18053 -2.4405197 -6.7829128 -3.5747593 3.0361129 -198.18053 0 854600 -198.18057 -198.18057 -0.28682494 -1.4484363 -1.6092745 2.1972359 -198.18057 0 854700 -198.18058 -198.18058 2.8660761 1.7490199 3.1003607 3.7488477 -198.18058 0 854800 -198.18059 -198.18059 0.16203904 0.28655894 0.28742267 -0.087864487 -198.18059 0 854900 -198.18059 -198.18059 0.15884884 0.1757018 0.30651749 -0.0056727746 -198.18059 0 855000 -198.18059 -198.18059 0.10299359 0.15076463 0.14629896 0.011917187 -198.18059 0 855100 -198.18059 -198.18059 -0.027462374 -0.0070566222 -0.055211196 -0.020119305 -198.18059 0 855200 -198.18059 -198.18059 0.014198681 0.022269731 0.0072415005 0.013084813 -198.18059 0 855300 -198.18059 -198.18059 0.00019078744 0.0015766357 -0.0031964159 0.0021921426 -198.18059 0 855319 -198.18059 -198.18059 -0.0011327021 -0.0013583279 0.0022147224 -0.0042545006 -198.18059 0 Loop time of 28.9482 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.180290103 -198.180585987 -198.180585987 Force two-norm initial, final = 0.175901 2.096e-05 Force max component initial, final = 0.163398 1.73397e-05 Final line search alpha, max atom move = 1 1.73397e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.563 | 24.563 | 24.563 | 0.0 | 84.85 Neigh | 2.5225 | 2.5225 | 2.5225 | 0.0 | 8.71 Comm | 0.6162 | 0.6162 | 0.6162 | 0.0 | 2.13 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0018804 | 0.0018804 | 0.0018804 | 0.0 | 0.01 Other | | 1.245 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 280 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855319 -198.18899 -198.18899 -1.998736 -3.4740486 11.172815 -13.694975 -198.18899 0 855400 -198.18903 -198.18903 0.15174928 0.2207507 0.30225981 -0.067762671 -198.18903 0 855500 -198.18903 -198.18903 0.23687073 0.37358243 0.40234928 -0.065319525 -198.18903 0 855600 -198.18903 -198.18903 0.16620489 0.31748941 0.30904499 -0.12791972 -198.18903 0 855700 -198.18903 -198.18903 -0.097696409 -0.05241699 -0.027965317 -0.21270692 -198.18903 0 855800 -198.18903 -198.18903 0.0047121986 0.074796099 -0.0066585944 -0.054000909 -198.18903 0 855900 -198.18903 -198.18903 0.023262584 0.052720677 0.031693333 -0.014626257 -198.18903 0 855993 -198.18903 -198.18903 -3.1665838e-05 -1.1264567e-05 1.284439e-05 -9.6577337e-05 -198.18903 0 Loop time of 21.0599 on 1 procs for 674 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 = -198.188986295 -198.189033987 -198.189033987 Force two-norm initial, final = 0.0746503 3.82677e-06 Force max component initial, final = 0.055806 7.69417e-07 Final line search alpha, max atom move = 0.5 3.84708e-07 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.83 | 19.83 | 19.83 | 0.0 | 94.16 Neigh | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.76 Comm | 0.24764 | 0.24764 | 0.24764 | 0.0 | 1.18 Output | 0.00025177 | 0.00025177 | 0.00025177 | 0.0 | 0.00 Modify | 0.021811 | 0.021811 | 0.021811 | 0.0 | 0.10 Other | | 0.8007 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855993 -198.18173 -198.18173 1.0789164 -22.39312 15.056575 10.573295 -198.18173 0 856000 -198.18176 -198.18176 -0.78627047 -1.7064323 -2.5553431 1.902964 -198.18176 0 856100 -198.18177 -198.18177 0.076751769 -0.25940395 0.043653273 0.44600599 -198.18177 0 856200 -198.18177 -198.18177 -0.12407886 -0.28966661 -0.30942059 0.22685062 -198.18177 0 856300 -198.18177 -198.18177 -0.37979987 -0.41327449 -0.42249833 -0.30362678 -198.18177 0 856400 -198.18177 -198.18177 0.1084904 0.023781282 0.13551395 0.16617598 -198.18177 0 856500 -198.18177 -198.18177 -0.0053440881 -0.0059786887 -0.012641351 0.0025877749 -198.18177 0 856600 -198.18177 -198.18177 0.0027486943 0.0030927047 8.150045e-06 0.005145228 -198.18177 0 856700 -198.18177 -198.18177 -1.6145779e-05 -1.594563e-05 -1.6895625e-05 -1.5596083e-05 -198.18177 0 856800 -198.18177 -198.18177 1.209279e-07 3.3288121e-08 5.14601e-08 2.7803548e-07 -198.18177 0 856900 -198.18177 -198.18177 -3.1371733e-10 -2.7067345e-10 -1.4220012e-09 7.5152268e-10 -198.18177 0 857000 -198.18177 -198.18177 -2.2329001e-09 -4.7170024e-10 -1.0828509e-08 4.6015089e-09 -198.18177 0 857067 -198.18177 -198.18177 -1.9268647e-10 -2.4691558e-10 -2.7250991e-10 -5.8633908e-11 -198.18177 0 Loop time of 33.3374 on 1 procs for 1074 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.181728862 -198.18177172 -198.18177172 Force two-norm initial, final = 0.118722 1.80508e-12 Force max component initial, final = 0.0912486 1.11033e-12 Final line search alpha, max atom move = 1 1.11033e-12 Iterations, force evaluations = 1074 2147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.108 | 31.108 | 31.108 | 0.0 | 93.31 Neigh | 0.2301 | 0.2301 | 0.2301 | 0.0 | 0.69 Comm | 0.66026 | 0.66026 | 0.66026 | 0.0 | 1.98 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.022862 | 0.022862 | 0.022862 | 0.0 | 0.07 Other | | 1.316 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857067 -198.15994 -198.15994 8.8995658 -34.882975 18.820608 42.761064 -198.15994 0 857100 -198.16019 -198.16019 4.211123 3.7957003 3.4429064 5.3947623 -198.16019 0 857200 -198.16023 -198.16023 0.11504098 0.51553569 0.16730641 -0.33771917 -198.16023 0 857300 -198.16024 -198.16024 0.25560591 0.11207546 0.15564314 0.49909914 -198.16024 0 857400 -198.16024 -198.16024 -0.16000773 -0.040803084 -0.064452958 -0.37476714 -198.16024 0 857500 -198.16024 -198.16024 -0.25791489 -0.46533964 -0.45569287 0.14728784 -198.16024 0 857600 -198.16024 -198.16024 -0.15717439 -0.2935031 -0.29528722 0.11726715 -198.16024 0 857700 -198.16024 -198.16024 -0.11748323 -0.22817224 -0.22468571 0.10040824 -198.16024 0 857800 -198.16024 -198.16024 -0.11813518 -0.20122279 -0.16989125 0.016708502 -198.16024 0 857900 -198.16024 -198.16024 0.12741761 0.076724506 0.081835205 0.22369311 -198.16024 0 858000 -198.16024 -198.16024 0.13571182 0.079303711 0.059280794 0.26855096 -198.16024 0 858100 -198.16024 -198.16024 0.091577606 0.039659385 0.080175014 0.15489842 -198.16024 0 858200 -198.16024 -198.16024 -0.023959206 -0.020289819 -0.01254923 -0.039038568 -198.16024 0 858300 -198.16024 -198.16024 -0.0061566342 -0.0020120136 -0.0057049646 -0.010752924 -198.16024 0 858400 -198.16024 -198.16024 -0.002628068 0.0021098707 -0.0058061187 -0.0041879559 -198.16024 0 858500 -198.16024 -198.16024 -0.0069106705 -0.01049668 -0.006733213 -0.0035021183 -198.16024 0 858600 -198.16024 -198.16024 -0.0068426662 -0.0064985283 -0.0061736923 -0.0078557781 -198.16024 0 858610 -198.16024 -198.16024 -0.0058892879 -0.0035182255 -0.0062045261 -0.007945112 -198.16024 0 Loop time of 48.6495 on 1 procs for 1543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.159941819 -198.160240147 -198.160240147 Force two-norm initial, final = 0.239773 5.16604e-05 Force max component initial, final = 0.174247 3.23713e-05 Final line search alpha, max atom move = 1 3.23713e-05 Iterations, force evaluations = 1543 3086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.202 | 45.202 | 45.202 | 0.0 | 92.91 Neigh | 0.73929 | 0.73929 | 0.73929 | 0.0 | 1.52 Comm | 0.90298 | 0.90298 | 0.90298 | 0.0 | 1.86 Output | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.00 Modify | 0.0034096 | 0.0034096 | 0.0034096 | 0.0 | 0.01 Other | | 1.801 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 106 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 : 858610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858610 -198.12679 -198.12679 9.4169428 -49.822936 20.784989 57.288775 -198.12679 0 858700 -198.12736 -198.12736 -1.1446895 0.059216573 -2.9150579 -0.57822718 -198.12736 0 858800 -198.12738 -198.12738 -0.21604971 -0.42420558 -0.07986779 -0.14407577 -198.12738 0 858900 -198.12738 -198.12738 -0.04350357 0.01776946 0.37029028 -0.51857045 -198.12738 0 859000 -198.12738 -198.12738 0.10000933 0.0015347056 0.050770185 0.24772309 -198.12738 0 859100 -198.12738 -198.12738 0.13358504 0.090580408 0.057844878 0.25232982 -198.12738 0 859200 -198.12738 -198.12738 0.14598962 0.063805159 0.092181288 0.2819824 -198.12738 0 859300 -198.12738 -198.12738 0.12043048 0.078823792 0.072728166 0.20973948 -198.12738 0 859400 -198.12738 -198.12738 -0.019106253 -0.018603529 -0.016893989 -0.02182124 -198.12738 0 859500 -198.12738 -198.12738 0.0062409679 0.01625285 0.0008649509 0.0016051025 -198.12738 0 859600 -198.12738 -198.12738 -0.0076674941 -0.0090843032 -0.010299532 -0.0036186471 -198.12738 0 859700 -198.12738 -198.12738 -0.0002665485 0.017383496 -0.0054473207 -0.012735821 -198.12738 0 859800 -198.12738 -198.12738 0.00094023844 -0.00057917355 0.0022589521 0.0011409368 -198.12738 0 859887 -198.12738 -198.12738 1.5602129e-06 -8.5582181e-06 -8.0960583e-06 2.1334915e-05 -198.12738 0 Loop time of 40.631 on 1 procs for 1277 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.12679031 -198.127381405 -198.127381405 Force two-norm initial, final = 0.324399 7.89191e-07 Force max component initial, final = 0.233444 1.57868e-07 Final line search alpha, max atom move = 0.5 7.89341e-08 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.361 | 37.361 | 37.361 | 0.0 | 91.95 Neigh | 0.97797 | 0.97797 | 0.97797 | 0.0 | 2.41 Comm | 0.59158 | 0.59158 | 0.59158 | 0.0 | 1.46 Output | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.00 Modify | 0.0028052 | 0.0028052 | 0.0028052 | 0.0 | 0.01 Other | | 1.697 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 124 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859887 -198.08603 -198.08603 14.334531 -56.195079 21.37916 77.819512 -198.08603 0 859900 -198.08675 -198.08675 10.755774 9.2899988 6.6670253 16.310297 -198.08675 0 860000 -198.08692 -198.08692 -0.42906407 0.52418564 -2.1412035 0.32982566 -198.08692 0 860100 -198.08695 -198.08695 -0.11606644 0.26756316 -0.70501232 0.089249831 -198.08695 0 860200 -198.08695 -198.08695 -0.14651112 0.065109062 0.017049598 -0.52169203 -198.08695 0 860300 -198.08695 -198.08695 0.016918356 0.026480004 0.16230996 -0.13803489 -198.08695 0 860400 -198.08695 -198.08695 -0.12633324 -0.26799046 -0.27240338 0.16139412 -198.08695 0 860500 -198.08695 -198.08695 -0.0238989 -0.05934911 -0.063743847 0.051396258 -198.08695 0 860600 -198.08695 -198.08695 -0.11736687 -0.18108868 -0.13404851 -0.036963416 -198.08695 0 860700 -198.08695 -198.08695 -0.00062620548 0.00085015151 -0.00082876467 -0.0019000033 -198.08695 0 860800 -198.08695 -198.08695 0.01484076 0.015011613 -0.0025380527 0.032048719 -198.08695 0 860900 -198.08695 -198.08695 0.00019008823 0.00023545256 0.00024859946 8.6212684e-05 -198.08695 0 861000 -198.08695 -198.08695 6.1239964e-05 5.0011108e-05 7.0424129e-05 6.3284654e-05 -198.08695 0 861082 -198.08695 -198.08695 -5.1974084e-08 -5.2435135e-08 -4.4312991e-08 -5.9174124e-08 -198.08695 0 Loop time of 38.6348 on 1 procs for 1195 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.086030337 -198.086952784 -198.086952784 Force two-norm initial, final = 0.405256 3.80604e-10 Force max component initial, final = 0.317131 2.41107e-10 Final line search alpha, max atom move = 1 2.41107e-10 Iterations, force evaluations = 1195 2389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.984 | 34.984 | 34.984 | 0.0 | 90.55 Neigh | 1.5625 | 1.5625 | 1.5625 | 0.0 | 4.04 Comm | 0.60332 | 0.60332 | 0.60332 | 0.0 | 1.56 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.0026429 | 0.0026429 | 0.0026429 | 0.0 | 0.01 Other | | 1.481 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 180 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 : 861082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861082 -198.0418 -198.0418 13.860155 -60.721999 21.259448 81.043016 -198.0418 0 861100 -198.04269 -198.04269 -1.1902188 -3.5581401 3.5706388 -3.5831552 -198.04269 0 861200 -198.04284 -198.04284 -0.82299564 2.608483 0.12655584 -5.2040258 -198.04284 0 861300 -198.04285 -198.04285 -0.0079932533 -0.23869072 0.16415372 0.050557237 -198.04285 0 861400 -198.04285 -198.04285 0.12383223 0.074181531 0.051395188 0.24591996 -198.04285 0 861500 -198.04285 -198.04285 0.10274941 0.021048389 0.042021152 0.2451787 -198.04285 0 861600 -198.04285 -198.04285 -0.024485149 -0.028545485 -0.038689803 -0.0062201578 -198.04285 0 861700 -198.04285 -198.04285 0.0056756233 0.014112974 -0.0042162458 0.0071301414 -198.04285 0 861800 -198.04285 -198.04285 0.0019465831 0.0028991779 0.000900085 0.0020404864 -198.04285 0 861900 -198.04285 -198.04285 1.0915772e-05 -0.00025036005 0.00032180411 -3.8696741e-05 -198.04285 0 862000 -198.04285 -198.04285 3.1148206e-07 -3.053531e-08 5.0263037e-07 4.6235113e-07 -198.04285 0 862100 -198.04285 -198.04285 2.0663714e-08 6.7437324e-09 -3.6472259e-09 5.8894634e-08 -198.04285 0 862114 -198.04285 -198.04285 6.46369e-08 1.0187746e-07 5.039321e-08 4.1640031e-08 -198.04285 0 Loop time of 33.333 on 1 procs for 1032 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.041803345 -198.042853342 -198.042853342 Force two-norm initial, final = 0.426822 5.17334e-10 Force max component initial, final = 0.33031 4.15421e-10 Final line search alpha, max atom move = 1 4.15421e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.118 | 30.118 | 30.118 | 0.0 | 90.36 Neigh | 1.2509 | 1.2509 | 1.2509 | 0.0 | 3.75 Comm | 0.55968 | 0.55968 | 0.55968 | 0.0 | 1.68 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.039003 | 0.039003 | 0.039003 | 0.0 | 0.12 Other | | 1.365 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 152 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 : 862114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862114 -197.99771 -197.99771 15.433368 -59.122667 20.716375 84.706396 -197.99771 0 862200 -197.99872 -197.99872 2.1563961 3.6806203 1.7184772 1.0700907 -197.99872 0 862300 -197.99877 -197.99877 2.9578355 8.9908914 1.8340768 -1.9514618 -197.99877 0 862400 -197.99878 -197.99878 0.22584839 0.19982729 -0.25116963 0.72888751 -197.99878 0 862500 -197.99878 -197.99878 -0.10039193 -0.13832829 -0.1347623 -0.028085192 -197.99878 0 862600 -197.99878 -197.99878 -0.15992917 -0.29453888 -0.29653941 0.1112908 -197.99878 0 862700 -197.99878 -197.99878 -0.015085646 -0.12100527 -0.11097501 0.18672334 -197.99878 0 862800 -197.99878 -197.99878 -0.044866987 -0.16113185 -0.15019948 0.17673036 -197.99878 0 862900 -197.99878 -197.99878 0.042499333 0.0039580121 0.069709231 0.053830756 -197.99878 0 863000 -197.99878 -197.99878 0.015607125 -0.011236247 0.0052400339 0.052817587 -197.99878 0 863100 -197.99878 -197.99878 0.00072050312 -0.00057308648 0.00043082966 0.0023037662 -197.99878 0 863200 -197.99878 -197.99878 0.0023615082 0.0029126288 -0.0001753836 0.0043472794 -197.99878 0 863300 -197.99878 -197.99878 0.00090888633 0.0010178511 0.00090516657 0.0008036413 -197.99878 0 863400 -197.99878 -197.99878 -1.2393251e-08 -2.9757178e-09 -1.3576042e-08 -2.0627994e-08 -197.99878 0 863465 -197.99878 -197.99878 -2.9973885e-09 -3.2579938e-09 -1.18689e-09 -4.5472818e-09 -197.99878 0 Loop time of 43.5053 on 1 procs for 1351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.997711113 -197.998776462 -197.998776462 Force two-norm initial, final = 0.434518 8.05695e-11 Force max component initial, final = 0.345286 1.8533e-11 Final line search alpha, max atom move = 1 1.8533e-11 Iterations, force evaluations = 1351 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.673 | 39.673 | 39.673 | 0.0 | 91.19 Neigh | 1.793 | 1.793 | 1.793 | 0.0 | 4.12 Comm | 0.38266 | 0.38266 | 0.38266 | 0.0 | 0.88 Output | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.00 Modify | 0.0029511 | 0.0029511 | 0.0029511 | 0.0 | 0.01 Other | | 1.653 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 186 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863465 -197.95688 -197.95688 15.202666 -53.316745 18.685063 80.23968 -197.95688 0 863500 -197.95771 -197.95771 -1.4279418 8.1343575 -8.9703582 -3.4478246 -197.95771 0 863600 -197.95777 -197.95777 -2.5003523 -2.1212801 1.0156487 -6.3954256 -197.95777 0 863700 -197.9578 -197.9578 0.63033572 -0.068377605 1.7648192 0.1945656 -197.9578 0 863800 -197.95781 -197.95781 0.056746108 0.082938479 0.24278281 -0.15548297 -197.95781 0 863900 -197.95781 -197.95781 -0.13497856 -0.052451316 -0.052741309 -0.29974304 -197.95781 0 864000 -197.95781 -197.95781 -0.12659659 -0.070700994 -0.064427818 -0.24466096 -197.95781 0 864100 -197.95781 -197.95781 -0.07694583 -0.067363275 -0.067207326 -0.096266888 -197.95781 0 864200 -197.95781 -197.95781 0.07760303 0.18940855 0.22431372 -0.18091319 -197.95781 0 864300 -197.95781 -197.95781 0.062353876 0.11116569 0.11399996 -0.038104024 -197.95781 0 864400 -197.95781 -197.95781 0.047991331 0.10936554 0.090037105 -0.055428653 -197.95781 0 864500 -197.95781 -197.95781 0.011711271 0.03043016 0.026473025 -0.021769372 -197.95781 0 864600 -197.95781 -197.95781 0.015345014 0.01941242 0.043248594 -0.016625971 -197.95781 0 864700 -197.95781 -197.95781 -0.0041514092 0.0024648103 -0.0077426521 -0.0071763858 -197.95781 0 864800 -197.95781 -197.95781 0.005225761 0.010271104 0.0035851692 0.0018210103 -197.95781 0 864900 -197.95781 -197.95781 0.0024797429 0.0049828851 0.013882618 -0.011426274 -197.95781 0 865000 -197.95781 -197.95781 -4.4125416e-05 -2.198732e-05 -4.8906431e-05 -6.1482497e-05 -197.95781 0 865100 -197.95781 -197.95781 3.3616468e-07 7.4405305e-06 -1.327599e-06 -5.1044374e-06 -197.95781 0 865142 -197.95781 -197.95781 1.0144949e-06 7.867247e-07 4.7955525e-07 1.7772047e-06 -197.95781 0 Loop time of 54.375 on 1 procs for 1677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.956878849 -197.957807828 -197.957807828 Force two-norm initial, final = 0.404789 1.08596e-08 Force max component initial, final = 0.327127 7.24445e-09 Final line search alpha, max atom move = 1 7.24445e-09 Iterations, force evaluations = 1677 3353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.444 | 49.444 | 49.444 | 0.0 | 90.93 Neigh | 2.2178 | 2.2178 | 2.2178 | 0.0 | 4.08 Comm | 0.79872 | 0.79872 | 0.79872 | 0.0 | 1.47 Output | 0.00076628 | 0.00076628 | 0.00076628 | 0.0 | 0.00 Modify | 0.0037751 | 0.0037751 | 0.0037751 | 0.0 | 0.01 Other | | 1.91 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 274 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865142 -197.92174 -197.92174 12.585457 -46.068411 16.054244 67.770539 -197.92174 0 865200 -197.92237 -197.92237 -0.38240569 0.12119777 -2.6507533 1.3823385 -197.92237 0 865300 -197.92241 -197.92241 0.33208087 -0.13005143 0.35988583 0.7664082 -197.92241 0 865400 -197.92242 -197.92242 -0.23147178 -0.31659088 -0.19790455 -0.17991991 -197.92242 0 865500 -197.92242 -197.92242 -0.013729344 0.024655612 0.046884093 -0.11272774 -197.92242 0 865600 -197.92242 -197.92242 0.096966572 0.072656896 0.053279389 0.16496343 -197.92242 0 865700 -197.92242 -197.92242 0.12049865 0.033543537 0.097488092 0.23046433 -197.92242 0 865800 -197.92242 -197.92242 0.058260735 0.046690008 0.054728114 0.073364083 -197.92242 0 865900 -197.92242 -197.92242 -0.036659809 -0.030188592 -0.043813618 -0.035977218 -197.92242 0 866000 -197.92242 -197.92242 -0.015351583 -0.013836325 -0.01044271 -0.021775712 -197.92242 0 866100 -197.92242 -197.92242 -0.010125075 -0.0015086928 -0.0072190122 -0.021647521 -197.92242 0 866200 -197.92242 -197.92242 -0.0034061694 -0.0047673312 -0.0050559242 -0.00039525296 -197.92242 0 866271 -197.92242 -197.92242 0.007760124 0.011960193 -0.0033552904 0.01467547 -197.92242 0 Loop time of 37.7366 on 1 procs for 1129 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 = -197.921743875 -197.922417444 -197.922417444 Force two-norm initial, final = 0.344601 7.85315e-05 Force max component initial, final = 0.276332 5.98322e-05 Final line search alpha, max atom move = 1 5.98322e-05 Iterations, force evaluations = 1129 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.19 | 34.19 | 34.19 | 0.0 | 90.60 Neigh | 1.5331 | 1.5331 | 1.5331 | 0.0 | 4.06 Comm | 0.50563 | 0.50563 | 0.50563 | 0.0 | 1.34 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.0024989 | 0.0024989 | 0.0024989 | 0.0 | 0.01 Other | | 1.505 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 160 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866271 -197.89416 -197.89416 10.012514 -35.328926 11.554824 53.811645 -197.89416 0 866300 -197.89452 -197.89452 -5.0895344 -9.9333717 -1.5528672 -3.7823642 -197.89452 0 866400 -197.89457 -197.89457 0.20145491 -0.39902263 -1.9017663 2.9051536 -197.89457 0 866500 -197.89458 -197.89458 0.4403734 0.53538275 0.39172668 0.39401077 -197.89458 0 866600 -197.89458 -197.89458 -0.099410206 -0.14059426 -0.12724413 -0.03039222 -197.89458 0 866700 -197.89458 -197.89458 0.095399743 0.1633892 0.15389396 -0.031083933 -197.89458 0 866800 -197.89458 -197.89458 0.066127387 0.14214142 0.13136979 -0.075129053 -197.89458 0 866900 -197.89458 -197.89458 0.020741443 0.058173162 0.052733325 -0.048682158 -197.89458 0 867000 -197.89458 -197.89458 0.00048161815 0.010016497 0.0085656188 -0.017137261 -197.89458 0 867100 -197.89458 -197.89458 -0.0032561032 -0.010011049 -0.0035627232 0.0038054622 -197.89458 0 867200 -197.89458 -197.89458 -0.0049819422 -0.010407586 -0.012635597 0.0080973561 -197.89458 0 867300 -197.89458 -197.89458 0.0014204411 -0.0020481725 -0.0022911438 0.0086006395 -197.89458 0 867400 -197.89458 -197.89458 -0.0019716439 -0.0040845595 -0.0040867347 0.0022563625 -197.89458 0 867500 -197.89458 -197.89458 0.00016286045 -0.00044392907 0.001392932 -0.00046042156 -197.89458 0 867600 -197.89458 -197.89458 0.00015379465 0.00042445274 0.00018812101 -0.00015118982 -197.89458 0 867679 -197.89458 -197.89458 -4.9354466e-07 -5.9464673e-06 3.9469053e-06 5.1892805e-07 -197.89458 0 Loop time of 46.9406 on 1 procs for 1408 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.894158914 -197.894577283 -197.894577283 Force two-norm initial, final = 0.269967 8.62204e-07 Force max component initial, final = 0.219443 2.0908e-07 Final line search alpha, max atom move = 0.5 1.0454e-07 Iterations, force evaluations = 1408 2815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.997 | 42.997 | 42.997 | 0.0 | 91.60 Neigh | 1.267 | 1.267 | 1.267 | 0.0 | 2.70 Comm | 0.77131 | 0.77131 | 0.77131 | 0.0 | 1.64 Output | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.00 Modify | 0.044501 | 0.044501 | 0.044501 | 0.0 | 0.09 Other | | 1.86 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 145 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 : 867679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867679 -197.87542 -197.87542 6.9692804 -23.192308 7.4367268 36.663422 -197.87542 0 867700 -197.87558 -197.87558 -2.9283945 -2.5007098 -5.667284 -0.61718975 -197.87558 0 867800 -197.87561 -197.87561 0.78303215 0.97036334 0.32017288 1.0585602 -197.87561 0 867900 -197.87561 -197.87561 -0.10793055 -0.1788888 -0.16873187 0.023829018 -197.87561 0 868000 -197.87561 -197.87561 -0.12101751 -0.23530546 -0.22693578 0.099188695 -197.87561 0 868100 -197.87561 -197.87561 0.13710238 0.16086221 0.075992805 0.17445212 -197.87561 0 868200 -197.87561 -197.87561 0.078324111 0.098743301 0.080547811 0.055681221 -197.87561 0 868300 -197.87561 -197.87561 0.01059122 0.017686981 0.018253556 -0.0041668788 -197.87561 0 868400 -197.87561 -197.87561 0.019517624 0.006790093 0.027362657 0.024400122 -197.87561 0 868500 -197.87561 -197.87561 0.010570911 -0.015055139 -0.0046769749 0.051444847 -197.87561 0 868600 -197.87561 -197.87561 0.00025415954 -0.00014574815 8.72659e-07 0.0009073541 -197.87561 0 868700 -197.87561 -197.87561 0.00036733309 0.00032982292 0.0013440115 -0.00057183512 -197.87561 0 868736 -197.87561 -197.87561 -5.946914e-07 1.5007358e-05 -5.1940585e-06 -1.1597374e-05 -197.87561 0 Loop time of 34.8517 on 1 procs for 1057 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.875416296 -197.875611567 -197.875611567 Force two-norm initial, final = 0.181782 2.23977e-06 Force max component initial, final = 0.149528 6.46529e-07 Final line search alpha, max atom move = 0.5 3.23264e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.231 | 32.231 | 32.231 | 0.0 | 92.48 Neigh | 0.38892 | 0.38892 | 0.38892 | 0.0 | 1.12 Comm | 0.50928 | 0.50928 | 0.50928 | 0.0 | 1.46 Output | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.00 Modify | 0.035665 | 0.035665 | 0.035665 | 0.0 | 0.10 Other | | 1.686 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 868736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868736 -197.86632 -197.86632 3.8959989 -11.641354 4.4456276 18.883723 -197.86632 0 868800 -197.86637 -197.86637 0.53911027 0.41193983 0.15248513 1.0529058 -197.86637 0 868900 -197.86637 -197.86637 -0.020172104 0.087532845 0.081592193 -0.22964135 -197.86637 0 869000 -197.86637 -197.86637 -0.0019132337 -0.10342765 0.082199208 0.015488737 -197.86637 0 869100 -197.86637 -197.86637 -0.03554738 -0.037610515 -0.031816262 -0.037215364 -197.86637 0 869200 -197.86637 -197.86637 -0.080831262 -0.043453538 -0.033967486 -0.16507276 -197.86637 0 869300 -197.86637 -197.86637 -0.066484715 -0.045410818 -0.040844522 -0.1131988 -197.86637 0 869400 -197.86637 -197.86637 -0.02205602 -0.013284969 -0.0082820029 -0.044601089 -197.86637 0 869500 -197.86637 -197.86637 0.014215182 -0.0067876276 0.01982353 0.029609645 -197.86637 0 869600 -197.86637 -197.86637 -0.0080258148 -0.0057864254 -0.013539349 -0.0047516695 -197.86637 0 869700 -197.86637 -197.86637 0.00024544556 0.00024209834 0.00029042756 0.00020381078 -197.86637 0 869748 -197.86637 -197.86637 -1.4355253e-06 -5.1202067e-05 -6.4957866e-06 5.3391278e-05 -197.86637 0 Loop time of 33.3344 on 1 procs for 1012 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.866322418 -197.866373489 -197.866373489 Force two-norm initial, final = 0.0934072 6.60715e-07 Force max component initial, final = 0.0770204 2.1776e-07 Final line search alpha, max atom move = 0.5 1.0888e-07 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.459 | 31.459 | 31.459 | 0.0 | 94.37 Neigh | 0.21929 | 0.21929 | 0.21929 | 0.0 | 0.66 Comm | 0.38041 | 0.38041 | 0.38041 | 0.0 | 1.14 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.02311 | 0.02311 | 0.02311 | 0.0 | 0.07 Other | | 1.252 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 869748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869748 -197.86732 -197.86732 -0.36564214 0.95460355 -0.52669344 -1.5248365 -197.86732 0 869800 -197.86732 -197.86732 0.18245317 0.22658262 -0.00099325959 0.32177014 -197.86732 0 869900 -197.86732 -197.86732 -0.12265765 -0.23045493 -0.21504407 0.077526059 -197.86732 0 870000 -197.86732 -197.86732 -0.061544783 -0.14768196 -0.12413451 0.087182124 -197.86732 0 870100 -197.86732 -197.86732 0.0097254892 0.0028360403 0.0042392273 0.0221012 -197.86732 0 870200 -197.86732 -197.86732 0.1102615 0.068167772 0.077432678 0.18518405 -197.86732 0 870300 -197.86732 -197.86732 0.095073009 0.059682716 0.067383957 0.15815235 -197.86732 0 870400 -197.86732 -197.86732 0.084811929 0.059736289 0.064871147 0.12982835 -197.86732 0 870500 -197.86732 -197.86732 -0.011928889 -0.027656592 -0.013391959 0.0052618837 -197.86732 0 870600 -197.86732 -197.86732 -0.01175023 -0.020452618 -0.017385363 0.0025872919 -197.86732 0 870700 -197.86732 -197.86732 -0.010387951 -0.016899873 -0.015774094 0.0015101149 -197.86732 0 870800 -197.86732 -197.86732 -0.0087945374 -0.014868949 -0.013900717 0.002386054 -197.86732 0 870900 -197.86732 -197.86732 -2.6877737e-05 -2.9498838e-05 -2.2232416e-05 -2.8901958e-05 -197.86732 0 871000 -197.86732 -197.86732 1.3919469e-08 4.2160646e-09 2.2740446e-08 1.4801897e-08 -197.86732 0 871041 -197.86732 -197.86732 -6.6572265e-10 2.4447652e-10 -7.798616e-09 5.5569715e-09 -197.86732 0 Loop time of 41.8022 on 1 procs for 1293 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 = -197.86731673 -197.867321063 -197.867321063 Force two-norm initial, final = 0.00877795 4.47616e-11 Force max component initial, final = 0.00621954 3.18092e-11 Final line search alpha, max atom move = 1 3.18092e-11 Iterations, force evaluations = 1293 2585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.4 | 39.4 | 39.4 | 0.0 | 94.25 Neigh | 0.042227 | 0.042227 | 0.042227 | 0.0 | 0.10 Comm | 0.6174 | 0.6174 | 0.6174 | 0.0 | 1.48 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.0029907 | 0.0029907 | 0.0029907 | 0.0 | 0.01 Other | | 1.739 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871041 -197.87835 -197.87835 -3.3089633 13.104755 -2.7951625 -20.236482 -197.87835 0 871100 -197.87841 -197.87841 -0.67851757 1.037791 0.75939699 -3.8327407 -197.87841 0 871200 -197.87841 -197.87841 -0.37427328 -0.098242135 -0.021066678 -1.003511 -197.87841 0 871300 -197.87841 -197.87841 -0.039792543 -0.0075940222 0.011762897 -0.1235465 -197.87841 0 871400 -197.87841 -197.87841 0.026789487 -0.062646959 0.029934434 0.11308099 -197.87841 0 871500 -197.87841 -197.87841 -0.059043734 -0.098628932 -0.13004784 0.051545573 -197.87841 0 871600 -197.87841 -197.87841 -0.07251407 -0.1578061 -0.14471737 0.084981261 -197.87841 0 871700 -197.87841 -197.87841 -0.049921748 -0.13413606 -0.092464254 0.076835067 -197.87841 0 871800 -197.87841 -197.87841 0.050938513 0.039811123 -0.039059202 0.15206362 -197.87841 0 871900 -197.87841 -197.87841 0.012439118 0.013495264 0.0086318581 0.015190233 -197.87841 0 872000 -197.87841 -197.87841 -0.0029479684 -0.0014135579 -0.00086786019 -0.0065624872 -197.87841 0 872100 -197.87841 -197.87841 -0.00081009514 -0.0034370993 -0.0024978998 0.0035047137 -197.87841 0 872174 -197.87841 -197.87841 -0.0017493152 -0.0028501671 -0.00098421534 -0.0014135633 -197.87841 0 Loop time of 37.6019 on 1 procs for 1133 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 = -197.87834623 -197.878411666 -197.878411666 Force two-norm initial, final = 0.100358 1.56917e-05 Force max component initial, final = 0.0825408 1.16241e-05 Final line search alpha, max atom move = 1 1.16241e-05 Iterations, force evaluations = 1133 2266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.982 | 34.982 | 34.982 | 0.0 | 93.03 Neigh | 0.70605 | 0.70605 | 0.70605 | 0.0 | 1.88 Comm | 0.50187 | 0.50187 | 0.50187 | 0.0 | 1.33 Output | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.00 Modify | 0.039261 | 0.039261 | 0.039261 | 0.0 | 0.10 Other | | 1.373 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 872174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872174 -197.89892 -197.89892 -6.5302505 25.565648 -7.0013166 -38.155083 -197.89892 0 872200 -197.89912 -197.89912 1.0390773 1.5071505 -0.18968525 1.7997667 -197.89912 0 872300 -197.89913 -197.89913 0.59119222 -0.13941613 0.49931308 1.4136797 -197.89913 0 872400 -197.89914 -197.89914 0.15791325 0.21505351 0.22063949 0.038046745 -197.89914 0 872500 -197.89914 -197.89914 0.05181132 0.10445705 0.082840693 -0.031863783 -197.89914 0 872600 -197.89914 -197.89914 -0.019398436 0.034307107 0.012877701 -0.10538012 -197.89914 0 872700 -197.89914 -197.89914 -0.0080029027 -0.0037382357 -0.0039827951 -0.016287677 -197.89914 0 872800 -197.89914 -197.89914 0.07057758 0.15178324 0.14039923 -0.080449735 -197.89914 0 872900 -197.89914 -197.89914 0.016448348 0.024649467 0.023499317 0.0011962594 -197.89914 0 873000 -197.89914 -197.89914 0.018387754 0.043463861 0.03983577 -0.02813637 -197.89914 0 873056 -197.89914 -197.89914 0.0033910085 0.0059806302 0.0056117039 -0.0014193086 -197.89914 0 Loop time of 29.6333 on 1 procs for 882 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 = -197.898918823 -197.899138001 -197.899138001 Force two-norm initial, final = 0.191861 3.43415e-05 Force max component initial, final = 0.155621 2.43883e-05 Final line search alpha, max atom move = 1 2.43883e-05 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.907 | 27.907 | 27.907 | 0.0 | 94.18 Neigh | 0.47417 | 0.47417 | 0.47417 | 0.0 | 1.60 Comm | 0.43585 | 0.43585 | 0.43585 | 0.0 | 1.47 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.022536 | 0.022536 | 0.022536 | 0.0 | 0.08 Other | | 0.7931 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 873056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873056 -197.9281 -197.9281 -11.13638 35.778383 -12.666268 -56.521254 -197.9281 0 873100 -197.92851 -197.92851 6.9140071 8.5610546 1.9388895 10.242077 -197.92851 0 873200 -197.92855 -197.92855 0.53746785 -1.8989327 -1.7723783 5.2837145 -197.92855 0 873300 -197.92856 -197.92856 0.06200398 0.077482278 -0.026804219 0.13533388 -197.92856 0 873400 -197.92856 -197.92856 -0.10782092 -0.16527352 -0.15539082 -0.002798421 -197.92856 0 873500 -197.92856 -197.92856 0.041122463 0.068839769 0.0672799 -0.012752281 -197.92856 0 873600 -197.92856 -197.92856 0.06064884 0.11486471 0.11276763 -0.045685824 -197.92856 0 873700 -197.92856 -197.92856 0.037873445 0.078941489 0.074115063 -0.039436218 -197.92856 0 873800 -197.92856 -197.92856 -0.021294372 -0.0016529252 -0.018165225 -0.044064965 -197.92856 0 873900 -197.92856 -197.92856 -0.030097431 -0.017042872 -0.018883091 -0.054366332 -197.92856 0 874000 -197.92856 -197.92856 -0.00947049 -0.045132322 -0.040358769 0.057079621 -197.92856 0 874100 -197.92856 -197.92856 0.01050257 0.00051888906 0.013854795 0.017134025 -197.92856 0 874200 -197.92856 -197.92856 -0.0078865619 -0.018290446 0.0034334029 -0.0088026427 -197.92856 0 874300 -197.92856 -197.92856 0.0026284953 0.0091428092 0.0059655215 -0.0072228449 -197.92856 0 874400 -197.92856 -197.92856 2.163965e-05 0.00031444025 0.00021874616 -0.00046826746 -197.92856 0 874500 -197.92856 -197.92856 2.469936e-06 -1.2345658e-05 1.5026006e-05 4.7294595e-06 -197.92856 0 874600 -197.92856 -197.92856 1.1963664e-06 5.7174424e-06 -4.2258094e-06 2.0974661e-06 -197.92856 0 874700 -197.92856 -197.92856 1.508699e-07 1.2055422e-07 2.9382653e-07 3.8228935e-08 -197.92856 0 874800 -197.92856 -197.92856 4.0720798e-08 -1.1276471e-07 2.3368799e-07 1.239114e-09 -197.92856 0 874898 -197.92856 -197.92856 -5.9552651e-10 1.4763979e-09 -1.8756423e-09 -1.3873351e-09 -197.92856 0 Loop time of 61.3792 on 1 procs for 1842 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 = -197.92809834 -197.928556419 -197.928556419 Force two-norm initial, final = 0.280916 2.23985e-11 Force max component initial, final = 0.230515 7.64941e-12 Final line search alpha, max atom move = 1 7.64941e-12 Iterations, force evaluations = 1842 3682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.704 | 56.704 | 56.704 | 0.0 | 92.38 Neigh | 1.4186 | 1.4186 | 1.4186 | 0.0 | 2.31 Comm | 0.70523 | 0.70523 | 0.70523 | 0.0 | 1.15 Output | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.00 Modify | 0.024662 | 0.024662 | 0.024662 | 0.0 | 0.04 Other | | 2.526 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 142 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 : 874898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874898 -197.96446 -197.96446 -12.648913 45.565286 -15.56306 -67.948965 -197.96446 0 874900 -197.96455 -197.96455 -4.4105262 -10.987212 8.0556261 -10.299992 -197.96455 0 875000 -197.96514 -197.96514 -0.39383428 -1.3775404 -0.70432628 0.90036379 -197.96514 0 875100 -197.96516 -197.96516 -0.8886327 -0.035999312 -0.59305881 -2.03684 -197.96516 0 875200 -197.96517 -197.96517 0.084573551 0.078354196 0.048418421 0.12694804 -197.96517 0 875300 -197.96517 -197.96517 0.12422035 0.19431005 0.18204603 -0.0036950284 -197.96517 0 875400 -197.96517 -197.96517 -0.079605803 -0.16220835 -0.17084897 0.094239906 -197.96517 0 875500 -197.96517 -197.96517 0.026364378 0.037826641 0.032016333 0.0092501583 -197.96517 0 875600 -197.96517 -197.96517 0.017476933 0.010171468 0.010991727 0.031267604 -197.96517 0 875700 -197.96517 -197.96517 -0.049070955 -0.024697032 -0.031444183 -0.09107165 -197.96517 0 875800 -197.96517 -197.96517 0.0056013346 0.0025838502 0.0026372409 0.011582913 -197.96517 0 875835 -197.96517 -197.96517 -0.00032857743 -0.0011756462 -0.0028169167 0.0030068306 -197.96517 0 Loop time of 31.9693 on 1 procs for 937 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 = -197.964464624 -197.965165833 -197.965165833 Force two-norm initial, final = 0.343674 2.49761e-05 Force max component initial, final = 0.277091 1.2263e-05 Final line search alpha, max atom move = 1 1.2263e-05 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.727 | 28.727 | 28.727 | 0.0 | 89.86 Neigh | 1.4798 | 1.4798 | 1.4798 | 0.0 | 4.63 Comm | 0.46781 | 0.46781 | 0.46781 | 0.0 | 1.46 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0020809 | 0.0020809 | 0.0020809 | 0.0 | 0.01 Other | | 1.293 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 142 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 : 875835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875835 -198.00605 -198.00605 -14.735981 51.798425 -18.196958 -77.809409 -198.00605 0 875900 -198.00692 -198.00692 0.54964887 0.83456112 0.83835548 -0.023970006 -198.00692 0 876000 -198.00696 -198.00696 -0.085347324 -0.30477598 0.49998092 -0.45124691 -198.00696 0 876100 -198.00697 -198.00697 -0.28478371 0.3780913 -0.5132548 -0.71918764 -198.00697 0 876200 -198.00697 -198.00697 -0.0027114127 0.17209017 0.094827828 -0.27505223 -198.00697 0 876300 -198.00697 -198.00697 -0.064820092 -0.040646278 -0.026137583 -0.12767642 -198.00697 0 876400 -198.00697 -198.00697 -0.067344381 -0.028871867 -0.048560941 -0.12460033 -198.00697 0 876500 -198.00697 -198.00697 -0.06936858 -0.039212444 -0.044620244 -0.12427305 -198.00697 0 876600 -198.00697 -198.00697 0.082914571 -0.11095809 0.060628229 0.29907358 -198.00697 0 876700 -198.00697 -198.00697 -0.035528569 -0.037051914 -0.032199197 -0.037334594 -198.00697 0 876800 -198.00697 -198.00697 0.0013586474 -0.00058744611 -0.0017722421 0.0064356304 -198.00697 0 876900 -198.00697 -198.00697 -0.0043868962 -0.0037731971 -0.0071427454 -0.0022447459 -198.00697 0 877000 -198.00697 -198.00697 0.0096455039 0.0074100261 0.013951549 0.0075749367 -198.00697 0 877100 -198.00697 -198.00697 -6.2174424e-05 -5.3377275e-05 -3.3654159e-06 -0.00012978058 -198.00697 0 877107 -198.00697 -198.00697 -6.3219742e-05 0.00044852578 -7.6640974e-05 -0.00056154403 -198.00697 0 Loop time of 42.0883 on 1 procs for 1272 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 = -198.006047969 -198.006968525 -198.006968525 Force two-norm initial, final = 0.392883 3.001e-06 Force max component initial, final = 0.31726 2.28995e-06 Final line search alpha, max atom move = 1 2.28995e-06 Iterations, force evaluations = 1272 2543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.15 | 38.15 | 38.15 | 0.0 | 90.64 Neigh | 1.7199 | 1.7199 | 1.7199 | 0.0 | 4.09 Comm | 0.67387 | 0.67387 | 0.67387 | 0.0 | 1.60 Output | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.00 Modify | 0.0028484 | 0.0028484 | 0.0028484 | 0.0 | 0.01 Other | | 1.541 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 176 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877107 -198.05029 -198.05029 -15.19342 55.361607 -20.140078 -80.801789 -198.05029 0 877200 -198.05126 -198.05126 2.577134 2.8637215 5.8303578 -0.96267735 -198.05126 0 877300 -198.05132 -198.05132 -1.1522082 -2.2181024 -2.9909107 1.7523884 -198.05132 0 877400 -198.05134 -198.05134 -0.066445236 -0.44941919 0.063471474 0.18661201 -198.05134 0 877500 -198.05134 -198.05134 0.099942263 0.10109575 -0.023716233 0.22244727 -198.05134 0 877600 -198.05134 -198.05134 0.14336041 0.30183823 0.28262307 -0.15438009 -198.05134 0 877700 -198.05134 -198.05134 0.044507821 0.057999127 0.010399116 0.065125221 -198.05134 0 877800 -198.05134 -198.05134 -0.0022033091 0.00087127102 -0.0092860008 0.0018048024 -198.05134 0 877900 -198.05134 -198.05134 0.025132133 0.045289153 0.021218738 0.0088885077 -198.05134 0 878000 -198.05134 -198.05134 0.0016164625 0.0013689568 0.00098639026 0.0024940404 -198.05134 0 878100 -198.05134 -198.05134 3.817257e-05 -0.00016222762 -0.00034317442 0.00061991974 -198.05134 0 878155 -198.05134 -198.05134 2.4350727e-08 2.5771623e-08 1.7967108e-08 2.9313449e-08 -198.05134 0 Loop time of 35.0691 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.050288961 -198.051338417 -198.051338417 Force two-norm initial, final = 0.412589 3.54715e-09 Force max component initial, final = 0.329412 7.09927e-10 Final line search alpha, max atom move = 0.5 3.54963e-10 Iterations, force evaluations = 1048 2095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.59 | 30.59 | 30.59 | 0.0 | 87.23 Neigh | 2.5247 | 2.5247 | 2.5247 | 0.0 | 7.20 Comm | 0.64689 | 0.64689 | 0.64689 | 0.0 | 1.84 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.0023787 | 0.0023787 | 0.0023787 | 0.0 | 0.01 Other | | 1.304 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 273 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 878155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878155 -198.09408 -198.09408 -12.391415 58.168981 -20.480108 -74.863119 -198.09408 0 878200 -198.09502 -198.09502 0.92721162 6.3431302 6.715806 -10.277301 -198.09502 0 878300 -198.09507 -198.09507 1.1460923 1.0478534 1.7448541 0.64556947 -198.09507 0 878400 -198.09508 -198.09508 -0.50580002 -0.56728793 -0.90977536 -0.04033676 -198.09508 0 878500 -198.09508 -198.09508 -0.048207692 -0.10903526 -0.039624144 0.0040363264 -198.09508 0 878600 -198.09508 -198.09508 -0.012585804 -0.025287253 -0.028252827 0.015782667 -198.09508 0 878700 -198.09508 -198.09508 -0.0079237126 -0.0097310396 -0.0017067625 -0.012333336 -198.09508 0 878800 -198.09508 -198.09508 0.065547167 0.13614069 0.12354344 -0.063042633 -198.09508 0 878900 -198.09508 -198.09508 -0.052085952 -0.2169565 0.058842688 0.0018559557 -198.09508 0 879000 -198.09508 -198.09508 -0.0028759532 -0.0028904226 -0.0073816104 0.0016441732 -198.09508 0 879100 -198.09508 -198.09508 0.0008889953 -0.011663712 0.0036274157 0.010703282 -198.09508 0 879200 -198.09508 -198.09508 0.0024504913 0.0024105992 -0.00069061129 0.0056314861 -198.09508 0 879300 -198.09508 -198.09508 0.0016104719 -0.001633783 0.0080818817 -0.0016166831 -198.09508 0 879400 -198.09508 -198.09508 -0.0020918926 -0.0045214779 -0.0010608111 -0.00069338877 -198.09508 0 879500 -198.09508 -198.09508 -9.412229e-05 -0.00078572437 -0.00071087767 0.0012142352 -198.09508 0 879574 -198.09508 -198.09508 5.8009323e-06 1.7072767e-05 -3.4048271e-06 3.7348572e-06 -198.09508 0 Loop time of 45.4951 on 1 procs for 1419 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 = -198.094084714 -198.095079343 -198.095079343 Force two-norm initial, final = 0.400212 8.2301e-07 Force max component initial, final = 0.305153 1.79181e-07 Final line search alpha, max atom move = 0.5 8.95906e-08 Iterations, force evaluations = 1419 2837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.236 | 41.236 | 41.236 | 0.0 | 90.64 Neigh | 1.3173 | 1.3173 | 1.3173 | 0.0 | 2.90 Comm | 0.75982 | 0.75982 | 0.75982 | 0.0 | 1.67 Output | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.00 Modify | 0.044004 | 0.044004 | 0.044004 | 0.0 | 0.10 Other | | 2.138 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 152 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 879574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879574 -198.13356 -198.13356 -11.876287 54.202911 -20.624356 -69.207417 -198.13356 0 879600 -198.13425 -198.13425 -0.78994689 0.80437775 -0.55209112 -2.6221273 -198.13425 0 879700 -198.13436 -198.13436 -1.1380455 -0.52015264 -0.64267742 -2.2513063 -198.13436 0 879800 -198.13438 -198.13438 -0.20775436 0.37144499 -0.70545479 -0.28925328 -198.13438 0 879900 -198.13438 -198.13438 0.30426117 -0.083819351 0.24544758 0.75115527 -198.13438 0 880000 -198.13438 -198.13438 -0.12619348 -0.24767381 -0.23160878 0.10070215 -198.13438 0 880100 -198.13439 -198.13439 -0.076050602 -0.16614475 -0.1735359 0.11152884 -198.13439 0 880200 -198.13439 -198.13439 -0.051450069 -0.13529233 -0.12259163 0.10353375 -198.13439 0 880300 -198.13439 -198.13439 -0.00041308652 0.045995341 -0.053553638 0.0063190369 -198.13439 0 880400 -198.13439 -198.13439 0.024320741 0.023527969 0.027061829 0.022372426 -198.13439 0 880500 -198.13439 -198.13439 -0.0048115074 0.0017528443 0.020967174 -0.03715454 -198.13439 0 880600 -198.13439 -198.13439 0.0050222017 0.0030792118 0.0035660424 0.0084213508 -198.13439 0 880655 -198.13439 -198.13439 0.0019519251 0.003041895 -0.00034183742 0.0031557176 -198.13439 0 Loop time of 34.6785 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.133558209 -198.134385283 -198.134385283 Force two-norm initial, final = 0.372257 1.82951e-05 Force max component initial, final = 0.282063 1.28635e-05 Final line search alpha, max atom move = 1 1.28635e-05 Iterations, force evaluations = 1081 2161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.603 | 31.603 | 31.603 | 0.0 | 91.13 Neigh | 0.84415 | 0.84415 | 0.84415 | 0.0 | 2.43 Comm | 0.73333 | 0.73333 | 0.73333 | 0.0 | 2.11 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.022829 | 0.022829 | 0.022829 | 0.0 | 0.07 Other | | 1.475 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 137 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 : 880655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880655 -198.16488 -198.16488 -10.193104 45.65512 -20.392259 -55.842173 -198.16488 0 880700 -198.16538 -198.16538 -2.0723595 -1.5335266 0.60742609 -5.2909781 -198.16538 0 880800 -198.16541 -198.16541 0.43583886 0.18051016 0.18288391 0.94412251 -198.16541 0 880900 -198.16542 -198.16542 -0.056836993 -0.0065062856 -0.0057158836 -0.15828881 -198.16542 0 881000 -198.16542 -198.16542 -0.17514267 -0.070338273 -0.070717276 -0.38437245 -198.16542 0 881100 -198.16542 -198.16542 0.20380821 0.079039738 0.078657773 0.45372711 -198.16542 0 881200 -198.16542 -198.16542 0.13540518 0.067959393 0.069206364 0.26904977 -198.16542 0 881300 -198.16542 -198.16542 0.11683234 0.06784595 0.068155043 0.21449603 -198.16542 0 881400 -198.16542 -198.16542 -0.00045644091 0.0034265561 -0.003502534 -0.0012933448 -198.16542 0 881500 -198.16542 -198.16542 0.0024880045 0.0051692999 0.0017712047 0.00052350873 -198.16542 0 881600 -198.16542 -198.16542 0.0012479505 0.0049178819 0.0046720133 -0.0058460436 -198.16542 0 881700 -198.16542 -198.16542 0.00097409725 0.0033302353 0.0032948834 -0.0037028269 -198.16542 0 881800 -198.16542 -198.16542 -0.0008473758 0.0018384407 -0.0017438363 -0.0026367318 -198.16542 0 881848 -198.16542 -198.16542 -0.00011644941 -0.0016010294 -0.00062870263 0.0018803838 -198.16542 0 Loop time of 38.2466 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 = -198.164878124 -198.165417232 -198.165417232 Force two-norm initial, final = 0.308709 1.05673e-05 Force max component initial, final = 0.227565 7.66382e-06 Final line search alpha, max atom move = 1 7.66382e-06 Iterations, force evaluations = 1193 2385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.874 | 34.874 | 34.874 | 0.0 | 91.18 Neigh | 1.3884 | 1.3884 | 1.3884 | 0.0 | 3.63 Comm | 0.47255 | 0.47255 | 0.47255 | 0.0 | 1.24 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.023102 | 0.023102 | 0.023102 | 0.0 | 0.06 Other | | 1.488 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 126 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 : 881848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881848 -198.18429 -198.18429 -6.5790364 34.194419 -17.867099 -36.064429 -198.18429 0 881900 -198.18451 -198.18451 -5.0346427 -7.8155842 -1.5867025 -5.7016415 -198.18451 0 882000 -198.18453 -198.18453 1.3704903 2.2070584 0.63117236 1.27324 -198.18453 0 882100 -198.18453 -198.18453 0.41274233 0.36738258 0.4853326 0.38551179 -198.18453 0 882200 -198.18453 -198.18453 0.043864923 0.019694172 0.019366509 0.092534087 -198.18453 0 882300 -198.18453 -198.18453 -0.20937704 -0.16778522 -0.062283325 -0.39806256 -198.18453 0 882400 -198.18453 -198.18453 0.029616668 -0.0011576519 0.056804954 0.033202701 -198.18453 0 882500 -198.18453 -198.18453 0.0088569615 0.010237027 0.023308857 -0.0069749992 -198.18453 0 882600 -198.18453 -198.18453 -0.01239458 -0.011219681 -0.011667776 -0.014296283 -198.18453 0 882700 -198.18453 -198.18453 4.1813513e-06 -1.1577177e-05 -1.6195092e-05 4.0316322e-05 -198.18453 0 882773 -198.18453 -198.18453 -4.5666669e-08 -4.7949326e-08 -4.9970463e-08 -3.9080218e-08 -198.18453 0 Loop time of 29.3586 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.184293225 -198.184534206 -198.184534206 Force two-norm initial, final = 0.217067 5.51334e-10 Force max component initial, final = 0.146954 2.03656e-10 Final line search alpha, max atom move = 0.5 1.01828e-10 Iterations, force evaluations = 925 1849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.757 | 26.757 | 26.757 | 0.0 | 91.14 Neigh | 0.9775 | 0.9775 | 0.9775 | 0.0 | 3.33 Comm | 0.48135 | 0.48135 | 0.48135 | 0.0 | 1.64 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0020204 | 0.0020204 | 0.0020204 | 0.0 | 0.01 Other | | 1.14 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 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 : 882773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882773 -198.18906 -198.18906 0.38766375 20.998377 -14.136276 -5.6991097 -198.18906 0 882800 -198.18908 -198.18908 0.013160755 -0.55670039 0.29747502 0.29870763 -198.18908 0 882900 -198.18909 -198.18909 -0.12644023 -0.25405832 -0.27316503 0.14790265 -198.18909 0 883000 -198.18909 -198.18909 -0.044450962 -0.18371767 -0.20021728 0.25058206 -198.18909 0 883100 -198.18909 -198.18909 -0.024047732 -0.0026746861 -0.044356371 -0.025112138 -198.18909 0 883200 -198.18909 -198.18909 -0.00088630835 -0.052449558 0.048881913 0.0009087207 -198.18909 0 883300 -198.18909 -198.18909 -0.0018048475 0.0017313375 -0.0065632827 -0.00058259725 -198.18909 0 883400 -198.18909 -198.18909 -0.00013427421 0.002694044 -0.0031949382 9.8071529e-05 -198.18909 0 883500 -198.18909 -198.18909 -0.0010934403 -0.0013361294 -0.0012733622 -0.00067082923 -198.18909 0 883600 -198.18909 -198.18909 -1.7652785e-06 2.3781068e-06 3.5554826e-06 -1.1229425e-05 -198.18909 0 883668 -198.18909 -198.18909 1.140637e-08 7.2571704e-08 -1.0656236e-08 -2.7696359e-08 -198.18909 0 Loop time of 27.6803 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.189060575 -198.189086614 -198.189086614 Force two-norm initial, final = 0.106117 3.34253e-10 Force max component initial, final = 0.0855652 2.95681e-10 Final line search alpha, max atom move = 1 2.95681e-10 Iterations, force evaluations = 895 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.212 | 26.212 | 26.212 | 0.0 | 94.70 Neigh | 0.16675 | 0.16675 | 0.16675 | 0.0 | 0.60 Comm | 0.32486 | 0.32486 | 0.32486 | 0.0 | 1.17 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0020142 | 0.0020142 | 0.0020142 | 0.0 | 0.01 Other | | 0.9742 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 883668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883668 -198.17778 -198.17778 3.2412244 2.5735961 -11.129166 18.279243 -198.17778 0 883700 -198.17784 -198.17784 -0.096491908 -0.85852037 -0.13112731 0.70017196 -198.17784 0 883800 -198.17785 -198.17785 0.41040104 0.6160514 0.60151088 0.01364085 -198.17785 0 883900 -198.17785 -198.17785 0.27174279 0.45759694 0.48315855 -0.12552712 -198.17785 0 884000 -198.17785 -198.17785 0.17351448 0.34177937 0.33023278 -0.1514687 -198.17785 0 884100 -198.17785 -198.17785 0.096722352 0.087975329 0.1163811 0.085810631 -198.17785 0 884200 -198.17785 -198.17785 -0.026939272 -0.0055477044 -0.036548309 -0.038721801 -198.17785 0 884300 -198.17785 -198.17785 0.0045874809 -0.0085723746 0.0031532371 0.01918158 -198.17785 0 884400 -198.17785 -198.17785 -0.0002170252 -0.003249617 -0.0035390844 0.0061376258 -198.17785 0 884500 -198.17785 -198.17785 -2.6634966e-06 -4.4069306e-06 -4.7198656e-06 1.1363064e-06 -198.17785 0 884544 -198.17785 -198.17785 1.5752023e-07 1.478934e-07 1.6915774e-07 1.5550956e-07 -198.17785 0 Loop time of 27.409 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.177781096 -198.177852621 -198.177852621 Force two-norm initial, final = 0.0895162 1.11888e-09 Force max component initial, final = 0.0744853 6.89351e-10 Final line search alpha, max atom move = 1 6.89351e-10 Iterations, force evaluations = 876 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.473 | 25.473 | 25.473 | 0.0 | 92.94 Neigh | 0.45304 | 0.45304 | 0.45304 | 0.0 | 1.65 Comm | 0.33492 | 0.33492 | 0.33492 | 0.0 | 1.22 Output | 0.00035238 | 0.00035238 | 0.00035238 | 0.0 | 0.00 Modify | 0.0020268 | 0.0020268 | 0.0020268 | 0.0 | 0.01 Other | | 1.146 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 884544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884544 -198.15094 -198.15094 8.843471 -14.270833 -6.8572108 47.658457 -198.15094 0 884600 -198.15127 -198.15127 -9.4855881 -5.4809941 -9.9560089 -13.019761 -198.15127 0 884700 -198.15131 -198.15131 0.1593602 1.7527686 0.87181961 -2.1465076 -198.15131 0 884800 -198.15131 -198.15131 0.32913887 0.10270113 0.1347147 0.75000077 -198.15131 0 884900 -198.15131 -198.15131 -0.14082805 -0.30990196 -0.3257096 0.21312742 -198.15131 0 885000 -198.15131 -198.15131 -0.0088541304 -0.025314398 -0.044306909 0.043058916 -198.15131 0 885100 -198.15131 -198.15131 -0.018003055 -0.0034572879 -0.045211814 -0.0053400644 -198.15131 0 885200 -198.15131 -198.15131 -0.00041005943 -0.0069231128 -0.0033295302 0.0090224647 -198.15131 0 885300 -198.15131 -198.15131 1.9023648e-06 1.3203768e-05 -1.3208206e-05 5.7115323e-06 -198.15131 0 885400 -198.15131 -198.15131 -4.910456e-09 -1.1585765e-06 -2.9596914e-07 1.4398143e-06 -198.15131 0 885500 -198.15131 -198.15131 3.3492855e-08 3.2736475e-08 2.9570876e-08 3.8171215e-08 -198.15131 0 885600 -198.15131 -198.15131 2.540353e-09 9.0060075e-10 2.7611335e-09 3.9593248e-09 -198.15131 0 885659 -198.15131 -198.15131 7.0178121e-11 -8.2680039e-10 -6.5305578e-10 1.6903905e-09 -198.15131 0 Loop time of 35.6869 on 1 procs for 1115 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.150940478 -198.151314232 -198.151314232 Force two-norm initial, final = 0.20836 8.64857e-12 Force max component initial, final = 0.194207 6.88755e-12 Final line search alpha, max atom move = 1 6.88755e-12 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.766 | 32.766 | 32.766 | 0.0 | 91.81 Neigh | 0.90005 | 0.90005 | 0.90005 | 0.0 | 2.52 Comm | 0.56398 | 0.56398 | 0.56398 | 0.0 | 1.58 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.0025215 | 0.0025215 | 0.0025215 | 0.0 | 0.01 Other | | 1.454 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 124 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 : 885659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885659 -198.11082 -198.11082 13.557146 -29.382434 -3.4822258 73.536097 -198.11082 0 885700 -198.11161 -198.11161 -0.60474251 -3.1188591 -0.30911453 1.6137461 -198.11161 0 885800 -198.11166 -198.11166 -2.9907526 -4.2068299 -2.0981315 -2.6672964 -198.11166 0 885900 -198.11168 -198.11168 -1.4507634 -1.2433667 -1.7842736 -1.32465 -198.11168 0 886000 -198.11168 -198.11168 -0.18244847 0.0020907356 -0.065844703 -0.48359145 -198.11168 0 886100 -198.11168 -198.11168 -0.25636534 -0.55114014 -0.20070767 -0.017248203 -198.11168 0 886200 -198.11168 -198.11168 0.047152578 0.019854929 0.04285399 0.078748815 -198.11168 0 886300 -198.11168 -198.11168 0.0053875947 0.0038329243 0.006924344 0.0054055158 -198.11168 0 886400 -198.11168 -198.11168 -0.00064615827 -0.00036103269 -0.00049547972 -0.0010819624 -198.11168 0 886500 -198.11168 -198.11168 0.00021760627 0.0019865349 -0.002017428 0.00068371193 -198.11168 0 886600 -198.11168 -198.11168 -1.6458428e-05 0.00011993091 0.00010231793 -0.00027162413 -198.11168 0 886606 -198.11168 -198.11168 7.3096849e-06 1.0142553e-05 9.2219268e-06 2.5645747e-06 -198.11168 0 Loop time of 30.2904 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 = -198.110823046 -198.111682077 -198.111682077 Force two-norm initial, final = 0.328339 8.19864e-08 Force max component initial, final = 0.299681 4.13473e-08 Final line search alpha, max atom move = 1 4.13473e-08 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.513 | 27.513 | 27.513 | 0.0 | 90.83 Neigh | 1.1105 | 1.1105 | 1.1105 | 0.0 | 3.67 Comm | 0.4946 | 0.4946 | 0.4946 | 0.0 | 1.63 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.022422 | 0.022422 | 0.022422 | 0.0 | 0.07 Other | | 1.149 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 132 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 : 886606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886606 -198.06098 -198.06098 16.211491 -41.664453 -0.14078494 90.439711 -198.06098 0 886700 -198.06224 -198.06224 -0.87386461 -3.6251104 -0.74900971 1.7525263 -198.06224 0 886800 -198.0623 -198.0623 0.32242397 0.27410213 1.3027474 -0.60957766 -198.0623 0 886900 -198.0623 -198.0623 -0.29872014 -0.15443618 0.048501532 -0.79022576 -198.0623 0 887000 -198.0623 -198.0623 -0.10428794 -0.0032096987 -0.0045234063 -0.30513071 -198.0623 0 887100 -198.0623 -198.0623 -0.26808915 -0.087223348 -0.088759999 -0.62828411 -198.0623 0 887200 -198.0623 -198.0623 -0.2738157 -0.091939154 -0.094064027 -0.63544393 -198.0623 0 887300 -198.0623 -198.0623 -0.17599382 -0.079688106 -0.080589284 -0.36770406 -198.0623 0 887400 -198.0623 -198.0623 0.13942037 0.066330586 0.067192528 0.284738 -198.0623 0 887500 -198.0623 -198.0623 0.16121077 0.078744183 0.079549921 0.3253382 -198.0623 0 887600 -198.0623 -198.0623 0.11595 0.065819023 0.066402127 0.21562886 -198.0623 0 887700 -198.0623 -198.0623 -0.059066327 -0.033661922 -0.033217767 -0.11031929 -198.0623 0 887800 -198.0623 -198.0623 -0.071711855 -0.04571622 -0.046058255 -0.12336109 -198.0623 0 887900 -198.0623 -198.0623 -0.071575316 -0.045416827 -0.046191216 -0.1231179 -198.0623 0 888000 -198.0623 -198.0623 -0.021076484 -0.0099737578 -0.0094988213 -0.043756872 -198.0623 0 888100 -198.0623 -198.0623 -0.0077106777 -0.016783888 -0.009912379 0.003564234 -198.0623 0 888107 -198.0623 -198.0623 0.0028573166 0.0031763413 0.0026001199 0.0027954887 -198.0623 0 Loop time of 48.1755 on 1 procs for 1501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.060975971 -198.062300177 -198.062300177 Force two-norm initial, final = 0.412477 2.17712e-05 Force max component initial, final = 0.368617 1.29514e-05 Final line search alpha, max atom move = 1 1.29514e-05 Iterations, force evaluations = 1501 3000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.786 | 43.786 | 43.786 | 0.0 | 90.89 Neigh | 1.5575 | 1.5575 | 1.5575 | 0.0 | 3.23 Comm | 0.74452 | 0.74452 | 0.74452 | 0.0 | 1.55 Output | 0.021041 | 0.021041 | 0.021041 | 0.0 | 0.04 Modify | 0.044097 | 0.044097 | 0.044097 | 0.0 | 0.09 Other | | 2.023 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 176 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888107 -198.00547 -198.00547 18.808818 -52.043037 2.8622294 105.60726 -198.00547 0 888200 -198.00704 -198.00704 1.7817883 -2.6699274 4.2182771 3.7970152 -198.00704 0 888300 -198.00711 -198.00711 0.24879287 -0.68552392 -0.6007516 2.0326541 -198.00711 0 888400 -198.00712 -198.00712 -0.40165184 0.0036247072 -0.61414744 -0.59443278 -198.00712 0 888500 -198.00712 -198.00712 -0.10579201 -0.18843896 -0.15495475 0.026017667 -198.00712 0 888600 -198.00712 -198.00712 -0.12780708 -0.23617177 -0.25820658 0.11095711 -198.00712 0 888700 -198.00712 -198.00712 -0.098829584 -0.22297424 -0.1966255 0.12311099 -198.00712 0 888800 -198.00712 -198.00712 -0.070148139 -0.1525464 -0.17153678 0.11363876 -198.00712 0 888900 -198.00712 -198.00712 0.080367603 0.08707539 0.078531154 0.075496263 -198.00712 0 889000 -198.00712 -198.00712 -0.038601277 -0.012552926 -0.013803942 -0.089446962 -198.00712 0 889100 -198.00712 -198.00712 -0.0056862056 -0.0046808214 -0.0009013618 -0.011476434 -198.00712 0 889200 -198.00712 -198.00712 0.22311141 0.20727661 0.10450683 0.35755078 -198.00712 0 889300 -198.00712 -198.00712 0.0037702266 0.03975978 -0.035105219 0.0066561197 -198.00712 0 889400 -198.00712 -198.00712 0.00058620296 0.0031262998 -0.0010137244 -0.00035396658 -198.00712 0 889500 -198.00712 -198.00712 0.00027148587 0.0050520951 -0.0026237919 -0.0016138456 -198.00712 0 889515 -198.00712 -198.00712 -6.2168628e-08 -1.6125984e-05 5.2467215e-06 1.0692757e-05 -198.00712 0 Loop time of 45.7534 on 1 procs for 1408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.005473718 -198.007118855 -198.007118855 Force two-norm initial, final = 0.487148 7.36909e-07 Force max component initial, final = 0.430468 1.76216e-07 Final line search alpha, max atom move = 0.5 8.8108e-08 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.617 | 41.617 | 41.617 | 0.0 | 90.96 Neigh | 1.9984 | 1.9984 | 1.9984 | 0.0 | 4.37 Comm | 0.54383 | 0.54383 | 0.54383 | 0.0 | 1.19 Output | 0.021 | 0.021 | 0.021 | 0.0 | 0.05 Modify | 0.0031605 | 0.0031605 | 0.0031605 | 0.0 | 0.01 Other | | 1.57 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 247 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889515 -197.94828 -197.94828 19.565987 -56.468531 5.5013804 109.66511 -197.94828 0 889600 -197.94999 -197.94999 -0.1661044 0.41430032 2.1443993 -3.0570129 -197.94999 0 889700 -197.95003 -197.95003 -0.13131237 -2.1162918 0.24530993 1.4770447 -197.95003 0 889800 -197.95003 -197.95003 0.62826734 0.70668876 0.4232692 0.75484406 -197.95003 0 889900 -197.95003 -197.95003 -0.129675 -0.31741944 0.20633252 -0.27793808 -197.95003 0 890000 -197.95003 -197.95003 0.15311252 0.068259184 0.076201337 0.31487703 -197.95003 0 890100 -197.95003 -197.95003 0.17257039 0.22071973 -0.079999554 0.37699099 -197.95003 0 890200 -197.95003 -197.95003 0.085670073 0.022499233 0.034522472 0.19998851 -197.95003 0 890300 -197.95003 -197.95003 0.095974804 0.043312796 0.046367313 0.1982443 -197.95003 0 890400 -197.95003 -197.95003 0.082828024 0.040120542 0.041821734 0.1665418 -197.95003 0 890500 -197.95003 -197.95003 0.061495532 0.030918663 0.032816086 0.12075185 -197.95003 0 890600 -197.95003 -197.95003 0.05742615 0.0887814 0.087939333 -0.0044422833 -197.95003 0 890700 -197.95003 -197.95003 0.03775673 0.06403097 0.06268136 -0.013442139 -197.95003 0 890800 -197.95003 -197.95003 0.014017751 0.026313875 0.025640405 -0.0099010273 -197.95003 0 890900 -197.95003 -197.95003 0.027290802 0.055676527 0.054301516 -0.028105637 -197.95003 0 891000 -197.95003 -197.95003 -0.0054573975 -0.0042999411 -0.0028859104 -0.0091863409 -197.95003 0 891100 -197.95003 -197.95003 -0.0049171555 0.0047258928 0.0026351672 -0.022112526 -197.95003 0 891171 -197.95003 -197.95003 -0.0062688835 -0.0048845971 -0.0033980473 -0.010524006 -197.95003 0 Loop time of 52.7871 on 1 procs for 1656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.948284018 -197.950033327 -197.950033327 Force two-norm initial, final = 0.510722 4.97846e-05 Force max component initial, final = 0.447092 4.28961e-05 Final line search alpha, max atom move = 1 4.28961e-05 Iterations, force evaluations = 1656 3311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.329 | 48.329 | 48.329 | 0.0 | 91.55 Neigh | 1.391 | 1.391 | 1.391 | 0.0 | 2.64 Comm | 0.88126 | 0.88126 | 0.88126 | 0.0 | 1.67 Output | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.00 Modify | 0.044163 | 0.044163 | 0.044163 | 0.0 | 0.08 Other | | 2.141 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 183 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 : 891171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891171 -197.92009 -197.92009 10.305898 -2.0088179 -23.210475 56.136988 -197.92009 0 891200 -197.92049 -197.92049 2.273617 1.7577351 1.0253041 4.0378118 -197.92049 0 891300 -197.92053 -197.92053 -0.55681807 3.7831382 -1.0035995 -4.4499928 -197.92053 0 891400 -197.92054 -197.92054 0.096452637 0.085041045 0.17193992 0.032376951 -197.92054 0 891500 -197.92054 -197.92054 -0.0059076151 -0.26993355 -0.056874685 0.30908539 -197.92054 0 891600 -197.92054 -197.92054 0.03859773 -0.019186078 -0.0028425573 0.13782182 -197.92054 0 891700 -197.92054 -197.92054 0.17319706 0.088360254 0.084698619 0.3465323 -197.92054 0 891800 -197.92054 -197.92054 0.11129004 0.060305859 0.058466609 0.21509765 -197.92054 0 891900 -197.92054 -197.92054 -0.059865906 -0.088383282 -0.092334551 0.001120115 -197.92054 0 892000 -197.92054 -197.92054 -0.050014402 -0.091600344 -0.089383124 0.03094026 -197.92054 0 892100 -197.92055 -197.92055 -0.064841679 -0.12509156 -0.12043298 0.050999508 -197.92055 0 892200 -197.92055 -197.92055 -0.025531266 -0.066795688 -0.065878014 0.056079904 -197.92055 0 892300 -197.92055 -197.92055 0.0042873195 0.0015601418 0.0016428867 0.0096589301 -197.92055 0 892400 -197.92055 -197.92055 -0.0048265873 -0.0059764511 -0.010225721 0.0017224099 -197.92055 0 892500 -197.92055 -197.92055 -0.0015663972 0.00026507967 0.00032641894 -0.0052906903 -197.92055 0 892600 -197.92055 -197.92055 -0.0079649496 -0.0080431585 -0.0076016376 -0.0082500528 -197.92055 0 892700 -197.92055 -197.92055 0.0022160516 0.00035744953 0.0029149932 0.0033757121 -197.92055 0 892800 -197.92055 -197.92055 8.9885892e-07 -1.7674478e-06 -2.4872427e-05 2.9336452e-05 -197.92055 0 892900 -197.92055 -197.92055 -6.7041207e-07 -6.1479989e-07 -8.2090978e-07 -5.7552654e-07 -197.92055 0 893000 -197.92055 -197.92055 -7.4910532e-09 -3.3819621e-08 2.6151051e-08 -1.480459e-08 -197.92055 0 893100 -197.92055 -197.92055 -9.3944339e-10 -1.0309911e-09 -1.3234583e-09 -4.6388075e-10 -197.92055 0 893125 -197.92055 -197.92055 -3.4924082e-10 -4.0794318e-10 -4.9358329e-10 -1.4619599e-10 -197.92055 0 Loop time of 62.0502 on 1 procs for 1954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.920090672 -197.920545049 -197.920545049 Force two-norm initial, final = 0.251712 3.62123e-12 Force max component initial, final = 0.2289 2.01296e-12 Final line search alpha, max atom move = 1 2.01296e-12 Iterations, force evaluations = 1954 3905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.982 | 56.982 | 56.982 | 0.0 | 91.83 Neigh | 1.6622 | 1.6622 | 1.6622 | 0.0 | 2.68 Comm | 1.0345 | 1.0345 | 1.0345 | 0.0 | 1.67 Output | 0.00088239 | 0.00088239 | 0.00088239 | 0.0 | 0.00 Modify | 0.024729 | 0.024729 | 0.024729 | 0.0 | 0.04 Other | | 2.346 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 181 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893125 -197.86049 -197.86049 18.939349 -56.36163 1.1193298 112.06035 -197.86049 0 893200 -197.86212 -197.86212 -2.1819396 -1.8450838 -6.0336112 1.3328763 -197.86212 0 893300 -197.86223 -197.86223 -1.0844517 -0.11703784 -2.9173768 -0.21894059 -197.86223 0 893400 -197.86227 -197.86227 0.050410463 1.1526616 -1.520909 0.51947877 -197.86227 0 893500 -197.86227 -197.86227 -0.29562339 0.21184492 -0.3310106 -0.7677045 -197.86227 0 893600 -197.86227 -197.86227 0.18025949 0.36490012 0.30193765 -0.12605928 -197.86227 0 893700 -197.86227 -197.86227 0.090153727 0.16612645 0.18684757 -0.082512842 -197.86227 0 893800 -197.86227 -197.86227 0.081774626 0.17527419 0.16213977 -0.092090086 -197.86227 0 893900 -197.86227 -197.86227 -0.098495184 -0.030085979 -0.07137401 -0.19402556 -197.86227 0 894000 -197.86227 -197.86227 -0.12921118 -0.078910958 -0.057754046 -0.25096852 -197.86227 0 894100 -197.86227 -197.86227 -0.078282805 -0.055587513 -0.048668241 -0.13059266 -197.86227 0 894200 -197.86227 -197.86227 0.040986895 0.081706966 -0.019169392 0.06042311 -197.86227 0 894300 -197.86227 -197.86227 -0.038137475 -0.035561722 -0.036515952 -0.042334751 -197.86227 0 894400 -197.86227 -197.86227 0.03451067 -0.012669752 -0.0098060068 0.12600777 -197.86227 0 894500 -197.86227 -197.86227 -0.0091220951 -0.0036338503 -0.0039740699 -0.019758365 -197.86227 0 894600 -197.86227 -197.86227 -0.064970788 -0.055220537 -0.057945769 -0.081746058 -197.86227 0 894700 -197.86227 -197.86227 -0.0022653511 -0.004787987 -0.00046980244 -0.0015382639 -197.86227 0 894775 -197.86227 -197.86227 -1.1560681e-05 -8.9139292e-05 0.00015560927 -0.00010115202 -197.86227 0 Loop time of 53.9139 on 1 procs for 1650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.86049218 -197.862271053 -197.862271053 Force two-norm initial, final = 0.519085 1.09323e-06 Force max component initial, final = 0.456958 6.34603e-07 Final line search alpha, max atom move = 1 6.34603e-07 Iterations, force evaluations = 1650 3300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.005 | 49.005 | 49.005 | 0.0 | 90.90 Neigh | 2.1993 | 2.1993 | 2.1993 | 0.0 | 4.08 Comm | 0.82731 | 0.82731 | 0.82731 | 0.0 | 1.53 Output | 0.021047 | 0.021047 | 0.021047 | 0.0 | 0.04 Modify | 0.003655 | 0.003655 | 0.003655 | 0.0 | 0.01 Other | | 1.857 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 292 Dangerous builds = 220 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 894775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894775 -197.80759 -197.80759 18.559483 -51.602486 3.2743398 104.0066 -197.80759 0 894800 -197.80893 -197.80893 -0.59072191 -2.4950361 -2.2967806 3.0196509 -197.80893 0 894900 -197.80904 -197.80904 -2.6910753 -3.7127741 -1.1191932 -3.2412585 -197.80904 0 895000 -197.80907 -197.80907 0.17930265 0.038386344 0.19311723 0.30640437 -197.80907 0 895100 -197.80907 -197.80907 -0.86075323 -1.0215556 -0.7220012 -0.83870286 -197.80907 0 895200 -197.80907 -197.80907 -0.27280792 -0.080248782 -0.055344224 -0.68283075 -197.80907 0 895300 -197.80907 -197.80907 -0.14539658 -0.068950987 -0.072854812 -0.29438395 -197.80907 0 895400 -197.80907 -197.80907 -0.10720002 -0.056328962 -0.066945184 -0.19832592 -197.80907 0 895500 -197.80907 -197.80907 0.019576236 0.012151343 0.012136457 0.034440908 -197.80907 0 895600 -197.80907 -197.80907 -0.035902902 -0.040078792 -0.039733341 -0.027896573 -197.80907 0 895700 -197.80907 -197.80907 -0.053238656 -0.10281421 -0.099056529 0.042154776 -197.80907 0 895800 -197.80907 -197.80907 -0.015879819 -0.025487494 -0.024760077 0.0026081139 -197.80907 0 895900 -197.80907 -197.80907 -0.042786808 -0.019478374 -0.019850693 -0.089031357 -197.80907 0 896000 -197.80907 -197.80907 -0.0014944608 -0.0012681108 -0.0012242242 -0.0019910473 -197.80907 0 896100 -197.80907 -197.80907 -0.0036404278 -0.0091298319 -0.0026869501 0.00089549868 -197.80907 0 896200 -197.80907 -197.80907 -6.3565117e-05 4.4326091e-05 -0.00011203956 -0.00012298188 -197.80907 0 896300 -197.80907 -197.80907 -2.5292865e-09 -2.1194733e-08 -1.9208108e-08 3.2814981e-08 -197.80907 0 896364 -197.80907 -197.80907 -1.2016188e-11 -3.5763509e-10 -8.1287225e-10 1.1344588e-09 -197.80907 0 Loop time of 51.1278 on 1 procs for 1589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.807587548 -197.80907391 -197.80907391 Force two-norm initial, final = 0.480567 8.24541e-12 Force max component initial, final = 0.424197 4.62623e-12 Final line search alpha, max atom move = 1 4.62623e-12 Iterations, force evaluations = 1589 3176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.656 | 46.656 | 46.656 | 0.0 | 91.25 Neigh | 1.6368 | 1.6368 | 1.6368 | 0.0 | 3.20 Comm | 0.75227 | 0.75227 | 0.75227 | 0.0 | 1.47 Output | 0.00071383 | 0.00071383 | 0.00071383 | 0.0 | 0.00 Modify | 0.023879 | 0.023879 | 0.023879 | 0.0 | 0.05 Other | | 2.058 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 190 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896364 -197.76212 -197.76212 14.523622 -48.101015 2.6659327 89.005948 -197.76212 0 896400 -197.7631 -197.7631 -8.0651007 -1.0970723 -7.3317854 -15.766444 -197.7631 0 896500 -197.76319 -197.76319 0.22994474 0.61177827 -0.023027389 0.10108332 -197.76319 0 896600 -197.76321 -197.76321 0.20438012 -0.33359721 0.99829896 -0.051561392 -197.76321 0 896700 -197.76321 -197.76321 -0.074473547 -0.089980681 -0.089699779 -0.04374018 -197.76321 0 896800 -197.76321 -197.76321 0.11538419 0.17740255 0.11186318 0.056886856 -197.76321 0 896900 -197.76321 -197.76321 0.074378243 0.1675456 0.1376975 -0.082108371 -197.76321 0 897000 -197.76321 -197.76321 0.022591545 0.055149092 0.057202748 -0.044577206 -197.76321 0 897100 -197.76321 -197.76321 -0.024363475 -0.022545958 -0.024939632 -0.025604837 -197.76321 0 897200 -197.76321 -197.76321 -0.01678266 0.011118088 0.0079054883 -0.069371557 -197.76321 0 897300 -197.76321 -197.76321 -0.051801107 -0.0555453 -0.055436145 -0.044421876 -197.76321 0 897400 -197.76321 -197.76321 0.003657828 0.0085463971 0.001582841 0.00084424584 -197.76321 0 897437 -197.76321 -197.76321 -0.00036168122 0.0010268004 -0.00037729935 -0.0017345447 -197.76321 0 Loop time of 34.8847 on 1 procs for 1073 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.76211707 -197.763210076 -197.763210076 Force two-norm initial, final = 0.41865 1.31965e-05 Force max component initial, final = 0.363084 7.07482e-06 Final line search alpha, max atom move = 1 7.07482e-06 Iterations, force evaluations = 1073 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.456 | 31.456 | 31.456 | 0.0 | 90.17 Neigh | 1.3487 | 1.3487 | 1.3487 | 0.0 | 3.87 Comm | 0.73515 | 0.73515 | 0.73515 | 0.0 | 2.11 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.0023892 | 0.0023892 | 0.0023892 | 0.0 | 0.01 Other | | 1.342 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 158 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 : 897437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897437 -197.72565 -197.72565 12.907517 -36.600023 2.3987477 72.923826 -197.72565 0 897500 -197.72634 -197.72634 -0.73961794 0.67214373 -1.6243884 -1.2666092 -197.72634 0 897600 -197.72636 -197.72636 -0.86024958 -1.4907103 0.11632825 -1.2063667 -197.72636 0 897700 -197.72636 -197.72636 0.15736568 0.47854835 0.43546536 -0.44191666 -197.72636 0 897800 -197.72636 -197.72636 -0.043593635 0.19404726 -0.020220367 -0.30460779 -197.72636 0 897900 -197.72636 -197.72636 0.072569056 0.071262434 0.067617429 0.078827305 -197.72636 0 898000 -197.72636 -197.72636 0.032208907 0.026682363 0.028822161 0.041122197 -197.72636 0 898100 -197.72636 -197.72636 -0.0039694409 -0.017565367 -0.016237064 0.021894109 -197.72636 0 898200 -197.72636 -197.72636 -0.020414017 -0.0078793529 -0.01821806 -0.035144638 -197.72636 0 898300 -197.72636 -197.72636 0.0083870242 0.0024597852 0.0007798906 0.021921397 -197.72636 0 898400 -197.72636 -197.72636 0.014180808 0.0026395529 0.0042878697 0.035615001 -197.72636 0 898500 -197.72636 -197.72636 0.0041307297 -0.0057002797 0.0062358157 0.011856653 -197.72636 0 898600 -197.72636 -197.72636 0.00038225299 0.0005385483 0.00044239407 0.00016581659 -197.72636 0 898700 -197.72636 -197.72636 -0.00057395973 -0.00027092395 -0.0010176052 -0.00043334999 -197.72636 0 898714 -197.72636 -197.72636 -5.5443148e-05 -5.5958598e-05 -4.1138052e-05 -6.9232795e-05 -197.72636 0 Loop time of 40.7449 on 1 procs for 1277 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.725646248 -197.726356896 -197.726356896 Force two-norm initial, final = 0.337705 4.55725e-07 Force max component initial, final = 0.297528 2.82441e-07 Final line search alpha, max atom move = 1 2.82441e-07 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.985 | 37.985 | 37.985 | 0.0 | 93.23 Neigh | 0.80052 | 0.80052 | 0.80052 | 0.0 | 1.96 Comm | 0.47675 | 0.47675 | 0.47675 | 0.0 | 1.17 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.00 Modify | 0.019071 | 0.019071 | 0.019071 | 0.0 | 0.05 Other | | 1.463 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 107 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 : 898714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898714 -197.69931 -197.69931 10.099725 -25.735952 2.811702 53.223426 -197.69931 0 898800 -197.69967 -197.69967 2.2538642 4.1826698 2.5419161 0.037006775 -197.69967 0 898900 -197.69968 -197.69968 0.75127003 0.62377157 0.41525452 1.214784 -197.69968 0 899000 -197.69969 -197.69969 -0.0076208795 -0.03061117 -0.024075294 0.031823825 -197.69969 0 899100 -197.69969 -197.69969 -0.024682526 -0.027823318 -0.0096877907 -0.036536469 -197.69969 0 899200 -197.69969 -197.69969 -0.027440097 -0.034450349 -0.030920208 -0.016949735 -197.69969 0 899300 -197.69969 -197.69969 -0.048388164 -0.035730022 -0.035692948 -0.073741523 -197.69969 0 899400 -197.69969 -197.69969 -0.045582672 -0.030879302 -0.032849053 -0.073019661 -197.69969 0 899500 -197.69969 -197.69969 0.0060979171 0.003331694 0.0071073146 0.0078547428 -197.69969 0 899600 -197.69969 -197.69969 -0.0018719037 -0.005364741 0.0013616377 -0.0016126078 -197.69969 0 899649 -197.69969 -197.69969 0.00084841872 0.0015112744 0.00072292728 0.00031105443 -197.69969 0 Loop time of 30.5529 on 1 procs for 935 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.699310083 -197.699686919 -197.699686919 Force two-norm initial, final = 0.244901 7.29412e-06 Force max component initial, final = 0.217181 6.16818e-06 Final line search alpha, max atom move = 1 6.16818e-06 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.409 | 27.409 | 27.409 | 0.0 | 89.71 Neigh | 1.4145 | 1.4145 | 1.4145 | 0.0 | 4.63 Comm | 0.49751 | 0.49751 | 0.49751 | 0.0 | 1.63 Output | 0.020773 | 0.020773 | 0.020773 | 0.0 | 0.07 Modify | 0.018358 | 0.018358 | 0.018358 | 0.0 | 0.06 Other | | 1.192 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 172 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 : 899649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899649 -197.68393 -197.68393 6.1776681 -14.781834 1.8776284 31.43721 -197.68393 0 899700 -197.68405 -197.68405 -1.664055 -1.1240309 -0.85821703 -3.009917 -197.68405 0 899800 -197.68406 -197.68406 -0.61801681 -0.881342 -0.17293249 -0.79977595 -197.68406 0 899900 -197.68406 -197.68406 0.48128396 0.57627423 0.49873446 0.36884319 -197.68406 0 900000 -197.68406 -197.68406 -0.00065491235 -0.0020841248 -0.004483629 0.0046030167 -197.68406 0 900100 -197.68406 -197.68406 0.078677519 0.019651969 0.051927063 0.16445353 -197.68406 0 900200 -197.68406 -197.68406 0.11284347 0.048431811 0.047650899 0.24244769 -197.68406 0 900300 -197.68406 -197.68406 0.093342744 0.062947611 0.048615843 0.16846478 -197.68406 0 900400 -197.68406 -197.68406 -0.020132032 -0.014356776 -0.017394957 -0.028644361 -197.68406 0 900500 -197.68406 -197.68406 0.019720046 0.017919229 0.018019176 0.023221733 -197.68406 0 900600 -197.68406 -197.68406 -0.0020589792 0.017248794 0.019342207 -0.042767939 -197.68406 0 900700 -197.68406 -197.68406 0.0026540852 0.00080176965 0.00084953883 0.0063109471 -197.68406 0 900800 -197.68406 -197.68406 2.6607064e-05 0.000791371 -0.00026216879 -0.00044938101 -197.68406 0 900900 -197.68406 -197.68406 0.00012562415 0.00035016009 0.00042227642 -0.00039556407 -197.68406 0 900919 -197.68406 -197.68406 -1.4345823e-05 0.00063992511 -5.9603534e-05 -0.00062335905 -197.68406 0 Loop time of 40.2065 on 1 procs for 1270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.683927607 -197.684061758 -197.684061758 Force two-norm initial, final = 0.144021 3.88579e-06 Force max component initial, final = 0.128295 2.61186e-06 Final line search alpha, max atom move = 1 2.61186e-06 Iterations, force evaluations = 1270 2539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.566 | 37.566 | 37.566 | 0.0 | 93.43 Neigh | 0.7115 | 0.7115 | 0.7115 | 0.0 | 1.77 Comm | 0.56299 | 0.56299 | 0.56299 | 0.0 | 1.40 Output | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.00 Modify | 0.0028298 | 0.0028298 | 0.0028298 | 0.0 | 0.01 Other | | 1.362 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 900919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900919 -197.67983 -197.67983 1.1571403 -5.7747088 0.51116317 8.7349666 -197.67983 0 901000 -197.67984 -197.67984 -0.2310934 0.42592827 -0.035623933 -1.0835845 -197.67984 0 901100 -197.67984 -197.67984 -0.066360567 -0.06730301 -0.081574075 -0.050204617 -197.67984 0 901200 -197.67985 -197.67985 -0.16484639 -0.10943225 -0.11993864 -0.26516829 -197.67985 0 901300 -197.67985 -197.67985 -0.022427963 -0.014996766 -0.029963459 -0.022323663 -197.67985 0 901400 -197.67985 -197.67985 -0.021711746 -0.021578148 -0.0073863839 -0.036170708 -197.67985 0 901500 -197.67985 -197.67985 0.063278604 0.10905347 0.076748574 0.0040337708 -197.67985 0 901600 -197.67985 -197.67985 0.014496067 -0.0015376501 0.07670405 -0.0316782 -197.67985 0 901700 -197.67985 -197.67985 -0.0075411963 -0.0007727855 -0.01547668 -0.0063741235 -197.67985 0 901800 -197.67985 -197.67985 -0.002207715 -0.00087618669 -0.0036069144 -0.0021400438 -197.67985 0 901900 -197.67985 -197.67985 -0.0057512647 -0.0058505498 -0.002102413 -0.0093008315 -197.67985 0 902000 -197.67985 -197.67985 0.0056632128 0.0075521536 0.0060304913 0.0034069935 -197.67985 0 902100 -197.67985 -197.67985 -0.002455681 -0.0041405742 -0.0041758928 0.00094942399 -197.67985 0 902200 -197.67985 -197.67985 0.0021386903 0.0020025448 0.0017634391 0.002650087 -197.67985 0 902300 -197.67985 -197.67985 -0.0034837071 -0.0012905698 -0.0027965555 -0.006363996 -197.67985 0 902400 -197.67985 -197.67985 -0.00026754224 -0.00033466792 -0.00030976327 -0.00015819554 -197.67985 0 902500 -197.67985 -197.67985 -8.6109575e-06 -2.0974382e-05 -1.0645421e-05 5.7869303e-06 -197.67985 0 902600 -197.67985 -197.67985 6.4612183e-08 -8.9099195e-07 -5.5148457e-08 1.139977e-06 -197.67985 0 902655 -197.67985 -197.67985 -8.2453786e-08 5.4218902e-08 3.3078878e-08 -3.3465914e-07 -197.67985 0 Loop time of 54.1422 on 1 procs for 1736 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.679829862 -197.67984526 -197.67984526 Force two-norm initial, final = 0.0435419 2.12484e-09 Force max component initial, final = 0.0356495 1.36581e-09 Final line search alpha, max atom move = 1 1.36581e-09 Iterations, force evaluations = 1736 3471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.151 | 51.151 | 51.151 | 0.0 | 94.48 Neigh | 0.20782 | 0.20782 | 0.20782 | 0.0 | 0.38 Comm | 0.60783 | 0.60783 | 0.60783 | 0.0 | 1.12 Output | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.00 Modify | 0.024277 | 0.024277 | 0.024277 | 0.0 | 0.04 Other | | 2.15 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902655 -197.68714 -197.68714 -2.6219989 7.7283523 -0.56293901 -15.03141 -197.68714 0 902700 -197.68717 -197.68717 -0.25936463 -0.44748556 0.36489064 -0.69549896 -197.68717 0 902800 -197.68718 -197.68718 -0.061984024 0.045453649 0.0037096722 -0.23511539 -197.68718 0 902900 -197.68718 -197.68718 -0.097616401 -0.12090134 -0.12940587 -0.042541998 -197.68718 0 903000 -197.68718 -197.68718 -0.048497065 -0.083808521 -0.09244692 0.030764247 -197.68718 0 903100 -197.68718 -197.68718 0.028271691 0.025037224 0.024519159 0.035258691 -197.68718 0 903200 -197.68718 -197.68718 0.052319634 0.035885547 0.033753238 0.087320117 -197.68718 0 903300 -197.68718 -197.68718 0.034224819 0.015278865 0.019995242 0.067400351 -197.68718 0 903378 -197.68718 -197.68718 0.0029214182 0.0047709849 0.0024903668 0.0015029028 -197.68718 0 Loop time of 22.6888 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.687143547 -197.687177092 -197.687177092 Force two-norm initial, final = 0.0700014 3.2497e-05 Force max component initial, final = 0.0613477 1.94706e-05 Final line search alpha, max atom move = 1 1.94706e-05 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.296 | 21.296 | 21.296 | 0.0 | 93.86 Neigh | 0.27181 | 0.27181 | 0.27181 | 0.0 | 1.20 Comm | 0.25196 | 0.25196 | 0.25196 | 0.0 | 1.11 Output | 0.032868 | 0.032868 | 0.032868 | 0.0 | 0.14 Modify | 0.022032 | 0.022032 | 0.022032 | 0.0 | 0.10 Other | | 0.8142 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 903378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903378 -197.70556 -197.70556 -6.6855898 17.466175 -1.5692715 -35.953673 -197.70556 0 903400 -197.70572 -197.70572 0.50810883 -0.29052635 1.5725314 0.24232146 -197.70572 0 903500 -197.70574 -197.70574 -2.0798404 -3.2539605 -1.3446178 -1.6409429 -197.70574 0 903600 -197.70574 -197.70574 0.040773477 -0.0043653264 -0.055504835 0.18219059 -197.70574 0 903700 -197.70574 -197.70574 -0.15510545 -0.30556072 -0.24053978 0.080784156 -197.70574 0 903800 -197.70574 -197.70574 0.018870212 -0.00015666739 -0.0016405922 0.058407894 -197.70574 0 903900 -197.70574 -197.70574 0.038391059 0.078832625 0.075518722 -0.039178169 -197.70574 0 904000 -197.70574 -197.70574 0.032392469 0.082406438 0.069311002 -0.054540033 -197.70574 0 904100 -197.70574 -197.70574 0.0083912496 0.0026623301 0.03073731 -0.0082258913 -197.70574 0 904200 -197.70574 -197.70574 -0.0057611488 -0.0032995594 0.0016957587 -0.015679646 -197.70574 0 904300 -197.70574 -197.70574 0.00069872942 -0.00038431081 -0.00076624036 0.0032467394 -197.70574 0 904400 -197.70574 -197.70574 0.0026669509 0.0017879972 -0.00032094755 0.0065338029 -197.70574 0 904500 -197.70574 -197.70574 0.0026384425 0.0018916908 0.0025749051 0.0034487314 -197.70574 0 904540 -197.70574 -197.70574 -0.0021194669 -0.0028658112 -0.0016602579 -0.0018323317 -197.70574 0 Loop time of 36.824 on 1 procs for 1162 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.705564518 -197.7057433 -197.7057433 Force two-norm initial, final = 0.16558 1.72831e-05 Force max component initial, final = 0.146733 1.16942e-05 Final line search alpha, max atom move = 1 1.16942e-05 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.354 | 34.354 | 34.354 | 0.0 | 93.29 Neigh | 0.59831 | 0.59831 | 0.59831 | 0.0 | 1.62 Comm | 0.52554 | 0.52554 | 0.52554 | 0.0 | 1.43 Output | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.00 Modify | 0.0026762 | 0.0026762 | 0.0026762 | 0.0 | 0.01 Other | | 1.343 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 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 : 904540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904540 -197.73462 -197.73462 -10.289237 27.316414 -1.7198913 -56.464232 -197.73462 0 904600 -197.73504 -197.73504 -0.39626005 0.72333076 -0.81364081 -1.0984701 -197.73504 0 904700 -197.73506 -197.73506 1.7815067 2.8874326 2.5168629 -0.059775546 -197.73506 0 904800 -197.73506 -197.73506 0.023980661 -0.053702012 -0.00916748 0.13481148 -197.73506 0 904900 -197.73506 -197.73506 -0.050304062 -0.19508916 0.18366981 -0.13949283 -197.73506 0 905000 -197.73506 -197.73506 0.021169767 0.039992517 0.033687607 -0.010170824 -197.73506 0 905100 -197.73506 -197.73506 0.057126432 0.11960116 0.12674876 -0.074970627 -197.73506 0 905200 -197.73506 -197.73506 0.015908273 -0.00074256031 -0.0019366733 0.050404052 -197.73506 0 905300 -197.73506 -197.73506 0.0017086462 0.00063207938 0.0015976464 0.0028962129 -197.73506 0 905400 -197.73506 -197.73506 4.3234851e-05 -2.1345763e-05 3.2345439e-05 0.00011870488 -197.73506 0 905500 -197.73506 -197.73506 9.7671081e-07 5.3542638e-07 1.3480631e-06 1.046643e-06 -197.73506 0 905600 -197.73506 -197.73506 4.785424e-09 4.8319483e-09 4.8306966e-09 4.6936271e-09 -197.73506 0 905626 -197.73506 -197.73506 -8.7617319e-10 -1.3530161e-09 -1.2787698e-09 3.2663308e-12 -197.73506 0 Loop time of 34.7555 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 = -197.734622565 -197.735063918 -197.735063918 Force two-norm initial, final = 0.259668 1.14254e-11 Force max component initial, final = 0.230424 5.52018e-12 Final line search alpha, max atom move = 1 5.52018e-12 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.887 | 31.887 | 31.887 | 0.0 | 91.75 Neigh | 1.078 | 1.078 | 1.078 | 0.0 | 3.10 Comm | 0.5774 | 0.5774 | 0.5774 | 0.0 | 1.66 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.0024464 | 0.0024464 | 0.0024464 | 0.0 | 0.01 Other | | 1.211 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 136 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 : 905626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905626 -197.77347 -197.77347 -11.984948 38.873666 -1.9145929 -72.913917 -197.77347 0 905700 -197.77419 -197.77419 4.7158745 6.845953 0.71806196 6.5836087 -197.77419 0 905800 -197.77423 -197.77423 0.66054883 0.72675224 -0.048837745 1.303732 -197.77423 0 905900 -197.77423 -197.77423 0.39324765 -0.048907582 0.088652788 1.1399977 -197.77423 0 906000 -197.77423 -197.77423 -0.14441509 -0.12317004 -0.12561887 -0.18445635 -197.77423 0 906100 -197.77424 -197.77424 0.065282145 0.14865091 0.14189172 -0.09469619 -197.77424 0 906200 -197.77424 -197.77424 0.038236142 0.23680042 0.22036314 -0.34245514 -197.77424 0 906300 -197.77424 -197.77424 0.012313425 -0.012053872 0.029543776 0.019450371 -197.77424 0 906400 -197.77424 -197.77424 -0.037830719 -0.001785463 -0.039065649 -0.072641047 -197.77424 0 906500 -197.77424 -197.77424 0.016374809 0.026412837 0.024760745 -0.0020491563 -197.77424 0 906600 -197.77424 -197.77424 0.025597153 0.050808521 0.050364484 -0.024381547 -197.77424 0 906700 -197.77424 -197.77424 0.00054395947 0.00085755756 -0.00025851663 0.0010328375 -197.77424 0 906800 -197.77424 -197.77424 0.028068873 0.042539091 -0.040563806 0.082231333 -197.77424 0 906900 -197.77424 -197.77424 -0.0076744969 -0.0025242497 -0.0014816899 -0.019017551 -197.77424 0 907000 -197.77424 -197.77424 -0.0040211493 0.009625005 0.029567517 -0.05125597 -197.77424 0 907100 -197.77424 -197.77424 -0.026593268 -0.0076514341 -0.018192353 -0.053936016 -197.77424 0 907200 -197.77424 -197.77424 0.00077537807 -0.0016668826 0.0030142316 0.00097878521 -197.77424 0 907277 -197.77424 -197.77424 -0.00021014097 -0.00047023348 -0.0008588325 0.00069864306 -197.77424 0 Loop time of 53.2092 on 1 procs for 1651 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.773467545 -197.77423529 -197.77423529 Force two-norm initial, final = 0.342025 5.36341e-06 Force max component initial, final = 0.297518 3.50413e-06 Final line search alpha, max atom move = 1 3.50413e-06 Iterations, force evaluations = 1651 3300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.929 | 48.929 | 48.929 | 0.0 | 91.96 Neigh | 1.5978 | 1.5978 | 1.5978 | 0.0 | 3.00 Comm | 0.68561 | 0.68561 | 0.68561 | 0.0 | 1.29 Output | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.00 Modify | 0.023969 | 0.023969 | 0.023969 | 0.0 | 0.05 Other | | 1.972 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 223 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907277 -197.82083 -197.82083 -14.957416 45.476461 -1.9535839 -88.395125 -197.82083 0 907300 -197.82176 -197.82176 0.76310229 -3.2730282 -1.3614802 6.9238153 -197.82176 0 907400 -197.82193 -197.82193 2.3397215 3.5180265 2.9583965 0.54274144 -197.82193 0 907500 -197.82197 -197.82197 0.70679738 0.35159709 0.15418207 1.614613 -197.82197 0 907600 -197.82197 -197.82197 -0.37762718 -0.47726562 -0.30319476 -0.35242117 -197.82197 0 907700 -197.82197 -197.82197 -0.16574307 -0.20220457 -0.61391079 0.31888616 -197.82197 0 907800 -197.82197 -197.82197 0.017215154 0.02827553 0.027081455 -0.0037115215 -197.82197 0 907900 -197.82197 -197.82197 -0.30703391 -0.34411521 -0.34202354 -0.23496299 -197.82197 0 908000 -197.82197 -197.82197 -0.078106855 -0.081231255 -0.022613136 -0.13047617 -197.82197 0 908100 -197.82197 -197.82197 0.0089722332 0.013017107 0.013297084 0.00060250919 -197.82197 0 908200 -197.82197 -197.82197 0.018832004 0.03075992 0.029867902 -0.0041318086 -197.82197 0 908300 -197.82197 -197.82197 0.016069934 0.040776619 0.039631649 -0.032198467 -197.82197 0 908400 -197.82197 -197.82197 0.010122287 0.013809022 0.013685428 0.0028724108 -197.82197 0 908500 -197.82197 -197.82197 0.0026300422 -0.0069434047 -0.001576033 0.016409564 -197.82197 0 908520 -197.82197 -197.82197 -1.1824864e-06 -2.6305582e-05 -5.0009974e-06 2.775912e-05 -197.82197 0 Loop time of 42.4961 on 1 procs for 1243 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.820826034 -197.821974059 -197.821974059 Force two-norm initial, final = 0.411475 4.23761e-06 Force max component initial, final = 0.360637 8.55816e-07 Final line search alpha, max atom move = 0.5 4.27908e-07 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.777 | 37.777 | 37.777 | 0.0 | 88.90 Neigh | 2.382 | 2.382 | 2.382 | 0.0 | 5.61 Comm | 0.84753 | 0.84753 | 0.84753 | 0.0 | 1.99 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.00 Modify | 0.0027778 | 0.0027778 | 0.0027778 | 0.0 | 0.01 Other | | 1.486 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 264 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 908520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908520 -197.87504 -197.87504 -16.052006 51.204726 -0.065891499 -99.294852 -197.87504 0 908600 -197.8764 -197.8764 1.5061732 5.0623321 1.7064917 -2.2503043 -197.8764 0 908700 -197.8765 -197.8765 0.84467945 0.94767793 2.9333959 -1.3470355 -197.8765 0 908800 -197.87652 -197.87652 0.13082428 0.11664833 -0.17268681 0.44851131 -197.87652 0 908900 -197.87652 -197.87652 -0.7426342 -0.13416136 -0.99350197 -1.1002393 -197.87652 0 909000 -197.87652 -197.87652 0.13960364 0.29658651 0.26002548 -0.13780108 -197.87652 0 909100 -197.87652 -197.87652 0.096806671 0.21048947 0.18487942 -0.10494888 -197.87652 0 909200 -197.87652 -197.87652 0.063126171 0.13460369 0.15003536 -0.095260536 -197.87652 0 909300 -197.87652 -197.87652 0.18255608 0.061392908 0.067917329 0.418358 -197.87652 0 909400 -197.87652 -197.87652 0.041481677 0.02950824 0.030349078 0.064587712 -197.87652 0 909500 -197.87652 -197.87652 0.062289039 0.043876695 0.04519406 0.09779636 -197.87652 0 909600 -197.87652 -197.87652 -0.017817213 -0.014974924 -0.015169911 -0.023306806 -197.87652 0 909700 -197.87652 -197.87652 0.018479236 0.054041854 0.052257627 -0.050861774 -197.87652 0 909800 -197.87652 -197.87652 0.016465867 0.043331696 0.041990775 -0.035924871 -197.87652 0 909900 -197.87652 -197.87652 -0.0038506519 0.0015570563 0.0012531294 -0.014362141 -197.87652 0 910000 -197.87652 -197.87652 -0.00077155409 -0.0002543983 -0.0011840809 -0.00087618306 -197.87652 0 910100 -197.87652 -197.87652 3.5210338e-05 3.4242552e-05 3.5730218e-05 3.5658245e-05 -197.87652 0 910200 -197.87652 -197.87652 -1.3649111e-08 1.4215763e-08 7.2805919e-10 -5.5891156e-08 -197.87652 0 910300 -197.87652 -197.87652 -1.6749175e-09 -5.8619358e-10 -4.8337204e-09 3.9516159e-10 -197.87652 0 910317 -197.87652 -197.87652 7.3069507e-10 2.7242807e-09 -3.0668934e-09 2.5346979e-09 -197.87652 0 Loop time of 61.2172 on 1 procs for 1797 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 = -197.87503604 -197.876518972 -197.876518972 Force two-norm initial, final = 0.462403 2.28791e-11 Force max component initial, final = 0.405039 1.25091e-11 Final line search alpha, max atom move = 1 1.25091e-11 Iterations, force evaluations = 1797 3592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.679 | 54.679 | 54.679 | 0.0 | 89.32 Neigh | 2.4983 | 2.4983 | 2.4983 | 0.0 | 4.08 Comm | 1.243 | 1.243 | 1.243 | 0.0 | 2.03 Output | 0.021196 | 0.021196 | 0.021196 | 0.0 | 0.03 Modify | 0.085956 | 0.085956 | 0.085956 | 0.0 | 0.14 Other | | 2.69 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 289 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 910317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910317 -197.93378 -197.93378 -17.355843 53.707287 0.6096457 -106.38446 -197.93378 0 910400 -197.9354 -197.9354 5.7597105 3.9321039 9.7881635 3.558864 -197.9354 0 910500 -197.93552 -197.93552 -2.3908772 0.198848 -4.7684344 -2.6030452 -197.93552 0 910600 -197.93553 -197.93553 -0.088325803 -0.14740852 -0.14497285 0.027403961 -197.93553 0 910700 -197.93553 -197.93553 -0.051331971 0.0032679135 -0.030879585 -0.12638424 -197.93553 0 910800 -197.93553 -197.93553 -0.22107115 -0.1231512 -0.14716011 -0.39290215 -197.93553 0 910900 -197.93553 -197.93553 -0.11748373 -0.071106194 -0.049581948 -0.23176306 -197.93553 0 911000 -197.93553 -197.93553 -0.10093087 -0.045391563 -0.070019641 -0.1873814 -197.93553 0 911100 -197.93553 -197.93553 0.0141991 0.032050048 0.031604418 -0.021057166 -197.93553 0 911200 -197.93553 -197.93553 0.010137014 0.029731549 0.029113505 -0.028434012 -197.93553 0 911300 -197.93553 -197.93553 0.026443076 -0.026020375 -0.015565306 0.12091491 -197.93553 0 911400 -197.93553 -197.93553 0.023871579 0.039298459 0.039158558 -0.0068422814 -197.93553 0 911500 -197.93553 -197.93553 0.058327242 0.10796693 0.12019813 -0.053183332 -197.93553 0 911600 -197.93553 -197.93553 0.028293096 0.07386649 0.067660945 -0.056648147 -197.93553 0 911700 -197.93553 -197.93553 0.021391813 0.062330186 0.056312267 -0.054467015 -197.93553 0 911800 -197.93553 -197.93553 0.025470789 0.027931446 -0.0081763871 0.056657308 -197.93553 0 911900 -197.93553 -197.93553 0.037396758 0.059961206 0.053918535 -0.0016894649 -197.93553 0 912000 -197.93553 -197.93553 0.029028586 0.050573432 0.037013754 -0.00050142752 -197.93553 0 912100 -197.93553 -197.93553 0.0040196937 0.0011978216 0.0079293645 0.0029318949 -197.93553 0 912200 -197.93553 -197.93553 -0.0010559345 0.0012143002 -0.0064030805 0.0020209766 -197.93553 0 912271 -197.93553 -197.93553 -2.3085388e-05 8.6874603e-05 -7.0209709e-05 -8.5921058e-05 -197.93553 0 Loop time of 66.2661 on 1 procs for 1954 steps with 116 atoms 96.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.933784072 -197.935532667 -197.935532667 Force two-norm initial, final = 0.493293 7.53171e-06 Force max component initial, final = 0.433879 1.79293e-06 Final line search alpha, max atom move = 0.5 8.96464e-07 Iterations, force evaluations = 1954 3907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.614 | 60.614 | 60.614 | 0.0 | 91.47 Neigh | 1.7728 | 1.7728 | 1.7728 | 0.0 | 2.68 Comm | 1.1609 | 1.1609 | 1.1609 | 0.0 | 1.75 Output | 0.018319 | 0.018319 | 0.018319 | 0.0 | 0.03 Modify | 0.025325 | 0.025325 | 0.025325 | 0.0 | 0.04 Other | | 2.674 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 232 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912271 -197.99422 -197.99422 -19.474601 51.522641 -1.1167712 -108.82967 -197.99422 0 912300 -197.99579 -197.99579 4.9879409 3.7351064 8.5357443 2.6929721 -197.99579 0 912400 -197.99602 -197.99602 3.0597014 0.66322227 2.0097572 6.5061247 -197.99602 0 912500 -197.99607 -197.99607 -0.36126612 -0.63498337 -0.43573052 -0.013084463 -197.99607 0 912600 -197.99608 -197.99608 -0.026515091 0.13280717 0.10220597 -0.31455841 -197.99608 0 912700 -197.99608 -197.99608 0.055914756 0.023701981 0.016406798 0.12763549 -197.99608 0 912800 -197.99608 -197.99608 0.13663576 0.11116113 0.16411841 0.13462776 -197.99608 0 912900 -197.99608 -197.99608 -0.17151489 -0.10978128 -0.091904899 -0.31285849 -197.99608 0 913000 -197.99608 -197.99608 -0.095217747 -0.058828231 -0.061183995 -0.16564101 -197.99608 0 913100 -197.99608 -197.99608 -0.1947096 -0.11288393 -0.12257908 -0.34866578 -197.99608 0 913200 -197.99608 -197.99608 -0.08312323 -0.04931275 -0.043159959 -0.15689698 -197.99608 0 913300 -197.99608 -197.99608 -0.059010253 -0.028992069 -0.034158597 -0.11388009 -197.99608 0 913400 -197.99608 -197.99608 0.033141344 0.018204487 0.018120335 0.06309921 -197.99608 0 913500 -197.99608 -197.99608 0.024175135 0.016166158 0.016094841 0.040264405 -197.99608 0 913600 -197.99608 -197.99608 0.020974323 0.014877374 0.015337573 0.032708021 -197.99608 0 913700 -197.99608 -197.99608 -0.009751669 -0.0098747722 -0.0068913581 -0.012488877 -197.99608 0 913800 -197.99608 -197.99608 -0.014863807 -0.01540021 -0.0028621565 -0.026329054 -197.99608 0 913900 -197.99608 -197.99608 -0.0040165111 -0.0028404037 -0.0052948593 -0.0039142705 -197.99608 0 913966 -197.99608 -197.99608 -3.8470635e-06 5.4234131e-06 3.949355e-05 -5.6458153e-05 -197.99608 0 Loop time of 58.0543 on 1 procs for 1695 steps with 116 atoms 97.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.994218115 -197.996084027 -197.996084027 Force two-norm initial, final = 0.498529 3.06057e-06 Force max component initial, final = 0.44377 6.68323e-07 Final line search alpha, max atom move = 0.5 3.34161e-07 Iterations, force evaluations = 1695 3389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.994 | 51.994 | 51.994 | 0.0 | 89.56 Neigh | 2.6303 | 2.6303 | 2.6303 | 0.0 | 4.53 Comm | 0.98356 | 0.98356 | 0.98356 | 0.0 | 1.69 Output | 0.021087 | 0.021087 | 0.021087 | 0.0 | 0.04 Modify | 0.044851 | 0.044851 | 0.044851 | 0.0 | 0.08 Other | | 2.38 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 280 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913966 -198.05294 -198.05294 -20.509292 45.863575 -0.28279151 -107.10866 -198.05294 0 914000 -198.05449 -198.05449 2.050557 5.8269328 3.7169513 -3.392213 -198.05449 0 914100 -198.0547 -198.0547 2.3236204 4.0743263 -0.82439231 3.7209272 -198.0547 0 914200 -198.05473 -198.05473 -0.35402481 -0.34053738 0.72485388 -1.4463909 -198.05473 0 914300 -198.05474 -198.05474 0.82706846 1.2328138 -0.31781368 1.5662053 -198.05474 0 914400 -198.05474 -198.05474 0.1136821 0.2018665 0.18364977 -0.044469965 -198.05474 0 914500 -198.05474 -198.05474 -0.090801108 -0.26059961 -0.20910481 0.1973011 -198.05474 0 914600 -198.05474 -198.05474 -0.13308079 -0.21576816 -0.25124013 0.067765913 -198.05474 0 914700 -198.05474 -198.05474 -0.1146491 -0.20942188 -0.21935253 0.084827113 -198.05474 0 914800 -198.05474 -198.05474 -0.090643106 -0.26118685 -0.26207241 0.25132994 -198.05474 0 914900 -198.05474 -198.05474 0.014116129 -0.073929176 -0.14122092 0.25749848 -198.05474 0 915000 -198.05474 -198.05474 -0.06607572 -0.12039461 -0.14055614 0.062723589 -198.05474 0 915100 -198.05474 -198.05474 -0.023857528 -0.039434976 -0.031645454 -0.00049215387 -198.05474 0 915200 -198.05474 -198.05474 0.12109472 0.10327498 0.067173146 0.19283605 -198.05474 0 915300 -198.05474 -198.05474 -0.0025382373 -0.008565336 -0.0041602723 0.0051108965 -198.05474 0 915400 -198.05474 -198.05474 0.00075470704 -0.00059765565 0.00012228365 0.0027394931 -198.05474 0 915452 -198.05474 -198.05474 -6.9214852e-06 -0.0020075355 0.0095455451 -0.0075587741 -198.05474 0 Loop time of 51.1218 on 1 procs for 1486 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 = -198.052938328 -198.054739152 -198.054739152 Force two-norm initial, final = 0.482296 5.13992e-05 Force max component initial, final = 0.43667 3.89126e-05 Final line search alpha, max atom move = 1 3.89126e-05 Iterations, force evaluations = 1486 2972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.64 | 45.64 | 45.64 | 0.0 | 89.28 Neigh | 2.6253 | 2.6253 | 2.6253 | 0.0 | 5.14 Comm | 0.69777 | 0.69777 | 0.69777 | 0.0 | 1.36 Output | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.00 Modify | 0.0034456 | 0.0034456 | 0.0034456 | 0.0 | 0.01 Other | | 2.155 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 266 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 915452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915452 -198.10616 -198.10616 -16.834689 38.969137 4.8742769 -94.347482 -198.10616 0 915500 -198.10751 -198.10751 1.0132054 1.2733273 1.0241753 0.74211359 -198.10751 0 915600 -198.10759 -198.10759 0.89358609 0.94482701 0.32441453 1.4115167 -198.10759 0 915700 -198.1076 -198.1076 1.1482756 2.5732876 1.1508219 -0.27928267 -198.1076 0 915800 -198.1076 -198.1076 0.19813278 0.32832464 0.3375062 -0.071432495 -198.1076 0 915900 -198.1076 -198.1076 -0.10721926 -0.15216893 -0.19333196 0.023843104 -198.1076 0 916000 -198.1076 -198.1076 0.15160169 0.22145735 0.23121001 0.0021377022 -198.1076 0 916100 -198.1076 -198.1076 0.081392863 -0.13272001 0.39922265 -0.022324053 -198.1076 0 916200 -198.1076 -198.1076 -0.035551211 -0.042201154 -0.056155449 -0.0082970311 -198.1076 0 916300 -198.1076 -198.1076 0.10040605 -0.12274049 0.4463841 -0.022425458 -198.1076 0 916400 -198.1076 -198.1076 -0.043956465 -0.087426056 0.05052326 -0.094966599 -198.1076 0 916500 -198.1076 -198.1076 0.0030554685 0.01414113 0.011512784 -0.016487509 -198.1076 0 916600 -198.1076 -198.1076 -0.022079816 -0.04132413 -0.040315318 0.015399998 -198.1076 0 916618 -198.1076 -198.1076 0.024419531 0.014451778 0.024749474 0.034057341 -198.1076 0 Loop time of 39.4668 on 1 procs for 1166 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 = -198.10616336 -198.107604816 -198.107604816 Force two-norm initial, final = 0.423257 0.000183418 Force max component initial, final = 0.38458 0.000138858 Final line search alpha, max atom move = 1 0.000138858 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.891 | 35.891 | 35.891 | 0.0 | 90.94 Neigh | 1.6232 | 1.6232 | 1.6232 | 0.0 | 4.11 Comm | 0.51755 | 0.51755 | 0.51755 | 0.0 | 1.31 Output | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.00 Modify | 0.0026815 | 0.0026815 | 0.0026815 | 0.0 | 0.01 Other | | 1.431 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 171 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 916618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916618 -198.14978 -198.14978 -14.931316 25.16581 7.9385732 -77.898331 -198.14978 0 916700 -198.15069 -198.15069 -0.77758816 -2.2849189 -0.91482654 0.86698098 -198.15069 0 916800 -198.15073 -198.15073 -0.61578068 -0.053224048 -1.0483608 -0.74575721 -198.15073 0 916900 -198.15075 -198.15075 -0.92004489 -0.30544868 -0.16789573 -2.2867903 -198.15075 0 917000 -198.15075 -198.15075 -0.13133693 -0.12095818 -0.085142422 -0.18791019 -198.15075 0 917100 -198.15075 -198.15075 0.16435501 0.26345415 0.323433 -0.093822119 -198.15075 0 917200 -198.15075 -198.15075 0.11659618 0.2415478 0.20691539 -0.098674646 -198.15075 0 917300 -198.15075 -198.15075 0.057834681 0.062498638 -0.042576009 0.15358141 -198.15075 0 917400 -198.15075 -198.15075 0.02014844 -0.063218101 0.023425709 0.10023771 -198.15075 0 917500 -198.15075 -198.15075 -0.0024921096 -0.00055557539 -0.0024700429 -0.0044507105 -198.15075 0 917600 -198.15075 -198.15075 -0.0074549429 -0.012671639 -0.0065670756 -0.0031261139 -198.15075 0 917700 -198.15075 -198.15075 -0.0092931906 0.005799762 -0.011804585 -0.021874749 -198.15075 0 917800 -198.15075 -198.15075 6.8830656e-08 7.637269e-08 -1.3273097e-06 1.4574289e-06 -198.15075 0 917900 -198.15075 -198.15075 3.8344896e-08 -5.1790187e-08 1.1250615e-07 5.4318725e-08 -198.15075 0 918000 -198.15075 -198.15075 -2.1898965e-10 -8.1688518e-11 -1.5686057e-09 9.9332521e-10 -198.15075 0 918100 -198.15075 -198.15075 1.7607095e-10 2.5199086e-10 1.8399361e-10 9.2228386e-11 -198.15075 0 918186 -198.15075 -198.15075 1.2453746e-10 1.8482538e-10 1.7128102e-10 1.7505993e-11 -198.15075 0 Loop time of 53.222 on 1 procs for 1568 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 = -198.149779127 -198.150753904 -198.150753904 Force two-norm initial, final = 0.3408 1.17876e-12 Force max component initial, final = 0.317496 7.53071e-13 Final line search alpha, max atom move = 1 7.53071e-13 Iterations, force evaluations = 1568 3134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.394 | 48.394 | 48.394 | 0.0 | 90.93 Neigh | 1.8353 | 1.8353 | 1.8353 | 0.0 | 3.45 Comm | 0.70241 | 0.70241 | 0.70241 | 0.0 | 1.32 Output | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.00 Modify | 0.0038176 | 0.0038176 | 0.0038176 | 0.0 | 0.01 Other | | 2.286 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 216 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918186 -198.18026 -198.18026 -9.4429165 10.648163 12.607648 -51.58456 -198.18026 0 918200 -198.18063 -198.18063 -0.21416224 -0.87281059 -0.96997005 1.2002939 -198.18063 0 918300 -198.18073 -198.18073 -0.23200341 0.029687977 -0.0878344 -0.63786382 -198.18073 0 918400 -198.18073 -198.18073 -0.1881804 -0.003599287 -0.0037121042 -0.55722981 -198.18073 0 918500 -198.18073 -198.18073 -0.33414366 -0.16940333 -0.16267188 -0.67035576 -198.18073 0 918600 -198.18073 -198.18073 -0.045283908 -0.085930208 -0.13499653 0.085075011 -198.18073 0 918700 -198.18073 -198.18073 -0.020578566 -0.035580949 -0.083273657 0.057118907 -198.18073 0 918800 -198.18073 -198.18073 0.035703437 0.028612046 0.05278553 0.025712736 -198.18073 0 918900 -198.18073 -198.18073 0.026277124 0.012934698 0.0075750936 0.05832158 -198.18073 0 919000 -198.18073 -198.18073 0.00066591063 0.003764245 -0.00087354461 -0.00089296852 -198.18073 0 919100 -198.18073 -198.18073 0.0074186889 0.014262311 0.0008654134 0.0071283426 -198.18073 0 919200 -198.18073 -198.18073 -0.0003918724 -0.0012462053 0.00024836608 -0.00017777795 -198.18073 0 919300 -198.18073 -198.18073 8.3911091e-05 0.00079372101 -0.0004509771 -9.1010632e-05 -198.18073 0 919400 -198.18073 -198.18073 8.1270592e-08 -2.7280724e-07 2.2725918e-07 2.8935983e-07 -198.18073 0 919500 -198.18073 -198.18073 4.6857835e-10 2.1664244e-10 -1.9862342e-09 3.1753268e-09 -198.18073 0 919600 -198.18073 -198.18073 -9.7371003e-11 -1.5400018e-10 -2.2686122e-11 -1.1542671e-10 -198.18073 0 919612 -198.18073 -198.18073 1.1302436e-10 -2.2980453e-10 -1.2487473e-10 6.9375234e-10 -198.18073 0 Loop time of 47.3559 on 1 procs for 1426 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 = -198.180262832 -198.180734171 -198.180734171 Force two-norm initial, final = 0.224872 3.74989e-12 Force max component initial, final = 0.210222 2.82759e-12 Final line search alpha, max atom move = 1 2.82759e-12 Iterations, force evaluations = 1426 2852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.132 | 44.132 | 44.132 | 0.0 | 93.19 Neigh | 0.84323 | 0.84323 | 0.84323 | 0.0 | 1.78 Comm | 0.57316 | 0.57316 | 0.57316 | 0.0 | 1.21 Output | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.00 Modify | 0.040727 | 0.040727 | 0.040727 | 0.0 | 0.09 Other | | 1.767 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 118 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919612 -198.19525 -198.19525 -3.2184167 -3.8545672 17.473258 -23.273941 -198.19525 0 919700 -198.19536 -198.19536 0.3916579 -0.22950029 0.41985169 0.9846223 -198.19536 0 919800 -198.19536 -198.19536 0.57985656 0.33088668 0.28706137 1.1216216 -198.19536 0 919900 -198.19537 -198.19537 0.22465766 0.10667473 0.11354408 0.45375417 -198.19537 0 920000 -198.19537 -198.19537 0.030858682 -0.041075233 0.19417451 -0.060523226 -198.19537 0 920100 -198.19537 -198.19537 -0.017233446 0.00043148075 -0.0089915267 -0.043140292 -198.19537 0 920200 -198.19537 -198.19537 -0.0095080879 -0.019461803 0.012579308 -0.021641769 -198.19537 0 920300 -198.19537 -198.19537 0.030080168 0.025148812 0.028393932 0.036697758 -198.19537 0 920400 -198.19537 -198.19537 -3.7813352e-06 -0.00060405381 0.00034765903 0.00024505077 -198.19537 0 920500 -198.19537 -198.19537 2.1673873e-06 -5.4306441e-06 5.1241699e-06 6.8086361e-06 -198.19537 0 920600 -198.19537 -198.19537 9.3817095e-08 3.8759101e-08 1.4645571e-07 9.6236475e-08 -198.19537 0 920678 -198.19537 -198.19537 2.2687248e-10 -5.3958339e-09 1.9605509e-09 4.1159005e-09 -198.19537 0 Loop time of 35.3324 on 1 procs for 1066 steps with 116 atoms 97.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.195249748 -198.195366468 -198.195366468 Force two-norm initial, final = 0.121591 1.62855e-10 Force max component initial, final = 0.0948392 3.56543e-11 Final line search alpha, max atom move = 0.5 1.78271e-11 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.727 | 32.727 | 32.727 | 0.0 | 92.63 Neigh | 0.50807 | 0.50807 | 0.50807 | 0.0 | 1.44 Comm | 0.64842 | 0.64842 | 0.64842 | 0.0 | 1.84 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0026908 | 0.0026908 | 0.0026908 | 0.0 | 0.01 Other | | 1.445 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 64 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 920678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920678 -198.19423 -198.19423 -0.93322958 -23.54221 21.133079 -0.39055812 -198.19423 0 920700 -198.19425 -198.19425 0.14025267 0.27792277 0.15593405 -0.013098832 -198.19425 0 920800 -198.19425 -198.19425 -0.087076827 -0.29629257 -0.14909187 0.18415397 -198.19425 0 920900 -198.19425 -198.19425 0.002367932 -0.01276625 0.050907225 -0.031037179 -198.19425 0 921000 -198.19425 -198.19425 0.031616566 0.094647061 0.018942334 -0.018739697 -198.19425 0 921100 -198.19425 -198.19425 -0.0068860097 -0.016375441 0.007692466 -0.011975054 -198.19425 0 921200 -198.19425 -198.19425 -0.00122851 -0.0005802852 0.00028282468 -0.0033880693 -198.19425 0 921300 -198.19425 -198.19425 -0.00022257814 0.00010244793 -0.0010407953 0.00027061294 -198.19425 0 921384 -198.19425 -198.19425 -2.503476e-10 -1.646902e-06 6.2073295e-07 1.025418e-06 -198.19425 0 Loop time of 22.9705 on 1 procs for 706 steps with 116 atoms 96.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.194226081 -198.19424755 -198.19424755 Force two-norm initial, final = 0.129077 6.68857e-07 Force max component initial, final = 0.0959293 2.3526e-07 Final line search alpha, max atom move = 0.5 1.1763e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.591 | 21.591 | 21.591 | 0.0 | 94.00 Neigh | 0.093465 | 0.093465 | 0.093465 | 0.0 | 0.41 Comm | 0.30032 | 0.30032 | 0.30032 | 0.0 | 1.31 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.022221 | 0.022221 | 0.022221 | 0.0 | 0.10 Other | | 0.9629 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 8 Dangerous builds = 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 : 921384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921384 -198.17832 -198.17832 6.9648113 -36.09057 24.836246 32.148759 -198.17832 0 921400 -198.17846 -198.17846 1.6069036 1.5989431 1.8326239 1.3891438 -198.17846 0 921500 -198.1785 -198.1785 -0.22403488 -0.26945206 -0.20371068 -0.19894191 -198.1785 0 921600 -198.17851 -198.17851 0.13044665 -0.15027479 0.16989539 0.37171936 -198.17851 0 921700 -198.17851 -198.17851 0.41735065 0.16223483 0.1069056 0.98291151 -198.17851 0 921800 -198.17851 -198.17851 0.18748939 0.073375093 0.075549099 0.41354398 -198.17851 0 921900 -198.17851 -198.17851 0.15955186 0.070504364 0.072331683 0.33581953 -198.17851 0 922000 -198.17851 -198.17851 0.18379212 0.085219371 0.087445633 0.37871135 -198.17851 0 922100 -198.17851 -198.17851 0.29692331 0.38483847 0.27218537 0.2337461 -198.17851 0 922200 -198.17851 -198.17851 -0.012066341 -0.0031463464 -0.0033681351 -0.029684543 -198.17851 0 922300 -198.17851 -198.17851 -0.0076328168 -0.00081011388 -0.0010378243 -0.021050512 -198.17851 0 922400 -198.17851 -198.17851 -0.010426128 -0.0064431163 -0.012896583 -0.011938684 -198.17851 0 922500 -198.17851 -198.17851 2.1166671e-05 2.4978725e-05 1.7342662e-05 2.1178627e-05 -198.17851 0 922600 -198.17851 -198.17851 1.1727455e-06 9.1130717e-06 -6.8098859e-06 1.2150505e-06 -198.17851 0 922700 -198.17851 -198.17851 -2.3993819e-09 -2.2634876e-08 1.743833e-08 -2.0015996e-09 -198.17851 0 922721 -198.17851 -198.17851 1.0402911e-09 1.2344429e-09 -1.1433782e-09 3.0298085e-09 -198.17851 0 Loop time of 44.3151 on 1 procs for 1337 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 = -198.178318845 -198.178508347 -198.178508347 Force two-norm initial, final = 0.222716 2.42365e-11 Force max component initial, final = 0.14706 1.23444e-11 Final line search alpha, max atom move = 1 1.23444e-11 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.55 | 41.55 | 41.55 | 0.0 | 93.76 Neigh | 0.59555 | 0.59555 | 0.59555 | 0.0 | 1.34 Comm | 0.66294 | 0.66294 | 0.66294 | 0.0 | 1.50 Output | 0.00060248 | 0.00060248 | 0.00060248 | 0.0 | 0.00 Modify | 0.0030665 | 0.0030665 | 0.0030665 | 0.0 | 0.01 Other | | 1.502 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 922721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922721 -198.15048 -198.15048 6.3497347 -52.888107 25.939135 45.998176 -198.15048 0 922800 -198.15089 -198.15089 -0.41784189 -0.39926243 -0.36057473 -0.4936885 -198.15089 0 922900 -198.15091 -198.15091 -0.26708467 -0.41585537 -0.42803716 0.042638522 -198.15091 0 923000 -198.15091 -198.15091 -0.094880534 -0.19660658 -0.18817499 0.10013997 -198.15091 0 923100 -198.15091 -198.15091 -0.26548836 -0.31016821 -0.27481343 -0.21148344 -198.15091 0 923200 -198.15091 -198.15091 0.057422675 0.028528145 -0.033306408 0.17704629 -198.15091 0 923300 -198.15091 -198.15091 -0.004979112 -0.021950779 -0.0049195678 0.011933011 -198.15091 0 923353 -198.15091 -198.15091 0.0048435197 0.010689134 -0.0013713411 0.0052127665 -198.15091 0 Loop time of 21.5339 on 1 procs for 632 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 = -198.150479441 -198.150906468 -198.150906468 Force two-norm initial, final = 0.30721 5.35346e-05 Force max component initial, final = 0.215501 4.35713e-05 Final line search alpha, max atom move = 1 4.35713e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.319 | 19.319 | 19.319 | 0.0 | 89.71 Neigh | 0.87346 | 0.87346 | 0.87346 | 0.0 | 4.06 Comm | 0.3991 | 0.3991 | 0.3991 | 0.0 | 1.85 Output | 0.020644 | 0.020644 | 0.020644 | 0.0 | 0.10 Modify | 0.0014637 | 0.0014637 | 0.0014637 | 0.0 | 0.01 Other | | 0.9204 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 923353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923353 -198.11433 -198.11433 12.223283 -57.585321 26.663499 67.59167 -198.11433 0 923400 -198.115 -198.115 4.5302416 0.64619391 4.8515523 8.0929786 -198.115 0 923500 -198.11505 -198.11505 -0.37681163 -0.42491065 -0.36816958 -0.33735467 -198.11505 0 923600 -198.11507 -198.11507 0.26066769 -0.016633317 0.19080243 0.60783397 -198.11507 0 923700 -198.11507 -198.11507 0.13192534 0.085652046 0.06901398 0.24110999 -198.11507 0 923800 -198.11507 -198.11507 0.0081332845 0.02956103 0.018852081 -0.024013257 -198.11507 0 923900 -198.11507 -198.11507 0.0056686205 0.0088403791 0.0043453458 0.0038201367 -198.11507 0 924000 -198.11507 -198.11507 0.0072995803 0.0086830734 0.013565828 -0.00035016103 -198.11507 0 924100 -198.11507 -198.11507 -0.012284352 -0.01322748 -0.0011449556 -0.022480621 -198.11507 0 924200 -198.11507 -198.11507 0.012291663 0.0063049347 0.0025006313 0.028069423 -198.11507 0 924300 -198.11507 -198.11507 -0.002677222 -0.0022706803 0.0009035953 -0.0066645811 -198.11507 0 924400 -198.11507 -198.11507 6.5104046e-06 9.5837157e-06 2.5012382e-05 -1.5064884e-05 -198.11507 0 924446 -198.11507 -198.11507 2.2185077e-08 7.1801218e-08 1.3808108e-07 -1.4332707e-07 -198.11507 0 Loop time of 36.3481 on 1 procs for 1093 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.114330607 -198.115065643 -198.115065643 Force two-norm initial, final = 0.381529 5.67401e-09 Force max component initial, final = 0.27543 1.11601e-09 Final line search alpha, max atom move = 0.5 5.58007e-10 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.226 | 33.226 | 33.226 | 0.0 | 91.41 Neigh | 1.15 | 1.15 | 1.15 | 0.0 | 3.16 Comm | 0.55259 | 0.55259 | 0.55259 | 0.0 | 1.52 Output | 0.00045252 | 0.00045252 | 0.00045252 | 0.0 | 0.00 Modify | 0.0024142 | 0.0024142 | 0.0024142 | 0.0 | 0.01 Other | | 1.417 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 138 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 : 924446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924446 -198.074 -198.074 12.203676 -62.369003 26.584965 72.395066 -198.074 0 924500 -198.07483 -198.07483 1.7853677 3.726031 1.4691117 0.16096027 -198.07483 0 924600 -198.07488 -198.07488 0.93086384 2.9094147 1.7435338 -1.8603569 -198.07488 0 924700 -198.07488 -198.07488 0.12430227 0.21270296 0.18262759 -0.022423748 -198.07488 0 924800 -198.07488 -198.07488 -0.36343949 -0.40943299 -0.35596579 -0.32491968 -198.07488 0 924900 -198.07488 -198.07488 -0.034213431 -0.057086553 -0.057293527 0.011739788 -198.07488 0 925000 -198.07488 -198.07488 -0.02776924 -0.060591478 -0.057460946 0.034744702 -198.07488 0 925100 -198.07488 -198.07488 -0.0022819742 0.0010296853 0.00069023423 -0.0085658423 -198.07488 0 925200 -198.07488 -198.07488 -0.011146733 -0.01607581 -0.013263423 -0.0041009673 -198.07488 0 925300 -198.07488 -198.07488 -0.019227511 -0.032661539 -0.032728868 0.0077078733 -198.07488 0 925400 -198.07488 -198.07488 -0.015565593 -0.027605652 -0.025747345 0.0066562177 -198.07488 0 925443 -198.07488 -198.07488 0.010075664 0.003133434 0.004194148 0.022899411 -198.07488 0 Loop time of 32.4456 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.074002288 -198.074883298 -198.074883298 Force two-norm initial, final = 0.408587 9.59777e-05 Force max component initial, final = 0.295036 9.33085e-05 Final line search alpha, max atom move = 1 9.33085e-05 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.946 | 28.946 | 28.946 | 0.0 | 89.21 Neigh | 1.5648 | 1.5648 | 1.5648 | 0.0 | 4.82 Comm | 0.62075 | 0.62075 | 0.62075 | 0.0 | 1.91 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.022549 | 0.022549 | 0.022549 | 0.0 | 0.07 Other | | 1.291 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 176 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 : 925443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925443 -198.03315 -198.03315 14.519362 -58.865569 25.236042 77.187613 -198.03315 0 925500 -198.034 -198.034 0.1908519 4.3952055 -4.0733021 0.2506523 -198.034 0 925600 -198.03407 -198.03407 0.030140031 -0.20400547 0.4975319 -0.20310634 -198.03407 0 925700 -198.03407 -198.03407 0.57632795 0.89252531 0.63179178 0.20466677 -198.03407 0 925800 -198.03407 -198.03407 -0.0026538016 0.016919881 0.01820012 -0.043081406 -198.03407 0 925900 -198.03407 -198.03407 -0.032340723 -0.0055467166 0.004081409 -0.095556861 -198.03407 0 926000 -198.03407 -198.03407 -0.096676535 -0.028632259 -0.065753777 -0.19564357 -198.03407 0 926100 -198.03407 -198.03407 -0.094289742 -0.055913972 -0.044886744 -0.18206851 -198.03407 0 926200 -198.03407 -198.03407 0.0268273 0.050655279 0.064785742 -0.034959122 -198.03407 0 926300 -198.03407 -198.03407 -0.0046832279 -0.0055816473 -0.0052864148 -0.0031816215 -198.03407 0 926318 -198.03407 -198.03407 -0.0010060827 0.0012722826 5.3220243e-06 -0.0042958528 -198.03407 0 Loop time of 28.203 on 1 procs for 875 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.033146524 -198.034069846 -198.034069846 Force two-norm initial, final = 0.413333 2.3665e-05 Force max component initial, final = 0.314602 1.75065e-05 Final line search alpha, max atom move = 1 1.75065e-05 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.51 | 25.51 | 25.51 | 0.0 | 90.45 Neigh | 0.88648 | 0.88648 | 0.88648 | 0.0 | 3.14 Comm | 0.438 | 0.438 | 0.438 | 0.0 | 1.55 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.018235 | 0.018235 | 0.018235 | 0.0 | 0.06 Other | | 1.35 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 112 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926318 -197.99499 -197.99499 12.696779 -55.69029 21.533628 72.246999 -197.99499 0 926400 -197.99575 -197.99575 3.9499407 0.75619139 5.1428932 5.9507377 -197.99575 0 926500 -197.99577 -197.99577 -0.82147179 -2.1440231 -0.12956183 -0.19083042 -197.99577 0 926600 -197.99578 -197.99578 -0.051799149 0.83766694 -0.32309649 -0.66996789 -197.99578 0 926700 -197.99578 -197.99578 0.070404049 0.3288638 -0.065419949 -0.052231704 -197.99578 0 926800 -197.99578 -197.99578 -0.15873632 0.029972224 -0.30803486 -0.19814632 -197.99578 0 926900 -197.99578 -197.99578 0.0053654324 0.0076942546 -0.0012766515 0.009678694 -197.99578 0 927000 -197.99578 -197.99578 -0.00036244187 -0.0011191734 -0.0027696244 0.0028014722 -197.99578 0 927100 -197.99578 -197.99578 -0.0050111899 -0.0067770841 -0.0090392305 0.00078274491 -197.99578 0 927200 -197.99578 -197.99578 0.00019856517 0.00070467 0.00023739927 -0.00034637376 -197.99578 0 927300 -197.99578 -197.99578 4.3768288e-06 1.6828684e-06 -1.457055e-05 2.6018168e-05 -197.99578 0 927321 -197.99578 -197.99578 -0.00022314731 -0.00045664862 9.1005546e-07 -0.00021370337 -197.99578 0 Loop time of 33.0113 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.994986625 -197.995782064 -197.995782064 Force two-norm initial, final = 0.386323 2.09063e-06 Force max component initial, final = 0.294505 1.86222e-06 Final line search alpha, max atom move = 1 1.86222e-06 Iterations, force evaluations = 1003 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.433 | 29.433 | 29.433 | 0.0 | 89.16 Neigh | 1.5972 | 1.5972 | 1.5972 | 0.0 | 4.84 Comm | 0.68972 | 0.68972 | 0.68972 | 0.0 | 2.09 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.022608 | 0.022608 | 0.022608 | 0.0 | 0.07 Other | | 1.269 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 210 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 927321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927321 -197.96203 -197.96203 13.278317 -44.673043 18.848374 65.659621 -197.96203 0 927400 -197.96262 -197.96262 4.0859104 5.1244127 3.7726594 3.3606592 -197.96262 0 927500 -197.96264 -197.96264 -1.1004814 -2.6253317 -1.0764497 0.40033716 -197.96264 0 927600 -197.96264 -197.96264 -0.29567845 0.01378271 -0.039833463 -0.86098458 -197.96264 0 927700 -197.96264 -197.96264 0.017467632 -0.065175098 0.18554523 -0.067967235 -197.96264 0 927800 -197.96264 -197.96264 -0.064058713 -0.02648919 -0.038808905 -0.12687804 -197.96264 0 927900 -197.96264 -197.96264 -0.080483745 -0.030092872 -0.041929944 -0.16942842 -197.96264 0 928000 -197.96264 -197.96264 -0.12462846 -0.054674168 -0.053111155 -0.26610006 -197.96264 0 928100 -197.96264 -197.96264 -0.010319017 -0.0043382025 -0.0043979422 -0.022220906 -197.96264 0 928200 -197.96264 -197.96264 -0.0024081441 -0.00056971169 0.00026870558 -0.0069234263 -197.96264 0 928239 -197.96264 -197.96264 0.0033788223 0.01574574 0.0068094532 -0.012418727 -197.96264 0 Loop time of 30.3206 on 1 procs for 918 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.962025064 -197.962643875 -197.962643875 Force two-norm initial, final = 0.336455 9.1863e-05 Force max component initial, final = 0.267684 6.42159e-05 Final line search alpha, max atom move = 1 6.42159e-05 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.694 | 26.694 | 26.694 | 0.0 | 88.04 Neigh | 1.6444 | 1.6444 | 1.6444 | 0.0 | 5.42 Comm | 0.69459 | 0.69459 | 0.69459 | 0.0 | 2.29 Output | 0.00043964 | 0.00043964 | 0.00043964 | 0.0 | 0.00 Modify | 0.002038 | 0.002038 | 0.002038 | 0.0 | 0.01 Other | | 1.285 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 198 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928239 -197.93628 -197.93628 9.0699562 -36.042093 13.70027 49.551692 -197.93628 0 928300 -197.93663 -197.93663 -0.09450723 1.9385009 1.3582797 -3.5803023 -197.93663 0 928400 -197.93664 -197.93664 -0.10786306 0.11129709 0.10636161 -0.5412479 -197.93664 0 928500 -197.93664 -197.93664 0.76738536 0.8863407 0.99250542 0.42330996 -197.93664 0 928600 -197.93665 -197.93665 -0.13101477 -0.62613408 -0.15864938 0.39173916 -197.93665 0 928700 -197.93665 -197.93665 0.08893915 0.17441478 0.16387249 -0.071469824 -197.93665 0 928800 -197.93665 -197.93665 0.10060639 0.19837816 0.16217729 -0.058736296 -197.93665 0 928900 -197.93665 -197.93665 0.03725852 0.080351124 0.074936673 -0.043512237 -197.93665 0 929000 -197.93665 -197.93665 -0.0048234437 -0.018345201 0.031524217 -0.027649347 -197.93665 0 929100 -197.93665 -197.93665 -0.018817036 -0.041114697 -0.011269208 -0.0040672019 -197.93665 0 929200 -197.93665 -197.93665 0.00066827042 -0.00076469505 -0.0023972086 0.0051667149 -197.93665 0 929300 -197.93665 -197.93665 -0.0015407944 0.0023589397 0.0025590005 -0.0095403234 -197.93665 0 929400 -197.93665 -197.93665 1.2137404e-05 1.8024389e-05 1.9998094e-05 -1.6102718e-06 -197.93665 0 929500 -197.93665 -197.93665 2.9091329e-09 -1.7431924e-07 -3.9976132e-07 5.8280796e-07 -197.93665 0 929600 -197.93665 -197.93665 -2.9812659e-08 6.0388658e-07 -1.3659282e-07 -5.5673174e-07 -197.93665 0 929700 -197.93665 -197.93665 -6.7047312e-08 -4.2809896e-08 -1.2567511e-07 -3.2656927e-08 -197.93665 0 929756 -197.93665 -197.93665 -5.7343069e-10 -3.0550513e-09 3.4918238e-09 -2.1570646e-09 -197.93665 0 Loop time of 48.4333 on 1 procs for 1517 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.936278973 -197.936645668 -197.936645668 Force two-norm initial, final = 0.258943 2.34548e-11 Force max component initial, final = 0.202041 1.42375e-11 Final line search alpha, max atom move = 1 1.42375e-11 Iterations, force evaluations = 1517 3033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.482 | 44.482 | 44.482 | 0.0 | 91.84 Neigh | 1.5474 | 1.5474 | 1.5474 | 0.0 | 3.19 Comm | 0.76936 | 0.76936 | 0.76936 | 0.0 | 1.59 Output | 0.021059 | 0.021059 | 0.021059 | 0.0 | 0.04 Modify | 0.0033941 | 0.0033941 | 0.0033941 | 0.0 | 0.01 Other | | 1.61 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43122 ave 43122 max 43122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43122 Ave neighs/atom = 371.741 Neighbor list builds = 161 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 : 929756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929756 -197.91895 -197.91895 6.4571188 -23.406075 9.1164107 33.661021 -197.91895 0 929800 -197.91911 -197.91911 -0.30973442 0.76324461 0.70887167 -2.4013195 -197.91911 0 929900 -197.91912 -197.91912 -0.06383011 -0.28436679 0.054249524 0.03862694 -197.91912 0 930000 -197.91912 -197.91912 -0.018376445 -0.014691118 -0.023565198 -0.01687302 -197.91912 0 930100 -197.91912 -197.91912 -0.076927319 -0.11890455 -0.15244043 0.040563016 -197.91912 0 930200 -197.91912 -197.91912 0.02638216 0.07486033 0.0091433576 -0.0048572091 -197.91912 0 930300 -197.91912 -197.91912 -0.0031787105 -0.0028241647 -0.00088369873 -0.005828268 -197.91912 0 930400 -197.91912 -197.91912 -0.0016853767 -0.00059087931 -0.0013603674 -0.0031048835 -197.91912 0 930488 -197.91912 -197.91912 -3.4649349e-05 -3.5102829e-05 -3.3279177e-05 -3.5566041e-05 -197.91912 0 Loop time of 23.446 on 1 procs for 732 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.918952605 -197.919121494 -197.919121494 Force two-norm initial, final = 0.173277 8.09784e-07 Force max component initial, final = 0.137262 1.86455e-07 Final line search alpha, max atom move = 0.5 9.32277e-08 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.446 | 21.446 | 21.446 | 0.0 | 91.47 Neigh | 0.73483 | 0.73483 | 0.73483 | 0.0 | 3.13 Comm | 0.2716 | 0.2716 | 0.2716 | 0.0 | 1.16 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.021945 | 0.021945 | 0.021945 | 0.0 | 0.09 Other | | 0.9716 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 930488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930488 -197.91095 -197.91095 2.7470362 -11.088884 3.8302213 15.499771 -197.91095 0 930500 -197.91098 -197.91098 0.48798726 0.99611062 0.19165017 0.27620097 -197.91098 0 930600 -197.91099 -197.91099 0.02762363 0.27955781 -0.059937772 -0.13674915 -197.91099 0 930700 -197.91099 -197.91099 -0.050554449 -0.008773454 -0.010479548 -0.13241034 -197.91099 0 930800 -197.91099 -197.91099 -0.085149865 -0.044842393 -0.028579793 -0.18202741 -197.91099 0 930900 -197.91099 -197.91099 -0.082431576 -0.086661041 -0.09428983 -0.066343856 -197.91099 0 931000 -197.91099 -197.91099 0.05308116 -0.010611783 0.033243864 0.1366114 -197.91099 0 931100 -197.91099 -197.91099 -0.0019455826 -0.0019429621 0.002900686 -0.0067944717 -197.91099 0 931200 -197.91099 -197.91099 0.0095441551 0.00043553886 0.015719387 0.012477539 -197.91099 0 931300 -197.91099 -197.91099 -0.0041395025 0.0059069458 -0.013054476 -0.005270977 -197.91099 0 931378 -197.91099 -197.91099 -0.0037121619 -0.008448125 -0.0010400555 -0.0016483053 -197.91099 0 Loop time of 27.885 on 1 procs for 890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.91095192 -197.910991218 -197.910991218 Force two-norm initial, final = 0.0802914 4.03586e-05 Force max component initial, final = 0.0632087 3.44546e-05 Final line search alpha, max atom move = 1 3.44546e-05 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.346 | 26.346 | 26.346 | 0.0 | 94.48 Neigh | 0.20036 | 0.20036 | 0.20036 | 0.0 | 0.72 Comm | 0.35017 | 0.35017 | 0.35017 | 0.0 | 1.26 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.022349 | 0.022349 | 0.022349 | 0.0 | 0.08 Other | | 0.9654 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 931378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931378 -197.9127 -197.9127 0.63693739 2.5427016 0.8542714 -1.4861609 -197.9127 0 931400 -197.91271 -197.91271 -0.3969199 -1.1342048 -0.39752383 0.34096896 -197.91271 0 931500 -197.91271 -197.91271 -0.38932542 -0.46017417 -0.25990164 -0.44790046 -197.91271 0 931600 -197.91271 -197.91271 0.02144908 0.047218138 -0.04781178 0.064940882 -197.91271 0 931700 -197.91271 -197.91271 0.098483065 0.023790079 0.040628512 0.2310306 -197.91271 0 931800 -197.91271 -197.91271 -0.0063002575 -0.00894565 -0.0095592864 -0.00039583616 -197.91271 0 931900 -197.91271 -197.91271 -0.0017179214 -0.0039985316 -0.0053056819 0.0041504494 -197.91271 0 932000 -197.91271 -197.91271 -2.4965068e-06 -5.3735367e-05 5.7854819e-05 -1.1608972e-05 -197.91271 0 932012 -197.91271 -197.91271 8.1316125e-08 -8.0099051e-07 9.6251605e-07 8.2422836e-08 -197.91271 0 Loop time of 19.8045 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.912703838 -197.91270875 -197.91270875 Force two-norm initial, final = 0.013309 1.32467e-08 Force max component initial, final = 0.0103696 3.92533e-09 Final line search alpha, max atom move = 0.5 1.96267e-09 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.314 | 18.314 | 18.314 | 0.0 | 92.47 Neigh | 0.069723 | 0.069723 | 0.069723 | 0.0 | 0.35 Comm | 0.34157 | 0.34157 | 0.34157 | 0.0 | 1.72 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0014548 | 0.0014548 | 0.0014548 | 0.0 | 0.01 Other | | 1.078 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 932012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932012 -197.92413 -197.92413 -4.4528281 13.534301 -5.0254372 -21.867349 -197.92413 0 932100 -197.9242 -197.9242 0.12424255 -0.95659664 0.092900402 1.2364239 -197.9242 0 932200 -197.9242 -197.9242 0.083167769 0.43422958 0.32775472 -0.51248099 -197.9242 0 932300 -197.9242 -197.9242 0.15019353 0.24003977 0.24562152 -0.035080701 -197.9242 0 932400 -197.9242 -197.9242 0.0072785058 0.13392608 -0.13133295 0.019242388 -197.9242 0 932500 -197.9242 -197.9242 0.011783932 0.0046412517 -0.082579741 0.11329028 -197.9242 0 932600 -197.9242 -197.9242 0.0036376378 -0.0034868923 0.0098736512 0.0045261546 -197.9242 0 932700 -197.9242 -197.9242 0.0013139261 0.0042563055 0.0040477751 -0.0043623022 -197.9242 0 932800 -197.9242 -197.9242 0.0015904426 0.0046947232 0.001538546 -0.0014619413 -197.9242 0 932900 -197.9242 -197.9242 -0.0019345365 -0.0076844849 -0.0013224252 0.0032033006 -197.9242 0 933000 -197.9242 -197.9242 0.0006086747 0.001471908 0.00096141286 -0.00060729673 -197.9242 0 933019 -197.9242 -197.9242 3.413552e-05 0.00019707204 0.00091340626 -0.0010080717 -197.9242 0 Loop time of 31.7487 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.924126511 -197.92419866 -197.92419866 Force two-norm initial, final = 0.108209 8.74383e-06 Force max component initial, final = 0.0891795 4.11125e-06 Final line search alpha, max atom move = 1 4.11125e-06 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.261 | 29.261 | 29.261 | 0.0 | 92.16 Neigh | 0.38744 | 0.38744 | 0.38744 | 0.0 | 1.22 Comm | 0.61021 | 0.61021 | 0.61021 | 0.0 | 1.92 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.022635 | 0.022635 | 0.022635 | 0.0 | 0.07 Other | | 1.467 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 933019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933019 -197.94464 -197.94464 -7.7519753 26.877871 -11.071928 -39.06187 -197.94464 0 933100 -197.94484 -197.94484 0.75486638 2.4084403 0.66513568 -0.8089768 -197.94484 0 933200 -197.94486 -197.94486 0.3644317 0.25969656 0.26610392 0.56749462 -197.94486 0 933300 -197.94486 -197.94486 -0.64293716 -0.29205306 0.46304636 -2.0998048 -197.94486 0 933400 -197.94486 -197.94486 0.018428523 0.029395811 0.046559882 -0.020670124 -197.94486 0 933500 -197.94486 -197.94486 0.09080521 0.15465971 0.15583379 -0.038077866 -197.94486 0 933600 -197.94486 -197.94486 0.052787796 0.12065211 0.080136907 -0.042425626 -197.94486 0 933700 -197.94486 -197.94486 0.033047381 0.061963048 0.064995242 -0.027816147 -197.94486 0 933800 -197.94486 -197.94486 0.0072376709 -0.0051963622 0.01181857 0.015090805 -197.94486 0 933900 -197.94486 -197.94486 -0.012826482 -0.011576512 0.0052047919 -0.032107726 -197.94486 0 934000 -197.94486 -197.94486 0.00012029932 -4.5126961e-05 0.00011484698 0.00029117795 -197.94486 0 934042 -197.94486 -197.94486 -6.289726e-07 -1.5847117e-05 4.9842207e-06 8.9759786e-06 -197.94486 0 Loop time of 32.9801 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.944637013 -197.944863064 -197.944863064 Force two-norm initial, final = 0.200815 1.13575e-07 Force max component initial, final = 0.159295 6.46113e-08 Final line search alpha, max atom move = 1 6.46113e-08 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.975 | 29.975 | 29.975 | 0.0 | 90.89 Neigh | 1.2723 | 1.2723 | 1.2723 | 0.0 | 3.86 Comm | 0.63663 | 0.63663 | 0.63663 | 0.0 | 1.93 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.0023081 | 0.0023081 | 0.0023081 | 0.0 | 0.01 Other | | 1.093 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 158 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934042 -197.97317 -197.97317 -10.611084 38.000827 -15.104989 -54.72909 -197.97317 0 934100 -197.97358 -197.97358 -3.385767 -4.7945351 -4.2005008 -1.1622653 -197.97358 0 934200 -197.97361 -197.97361 1.5175419 2.1776096 2.1159507 0.2590654 -197.97361 0 934300 -197.97361 -197.97361 0.10268463 0.12652835 0.043637799 0.13788773 -197.97361 0 934400 -197.97361 -197.97361 0.15177583 0.12259664 0.16049189 0.17223897 -197.97361 0 934500 -197.97361 -197.97361 0.0072991586 0.13799085 0.15073375 -0.26682712 -197.97361 0 934600 -197.97361 -197.97361 0.0036888315 -0.033701626 0.051509101 -0.0067409804 -197.97361 0 934700 -197.97361 -197.97361 -0.0014082024 -0.0052659326 -0.002349668 0.0033909933 -197.97361 0 934800 -197.97361 -197.97361 -0.0042499041 -0.0066284616 -0.0040771847 -0.0020440661 -197.97361 0 934900 -197.97361 -197.97361 -0.0072377891 -0.0053480053 -0.0096817638 -0.0066835982 -197.97361 0 935000 -197.97361 -197.97361 -0.0072648035 0.0013113249 -0.010621754 -0.012483981 -197.97361 0 935100 -197.97361 -197.97361 -0.00074177066 4.4152594e-05 -0.00024633965 -0.0020231249 -197.97361 0 935200 -197.97361 -197.97361 -0.00022026861 -0.00035296591 -0.00025778459 -5.0055335e-05 -197.97361 0 935300 -197.97361 -197.97361 -5.9961543e-08 -5.6634618e-08 -9.4132661e-08 -2.9117349e-08 -197.97361 0 935400 -197.97361 -197.97361 2.9933446e-10 1.3929541e-09 -3.6693022e-09 3.1743515e-09 -197.97361 0 935500 -197.97361 -197.97361 1.4296638e-09 1.6515945e-09 -6.7896057e-10 3.3163576e-09 -197.97361 0 935514 -197.97361 -197.97361 1.0892063e-09 -7.4575597e-11 -4.9399736e-10 3.8361919e-09 -197.97361 0 Loop time of 47.9379 on 1 procs for 1472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.973170595 -197.973614533 -197.973614533 Force two-norm initial, final = 0.281653 1.66082e-11 Force max component initial, final = 0.223169 1.56443e-11 Final line search alpha, max atom move = 1 1.56443e-11 Iterations, force evaluations = 1472 2944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.263 | 43.263 | 43.263 | 0.0 | 90.25 Neigh | 2.1091 | 2.1091 | 2.1091 | 0.0 | 4.40 Comm | 0.69138 | 0.69138 | 0.69138 | 0.0 | 1.44 Output | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.00 Modify | 0.039962 | 0.039962 | 0.039962 | 0.0 | 0.08 Other | | 1.833 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 252 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935514 -198.00825 -198.00825 -12.181981 47.544355 -18.605157 -65.48514 -198.00825 0 935600 -198.00888 -198.00888 -1.1117882 -1.2274789 -1.2184559 -0.88942977 -198.00888 0 935700 -198.0089 -198.0089 0.53496312 0.71322589 0.37057343 0.52109004 -198.0089 0 935800 -198.0089 -198.0089 0.1118449 -0.016901401 0.15373762 0.19869849 -198.0089 0 935900 -198.0089 -198.0089 -0.29137281 -0.23115825 -0.23848849 -0.4044717 -198.0089 0 936000 -198.0089 -198.0089 -0.029071336 -0.02638363 -0.050518495 -0.010311884 -198.0089 0 936100 -198.0089 -198.0089 0.041262086 0.02527344 0.027051508 0.07146131 -198.0089 0 936200 -198.0089 -198.0089 -0.0085126984 -0.012052137 -0.0045984022 -0.0088875562 -198.0089 0 936300 -198.0089 -198.0089 0.0013020546 0.0024517269 0.0020875466 -0.00063310976 -198.0089 0 936365 -198.0089 -198.0089 -0.0002971589 -0.00064358426 -0.00046380484 0.00021591241 -198.0089 0 Loop time of 27.6919 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.008246575 -198.008901132 -198.008901132 Force two-norm initial, final = 0.342303 4.71562e-06 Force max component initial, final = 0.267 2.62309e-06 Final line search alpha, max atom move = 1 2.62309e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.785 | 24.785 | 24.785 | 0.0 | 89.50 Neigh | 1.3013 | 1.3013 | 1.3013 | 0.0 | 4.70 Comm | 0.42386 | 0.42386 | 0.42386 | 0.0 | 1.53 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.022233 | 0.022233 | 0.022233 | 0.0 | 0.08 Other | | 1.159 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 144 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 : 936365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936365 -198.04764 -198.04764 -13.961755 53.459123 -22.237934 -73.106453 -198.04764 0 936400 -198.04836 -198.04836 -2.980326 -18.167567 0.092798243 9.1337908 -198.04836 0 936500 -198.04847 -198.04847 0.76588842 0.56861007 1.0176521 0.71140305 -198.04847 0 936600 -198.04847 -198.04847 0.39481439 -0.20831681 0.4467548 0.94600518 -198.04847 0 936700 -198.04848 -198.04848 -0.086722252 -0.15880765 -0.15865143 0.057292329 -198.04848 0 936800 -198.04848 -198.04848 0.074379219 0.13142802 0.11814105 -0.026431407 -198.04848 0 936900 -198.04848 -198.04848 0.055505586 0.11280542 0.11229679 -0.058585458 -198.04848 0 937000 -198.04848 -198.04848 0.060136711 0.15140991 0.14446101 -0.11546079 -198.04848 0 937100 -198.04848 -198.04848 0.010436896 0.014846981 0.023863986 -0.0074002778 -198.04848 0 937200 -198.04848 -198.04848 -0.012092888 -0.053305168 0.025176476 -0.0081499727 -198.04848 0 937300 -198.04848 -198.04848 -0.0010419734 -0.0095703565 0.0058430576 0.0006013788 -198.04848 0 937392 -198.04848 -198.04848 4.5580212e-06 5.6647406e-06 1.7957641e-06 6.2135589e-06 -198.04848 0 Loop time of 32.7457 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.047635417 -198.04847585 -198.04847585 Force two-norm initial, final = 0.384393 4.6458e-07 Force max component initial, final = 0.298039 1.03263e-07 Final line search alpha, max atom move = 1 1.03263e-07 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.266 | 30.266 | 30.266 | 0.0 | 92.43 Neigh | 0.70162 | 0.70162 | 0.70162 | 0.0 | 2.14 Comm | 0.50589 | 0.50589 | 0.50589 | 0.0 | 1.54 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0023248 | 0.0023248 | 0.0023248 | 0.0 | 0.01 Other | | 1.27 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 937392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937392 -198.08864 -198.08864 -14.3393 55.935856 -24.841139 -74.112616 -198.08864 0 937400 -198.08924 -198.08924 5.9925633 9.1326729 18.985366 -10.140349 -198.08924 0 937500 -198.08952 -198.08952 2.0070751 1.235583 4.0300988 0.75554343 -198.08952 0 937600 -198.08954 -198.08954 -0.38591932 -0.13041432 -0.36910172 -0.65824192 -198.08954 0 937700 -198.08954 -198.08954 0.17674768 0.27003939 0.28790846 -0.02770481 -198.08954 0 937800 -198.08954 -198.08954 -0.066247068 -0.06379703 -0.051323532 -0.083620642 -198.08954 0 937900 -198.08954 -198.08954 0.063073738 0.038020203 0.028632712 0.1225683 -198.08954 0 938000 -198.08954 -198.08954 0.12475081 0.067578284 0.09082197 0.21585216 -198.08954 0 938100 -198.08954 -198.08954 0.017041273 0.027916799 -0.00072507361 0.023932092 -198.08954 0 938200 -198.08954 -198.08954 0.005788849 -0.012256863 -0.0046859501 0.03430936 -198.08954 0 938300 -198.08954 -198.08954 -0.0064702856 -0.0067526029 -0.0074163589 -0.0052418948 -198.08954 0 938400 -198.08954 -198.08954 0.00070674865 0.00071927415 0.00067187827 0.00072909353 -198.08954 0 938500 -198.08954 -198.08954 -6.7054733e-07 -4.906727e-07 3.9814317e-06 -5.502401e-06 -198.08954 0 938563 -198.08954 -198.08954 3.18031e-10 4.6639348e-09 3.4686701e-09 -7.1785118e-09 -198.08954 0 Loop time of 37.4541 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.088640248 -198.089538969 -198.089538969 Force two-norm initial, final = 0.396165 2.83942e-10 Force max component initial, final = 0.302098 5.84152e-11 Final line search alpha, max atom move = 0.5 2.92076e-11 Iterations, force evaluations = 1171 2342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.362 | 34.362 | 34.362 | 0.0 | 91.75 Neigh | 1.0878 | 1.0878 | 1.0878 | 0.0 | 2.90 Comm | 0.56425 | 0.56425 | 0.56425 | 0.0 | 1.51 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.0026095 | 0.0026095 | 0.0026095 | 0.0 | 0.01 Other | | 1.437 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 128 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 : 938563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938563 -198.12787 -198.12787 -10.848815 59.211594 -25.513832 -66.244206 -198.12787 0 938600 -198.12861 -198.12861 -1.5698471 -1.5111785 -0.74034311 -2.4580196 -198.12861 0 938700 -198.12866 -198.12866 1.1146131 1.8742763 1.5716379 -0.10207478 -198.12866 0 938800 -198.12868 -198.12868 -0.31197829 -0.59069044 -1.5635511 1.2183067 -198.12868 0 938900 -198.12868 -198.12868 -0.26286983 -0.010327531 -0.019811824 -0.75847013 -198.12868 0 939000 -198.12868 -198.12868 0.019152292 0.0023001546 0.064556989 -0.0094002681 -198.12868 0 939100 -198.12868 -198.12868 0.03859279 0.026199597 0.015683597 0.073895176 -198.12868 0 939200 -198.12868 -198.12868 -0.015823348 0.047646596 -0.017611829 -0.07750481 -198.12868 0 939300 -198.12868 -198.12868 0.007796218 -0.0038959043 -0.013684488 0.040969047 -198.12868 0 939391 -198.12868 -198.12868 -0.0010033854 -0.002668502 -0.0017252482 0.0013835939 -198.12868 0 Loop time of 27.8468 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.127873901 -198.128683801 -198.128683801 Force two-norm initial, final = 0.380843 1.89657e-05 Force max component initial, final = 0.269988 1.08708e-05 Final line search alpha, max atom move = 1 1.08708e-05 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.325 | 24.325 | 24.325 | 0.0 | 87.35 Neigh | 1.9304 | 1.9304 | 1.9304 | 0.0 | 6.93 Comm | 0.54476 | 0.54476 | 0.54476 | 0.0 | 1.96 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0017986 | 0.0017986 | 0.0017986 | 0.0 | 0.01 Other | | 1.044 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 240 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939391 -198.1615 -198.1615 -11.4816 53.02686 -26.768495 -60.703166 -198.1615 0 939400 -198.16192 -198.16192 -0.71255958 2.1495077 -9.6779488 5.3907624 -198.16192 0 939500 -198.16212 -198.16212 1.3162514 2.8321669 1.1713372 -0.054749896 -198.16212 0 939600 -198.16213 -198.16213 0.66418454 0.98786501 0.41112091 0.59356771 -198.16213 0 939700 -198.16213 -198.16213 -0.2719203 -0.64583201 -0.62976182 0.45983293 -198.16213 0 939800 -198.16213 -198.16213 -0.22529309 -0.090353601 -0.096556387 -0.48896927 -198.16213 0 939900 -198.16213 -198.16213 -0.15703368 -0.084463345 -0.086695233 -0.29994246 -198.16213 0 940000 -198.16213 -198.16213 -0.037292382 -0.044465617 -0.1954506 0.12803907 -198.16213 0 940100 -198.16213 -198.16213 -0.010565774 -0.013973171 -0.012383074 -0.005341078 -198.16213 0 940200 -198.16213 -198.16213 -0.010493143 0.01238275 -0.0086887181 -0.035173459 -198.16213 0 940300 -198.16213 -198.16213 0.013625296 0.011868447 -0.0032935717 0.032301013 -198.16213 0 940400 -198.16213 -198.16213 -0.00020588965 -0.00052867435 2.5008265e-05 -0.00011400285 -198.16213 0 940485 -198.16213 -198.16213 -0.00062427583 -0.00062510191 -0.00049613864 -0.00075158693 -198.16213 0 Loop time of 35.2111 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 = -198.161502438 -198.162134582 -198.162134582 Force two-norm initial, final = 0.349427 4.85013e-06 Force max component initial, final = 0.247377 3.06328e-06 Final line search alpha, max atom move = 1 3.06328e-06 Iterations, force evaluations = 1094 2187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.092 | 32.092 | 32.092 | 0.0 | 91.14 Neigh | 1.1301 | 1.1301 | 1.1301 | 0.0 | 3.21 Comm | 0.57942 | 0.57942 | 0.57942 | 0.0 | 1.65 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.043186 | 0.043186 | 0.043186 | 0.0 | 0.12 Other | | 1.366 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 136 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 : 940485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940485 -198.18568 -198.18568 -6.8538943 46.480593 -25.382367 -41.659909 -198.18568 0 940500 -198.18595 -198.18595 -8.4868604 -11.612012 -15.283039 1.4344697 -198.18595 0 940600 -198.18601 -198.18601 0.49994153 0.69673183 0.37310554 0.42998723 -198.18601 0 940700 -198.18602 -198.18602 0.61864085 0.2211608 0.20585934 1.4289024 -198.18602 0 940800 -198.18602 -198.18602 -0.082708638 -0.0099512355 0.19496906 -0.43314374 -198.18602 0 940900 -198.18602 -198.18602 0.17406326 0.14696726 0.15895606 0.21626648 -198.18602 0 941000 -198.18602 -198.18602 0.15080771 0.087964467 0.055681254 0.30877741 -198.18602 0 941100 -198.18602 -198.18602 0.12660172 0.075619944 0.06667496 0.23751025 -198.18602 0 941200 -198.18602 -198.18602 0.0045832844 0.054837101 -0.032902972 -0.0081842768 -198.18602 0 941300 -198.18602 -198.18602 -0.071929247 -0.027345665 -0.053879737 -0.13456234 -198.18602 0 941400 -198.18602 -198.18602 -0.005448897 0.023081644 -0.028788179 -0.010640157 -198.18602 0 941500 -198.18602 -198.18602 -0.0013661066 -0.0025094381 -0.00094499151 -0.00064389024 -198.18602 0 941542 -198.18602 -198.18602 -2.8502388e-07 -1.8885242e-05 1.4903639e-05 3.1265312e-06 -198.18602 0 Loop time of 33.6343 on 1 procs for 1057 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.185683382 -198.186019233 -198.186019233 Force two-norm initial, final = 0.276736 1.03316e-06 Force max component initial, final = 0.189398 2.30775e-07 Final line search alpha, max atom move = 0.5 1.15388e-07 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.027 | 31.027 | 31.027 | 0.0 | 92.25 Neigh | 0.62783 | 0.62783 | 0.62783 | 0.0 | 1.87 Comm | 0.5793 | 0.5793 | 0.5793 | 0.0 | 1.72 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0023074 | 0.0023074 | 0.0023074 | 0.0 | 0.01 Other | | 1.398 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 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 : 941542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941542 -198.19689 -198.19689 -3.6930369 33.313858 -23.625004 -20.767965 -198.19689 0 941600 -198.19699 -198.19699 -1.8492262 -2.4489755 -2.1091714 -0.98953171 -198.19699 0 941700 -198.19699 -198.19699 -0.0084302374 -0.62065001 -0.058250429 0.65360973 -198.19699 0 941800 -198.197 -198.197 -0.11498339 -0.26417046 -0.23013811 0.14935839 -198.197 0 941900 -198.197 -198.197 -0.096413727 -0.1151805 -0.051934545 -0.12212614 -198.197 0 942000 -198.197 -198.197 0.087685142 0.18956398 0.16435489 -0.09086344 -198.197 0 942100 -198.197 -198.197 -0.0057926278 -0.0047996483 0.060625839 -0.073204074 -198.197 0 942200 -198.197 -198.197 -0.0027588328 0.0053765974 0.0011390063 -0.014792102 -198.197 0 942300 -198.197 -198.197 -0.0031851458 -0.00063840943 0.0016525155 -0.010569543 -198.197 0 942400 -198.197 -198.197 0.0042413025 -0.00044705507 0.0038163829 0.0093545796 -198.197 0 942500 -198.197 -198.197 -8.8204553e-05 -0.00011861339 -2.6948161e-05 -0.00011905211 -198.197 0 942600 -198.197 -198.197 -2.444123e-07 -2.7945092e-07 -9.3450695e-08 -3.6033528e-07 -198.197 0 942700 -198.197 -198.197 4.6737477e-08 4.9565104e-08 -3.536984e-08 1.2601717e-07 -198.197 0 942708 -198.197 -198.197 1.4037992e-07 1.0257257e-07 1.4736983e-07 1.7119736e-07 -198.197 0 Loop time of 36.1703 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196889575 -198.196996547 -198.196996547 Force two-norm initial, final = 0.187475 1.02441e-09 Force max component initial, final = 0.135738 6.97609e-10 Final line search alpha, max atom move = 1 6.97609e-10 Iterations, force evaluations = 1166 2331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.956 | 33.956 | 33.956 | 0.0 | 93.88 Neigh | 0.41102 | 0.41102 | 0.41102 | 0.0 | 1.14 Comm | 0.49813 | 0.49813 | 0.49813 | 0.0 | 1.38 Output | 0.00054455 | 0.00054455 | 0.00054455 | 0.0 | 0.00 Modify | 0.0025854 | 0.0025854 | 0.0025854 | 0.0 | 0.01 Other | | 1.302 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 942708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942708 -198.19281 -198.19281 1.7134005 19.073397 -19.93059 5.9973952 -198.19281 0 942800 -198.19283 -198.19283 0.15501535 0.54102275 -0.37265229 0.2966756 -198.19283 0 942900 -198.19283 -198.19283 0.01197749 0.035140856 0.058576882 -0.057785268 -198.19283 0 943000 -198.19283 -198.19283 0.018154402 0.03239004 -0.006530793 0.028603959 -198.19283 0 943100 -198.19283 -198.19283 -0.0176393 0.018225328 -0.030560426 -0.040582802 -198.19283 0 943200 -198.19283 -198.19283 -0.027019069 -0.026293116 -0.038568578 -0.016195513 -198.19283 0 943300 -198.19283 -198.19283 -0.0056068864 0.00014208727 0.00067240761 -0.017635154 -198.19283 0 943400 -198.19283 -198.19283 -0.0090436335 0.0013327403 0.0018015112 -0.030265152 -198.19283 0 943443 -198.19283 -198.19283 -0.0006841474 -0.0062360633 -0.0075553835 0.011739005 -198.19283 0 Loop time of 22.7353 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192806304 -198.192830489 -198.192830489 Force two-norm initial, final = 0.115341 6.29087e-05 Force max component initial, final = 0.0812115 4.78327e-05 Final line search alpha, max atom move = 1 4.78327e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.354 | 21.354 | 21.354 | 0.0 | 93.92 Neigh | 0.058004 | 0.058004 | 0.058004 | 0.0 | 0.26 Comm | 0.36949 | 0.36949 | 0.36949 | 0.0 | 1.63 Output | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.00 Modify | 0.0016794 | 0.0016794 | 0.0016794 | 0.0 | 0.01 Other | | 0.9521 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 943443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943443 -198.17266 -198.17266 7.1407062 1.3627799 -16.542177 36.601516 -198.17266 0 943500 -198.17287 -198.17287 1.7008679 1.8593874 3.6948595 -0.45164318 -198.17287 0 943600 -198.17288 -198.17288 -1.438927 -2.0453191 -1.8562706 -0.41519142 -198.17288 0 943700 -198.17288 -198.17288 -0.51965866 -1.0756167 -1.0894051 0.60604585 -198.17288 0 943800 -198.17288 -198.17288 0.013776519 -0.01260997 0.15273226 -0.098792736 -198.17288 0 943900 -198.17288 -198.17288 -0.14010755 -0.060309038 -0.097498272 -0.26251534 -198.17288 0 944000 -198.17288 -198.17288 -0.057685082 -0.01878013 -0.092037402 -0.062237712 -198.17288 0 944100 -198.17288 -198.17288 0.027779135 0.037760768 0.016656778 0.028919859 -198.17288 0 944200 -198.17288 -198.17288 -0.0083146338 0.0069051416 -0.01560496 -0.016244083 -198.17288 0 944300 -198.17288 -198.17288 -0.0043323587 -0.0033960201 0.0028524544 -0.01245351 -198.17288 0 944400 -198.17288 -198.17288 -0.005707239 -0.0046089018 -0.0050430508 -0.0074697644 -198.17288 0 944500 -198.17288 -198.17288 0.00085840036 0.00092893774 0.0007980134 0.00084824994 -198.17288 0 944600 -198.17288 -198.17288 6.3907512e-05 -1.4658077e-05 0.00076956818 -0.00056318757 -198.17288 0 944700 -198.17288 -198.17288 1.1988852e-05 -0.00029506422 0.00028970799 4.1322783e-05 -198.17288 0 944706 -198.17288 -198.17288 4.7261449e-05 0.00023424182 0.0001943598 -0.00028681727 -198.17288 0 Loop time of 40.2305 on 1 procs for 1263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.172659603 -198.172881004 -198.172881004 Force two-norm initial, final = 0.166432 1.85709e-06 Force max component initial, final = 0.149143 1.16862e-06 Final line search alpha, max atom move = 1 1.16862e-06 Iterations, force evaluations = 1263 2525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.762 | 36.762 | 36.762 | 0.0 | 91.38 Neigh | 1.2292 | 1.2292 | 1.2292 | 0.0 | 3.06 Comm | 0.67417 | 0.67417 | 0.67417 | 0.0 | 1.68 Output | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.00 Modify | 0.0027931 | 0.0027931 | 0.0027931 | 0.0 | 0.01 Other | | 1.562 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 140 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 : 944706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944706 -198.13746 -198.13746 12.175502 -15.371605 -11.598631 63.496741 -198.13746 0 944800 -198.13808 -198.13808 2.5983308 4.0067404 2.1072702 1.6809819 -198.13808 0 944900 -198.13811 -198.13811 -0.14477777 0.21090946 -0.48513553 -0.16010726 -198.13811 0 945000 -198.13811 -198.13811 0.21306751 0.17851902 0.058511407 0.40217211 -198.13811 0 945100 -198.13811 -198.13811 -0.020079095 -0.012477367 -0.041510656 -0.0062492615 -198.13811 0 945200 -198.13811 -198.13811 0.0030235047 0.0046406413 -0.0015434351 0.0059733078 -198.13811 0 945300 -198.13811 -198.13811 -0.00062026368 -0.00020714356 -0.00091271486 -0.00074093261 -198.13811 0 945347 -198.13811 -198.13811 7.6783403e-06 -9.7949941e-05 0.00019819419 -7.7209232e-05 -198.13811 0 Loop time of 20.5279 on 1 procs for 641 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.137462519 -198.13810658 -198.13810658 Force two-norm initial, final = 0.27521 1.44827e-06 Force max component initial, final = 0.258751 8.0776e-07 Final line search alpha, max atom move = 1 8.0776e-07 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.337 | 18.337 | 18.337 | 0.0 | 89.33 Neigh | 0.86279 | 0.86279 | 0.86279 | 0.0 | 4.20 Comm | 0.41104 | 0.41104 | 0.41104 | 0.0 | 2.00 Output | 0.020658 | 0.020658 | 0.020658 | 0.0 | 0.10 Modify | 0.0014434 | 0.0014434 | 0.0014434 | 0.0 | 0.01 Other | | 0.8946 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 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 : 945347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945347 -198.09007 -198.09007 15.328526 -31.246374 -8.9083869 86.14034 -198.09007 0 945400 -198.09111 -198.09111 3.1331946 2.0309655 4.5600465 2.808572 -198.09111 0 945500 -198.09122 -198.09122 -0.75085969 -0.94266151 -1.0591201 -0.25079743 -198.09122 0 945600 -198.09124 -198.09124 0.34602966 0.48067358 0.3025659 0.2548495 -198.09124 0 945700 -198.09124 -198.09124 0.80904837 1.035641 0.053826102 1.3376781 -198.09124 0 945800 -198.09124 -198.09124 0.0786074 -0.12952511 0.4002738 -0.034926486 -198.09124 0 945900 -198.09124 -198.09124 0.36888107 0.48863134 0.24644765 0.37156423 -198.09124 0 946000 -198.09124 -198.09124 0.1677675 0.25734841 0.26153608 -0.01558198 -198.09124 0 946100 -198.09124 -198.09124 -0.12663919 -0.10937374 -0.10464793 -0.16589591 -198.09124 0 946200 -198.09124 -198.09124 -0.11801512 -0.2192978 -0.22126141 0.086513848 -198.09124 0 946300 -198.09124 -198.09124 -0.13439292 -0.26536283 -0.26630251 0.12848658 -198.09124 0 946400 -198.09124 -198.09124 -0.034862547 -0.058781143 -0.059272277 0.013465778 -198.09124 0 946500 -198.09125 -198.09125 0.080417968 0.14490721 0.14573517 -0.049388471 -198.09125 0 946600 -198.09125 -198.09125 0.046408341 0.088993626 0.089526658 -0.03929526 -198.09125 0 946700 -198.09125 -198.09125 0.041033164 0.081061676 0.081565202 -0.039527387 -198.09125 0 946800 -198.09125 -198.09125 0.0070858356 0.00012741822 0.011586104 0.0095439842 -198.09125 0 946900 -198.09125 -198.09125 0.00026486614 -0.012530822 0.017927284 -0.0046018632 -198.09125 0 947000 -198.09125 -198.09125 0.0015739259 0.0020635597 -0.00049551686 0.0031537347 -198.09125 0 947065 -198.09125 -198.09125 0.00038021185 0.00039500163 0.00055212566 0.00019350826 -198.09125 0 Loop time of 55.0668 on 1 procs for 1718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.090067809 -198.091245184 -198.091245184 Force two-norm initial, final = 0.381597 3.75416e-06 Force max component initial, final = 0.351064 2.25027e-06 Final line search alpha, max atom move = 1 2.25027e-06 Iterations, force evaluations = 1718 3435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.935 | 49.935 | 49.935 | 0.0 | 90.68 Neigh | 1.9234 | 1.9234 | 1.9234 | 0.0 | 3.49 Comm | 0.92672 | 0.92672 | 0.92672 | 0.0 | 1.68 Output | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.00 Modify | 0.024129 | 0.024129 | 0.024129 | 0.0 | 0.04 Other | | 2.257 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 218 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 947065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947065 -198.03431 -198.03431 18.3224 -42.451045 -4.4343832 101.85263 -198.03431 0 947100 -198.03576 -198.03576 12.500545 15.983942 10.778772 10.738922 -198.03576 0 947200 -198.03591 -198.03591 -0.6088827 -4.8913056 2.5479629 0.51669464 -198.03591 0 947300 -198.03592 -198.03592 0.20658064 0.26080735 0.21986551 0.13906905 -198.03592 0 947400 -198.03592 -198.03592 0.1054304 0.1656771 0.17133206 -0.020717961 -198.03592 0 947500 -198.03592 -198.03592 0.13453348 0.23797532 0.23696784 -0.071342707 -198.03592 0 947600 -198.03592 -198.03592 0.13720741 0.25297559 0.25307858 -0.094431935 -198.03592 0 947700 -198.03592 -198.03592 0.12152184 0.22771071 0.22689446 -0.090039633 -198.03592 0 947800 -198.03592 -198.03592 -0.072959876 -0.13616427 -0.13604738 0.053332022 -198.03592 0 947900 -198.03592 -198.03592 0.0090493675 -0.044943791 -0.044679429 0.11677132 -198.03592 0 948000 -198.03592 -198.03592 -0.029233549 -0.04742505 -0.047375016 0.0070994182 -198.03592 0 948100 -198.03592 -198.03592 0.047134382 0.041622007 0.041354382 0.058426757 -198.03592 0 948200 -198.03592 -198.03592 0.043566152 0.055614773 0.022195672 0.052888012 -198.03592 0 948300 -198.03592 -198.03592 0.0064567998 0.018070951 0.014493202 -0.013193754 -198.03592 0 948400 -198.03592 -198.03592 0.00037008394 0.0055267677 0.00090382974 -0.0053203456 -198.03592 0 948500 -198.03592 -198.03592 -0.00030913599 -0.0014808189 -0.0015764576 0.0021298685 -198.03592 0 948600 -198.03592 -198.03592 6.9780718e-10 -3.1327936e-08 3.4839693e-09 2.9937389e-08 -198.03592 0 948700 -198.03592 -198.03592 4.5936489e-08 9.0552848e-08 2.5461732e-08 2.1794887e-08 -198.03592 0 948730 -198.03592 -198.03592 3.0618563e-09 6.8380824e-09 3.7282097e-09 -1.3807231e-09 -198.03592 0 Loop time of 52.4353 on 1 procs for 1665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.034312672 -198.03592276 -198.03592276 Force two-norm initial, final = 0.457648 3.28516e-11 Force max component initial, final = 0.415132 2.78828e-11 Final line search alpha, max atom move = 1 2.78828e-11 Iterations, force evaluations = 1665 3330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.362 | 48.362 | 48.362 | 0.0 | 92.23 Neigh | 1.1159 | 1.1159 | 1.1159 | 0.0 | 2.13 Comm | 0.78286 | 0.78286 | 0.78286 | 0.0 | 1.49 Output | 0.021047 | 0.021047 | 0.021047 | 0.0 | 0.04 Modify | 0.0037079 | 0.0037079 | 0.0037079 | 0.0 | 0.01 Other | | 2.149 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 123 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 : 948730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948730 -197.97424 -197.97424 21.484125 -51.585126 -0.73384074 116.77134 -197.97424 0 948800 -197.9761 -197.9761 0.68121067 -1.4592471 -4.3401859 7.843065 -197.9761 0 948900 -197.97617 -197.97617 0.66784711 0.6697063 -1.5167967 2.8506318 -197.97617 0 949000 -197.97618 -197.97618 -0.18453652 -0.085099568 -0.32957524 -0.13893475 -197.97618 0 949100 -197.97618 -197.97618 0.0060154625 0.023113164 -0.30516701 0.30010023 -197.97618 0 949200 -197.97618 -197.97618 -0.21699009 -0.40526223 -0.40019227 0.15448423 -197.97618 0 949300 -197.97618 -197.97618 0.042003667 -0.24602942 -0.093066476 0.4651069 -197.97618 0 949400 -197.97618 -197.97618 -0.074012698 -0.15988144 0.015641449 -0.077798099 -197.97618 0 949500 -197.97618 -197.97618 0.038453905 0.06915517 0.070429114 -0.024222569 -197.97618 0 949600 -197.97618 -197.97618 0.053306916 0.09639088 0.093373947 -0.029844079 -197.97618 0 949700 -197.97618 -197.97618 -0.011238463 -0.005791928 -0.0042435059 -0.023679955 -197.97618 0 949800 -197.97618 -197.97618 -0.018995013 0.0085178266 -0.015246518 -0.050256347 -197.97618 0 949810 -197.97618 -197.97618 -0.00037247315 -0.0053934378 -0.00068102627 0.0049570446 -197.97618 0 Loop time of 35.1872 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.974242357 -197.97618015 -197.97618015 Force two-norm initial, final = 0.528185 3.5026e-05 Force max component initial, final = 0.476017 2.19971e-05 Final line search alpha, max atom move = 1 2.19971e-05 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.662 | 31.662 | 31.662 | 0.0 | 89.98 Neigh | 1.4077 | 1.4077 | 1.4077 | 0.0 | 4.00 Comm | 0.89448 | 0.89448 | 0.89448 | 0.0 | 2.54 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.00 Modify | 0.02272 | 0.02272 | 0.02272 | 0.0 | 0.06 Other | | 1.2 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 198 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949810 -197.91376 -197.91376 20.080286 -56.081377 0.64204083 115.68019 -197.91376 0 949900 -197.91566 -197.91566 -0.22796174 -0.30461384 -0.98661787 0.60734647 -197.91566 0 950000 -197.9157 -197.9157 1.299029 1.1580187 0.68863597 2.0504324 -197.9157 0 950100 -197.9157 -197.9157 -0.15073993 -0.22151896 0.11658885 -0.34728968 -197.9157 0 950200 -197.9157 -197.9157 0.065154571 0.080597838 -0.23004746 0.34491333 -197.9157 0 950300 -197.9157 -197.9157 -0.22569668 -0.40115798 -0.41984636 0.1439143 -197.9157 0 950400 -197.9157 -197.9157 -0.15360568 -0.29536159 -0.28249058 0.11703512 -197.9157 0 950500 -197.9157 -197.9157 -0.1228457 -0.24494866 -0.23541932 0.1118309 -197.9157 0 950600 -197.9157 -197.9157 -0.087389978 -0.04705701 -0.048969487 -0.16614344 -197.9157 0 950700 -197.9157 -197.9157 -0.15180578 -0.088835321 -0.091638809 -0.27494321 -197.9157 0 950800 -197.9157 -197.9157 -0.060215164 -0.045282649 -0.045978797 -0.089384045 -197.9157 0 950872 -197.9157 -197.9157 0.002919445 0.0083410994 0.0081140194 -0.0076967838 -197.9157 0 Loop time of 34.4584 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.913762765 -197.91570341 -197.91570341 Force two-norm initial, final = 0.532103 6.6974e-05 Force max component initial, final = 0.471662 3.40241e-05 Final line search alpha, max atom move = 1 3.40241e-05 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.636 | 31.636 | 31.636 | 0.0 | 91.81 Neigh | 1.2597 | 1.2597 | 1.2597 | 0.0 | 3.66 Comm | 0.36385 | 0.36385 | 0.36385 | 0.0 | 1.06 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.0023861 | 0.0023861 | 0.0023861 | 0.0 | 0.01 Other | | 1.196 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 161 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 : 950872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950872 -197.88765 -197.88765 9.7178587 -1.8833675 -21.961261 52.998205 -197.88765 0 950900 -197.88799 -197.88799 -0.92815624 0.47304788 -3.1006946 -0.15682203 -197.88799 0 951000 -197.88804 -197.88804 0.54190753 -0.22133023 0.96275065 0.88430217 -197.88804 0 951100 -197.88805 -197.88805 -0.011624914 -0.10867515 0.023788325 0.050012083 -197.88805 0 951200 -197.88805 -197.88805 0.10667256 0.18083105 0.1784707 -0.039284064 -197.88805 0 951300 -197.88805 -197.88805 -0.069710212 -0.12669038 -0.073511726 -0.0089285295 -197.88805 0 951400 -197.88805 -197.88805 -0.047779405 -0.076591566 -0.1001108 0.03336415 -197.88805 0 951500 -197.88805 -197.88805 -0.032807808 -0.053053718 -0.073951665 0.02858196 -197.88805 0 951600 -197.88805 -197.88805 0.020808025 0.0094274579 0.020437674 0.032558943 -197.88805 0 951700 -197.88805 -197.88805 0.0056892349 0.0019013931 0.0034680764 0.011698235 -197.88805 0 951800 -197.88805 -197.88805 0.0085839759 0.0045703366 0.0028414649 0.018340126 -197.88805 0 951900 -197.88805 -197.88805 0.0066282997 0.0037929523 0.0039441849 0.012147762 -197.88805 0 951922 -197.88805 -197.88805 -0.014547565 -0.011228122 -0.011286968 -0.021127605 -197.88805 0 Loop time of 33.8008 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.88764751 -197.888045412 -197.888045412 Force two-norm initial, final = 0.237692 0.000107964 Force max component initial, final = 0.216119 8.61475e-05 Final line search alpha, max atom move = 1 8.61475e-05 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.92 | 30.92 | 30.92 | 0.0 | 91.48 Neigh | 1.0029 | 1.0029 | 1.0029 | 0.0 | 2.97 Comm | 0.50185 | 0.50185 | 0.50185 | 0.0 | 1.48 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.022657 | 0.022657 | 0.022657 | 0.0 | 0.07 Other | | 1.352 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 125 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 : 951922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951922 -197.82585 -197.82585 20.244362 -55.332228 -0.80100033 116.86631 -197.82585 0 952000 -197.82766 -197.82766 3.3684824 5.4647022 4.7153807 -0.074635703 -197.82766 0 952100 -197.82773 -197.82773 1.1491257 4.1721762 3.9354868 -4.660286 -197.82773 0 952200 -197.82775 -197.82775 -0.25218775 -0.18408797 -0.7586597 0.18618442 -197.82775 0 952300 -197.82775 -197.82775 0.25151699 1.104622 1.4533206 -1.8033917 -197.82775 0 952400 -197.82776 -197.82776 0.0050331019 0.064677297 -0.047580108 -0.0019978838 -197.82776 0 952500 -197.82776 -197.82776 -0.12797393 -0.19249069 -0.21159959 0.020168498 -197.82776 0 952600 -197.82776 -197.82776 -0.065502904 -0.12705981 -0.11900827 0.049559364 -197.82776 0 952700 -197.82776 -197.82776 0.051112281 0.070559454 0.069716384 0.013061005 -197.82776 0 952800 -197.82776 -197.82776 -0.023895592 -0.019256899 -0.0015137552 -0.050916121 -197.82776 0 952900 -197.82776 -197.82776 -0.0030224453 -0.0029542006 -0.0056524916 -0.00046064356 -197.82776 0 953000 -197.82776 -197.82776 4.3515722e-05 -0.0019184644 0.0025098551 -0.00046084352 -197.82776 0 953037 -197.82776 -197.82776 -7.9675998e-06 2.2776307e-05 2.1328999e-05 -6.8008106e-05 -197.82776 0 Loop time of 38.043 on 1 procs for 1115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.825853628 -197.827755404 -197.827755404 Force two-norm initial, final = 0.535246 5.87757e-07 Force max component initial, final = 0.476606 2.77301e-07 Final line search alpha, max atom move = 1 2.77301e-07 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.918 | 32.918 | 32.918 | 0.0 | 86.53 Neigh | 3.2786 | 3.2786 | 3.2786 | 0.0 | 8.62 Comm | 0.6329 | 0.6329 | 0.6329 | 0.0 | 1.66 Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.00 Modify | 0.0024781 | 0.0024781 | 0.0024781 | 0.0 | 0.01 Other | | 1.21 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 377 Dangerous builds = 282 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953037 -197.77179 -197.77179 18.836506 -50.442736 -0.11267646 107.06493 -197.77179 0 953100 -197.77323 -197.77323 1.6346078 -1.0054329 5.989199 -0.079942794 -197.77323 0 953200 -197.7733 -197.7733 0.58918213 3.9557219 -0.12604636 -2.0621291 -197.7733 0 953300 -197.77333 -197.77333 0.59438303 0.39004048 1.036143 0.35696564 -197.77333 0 953400 -197.77334 -197.77334 -0.061131894 -0.099040529 -0.012152858 -0.072202294 -197.77334 0 953500 -197.77334 -197.77334 0.1364217 0.11486076 0.065154382 0.22924995 -197.77334 0 953600 -197.77334 -197.77334 0.12051904 0.039907809 0.062110961 0.25953835 -197.77334 0 953700 -197.77334 -197.77334 0.089560012 0.038139127 0.05002046 0.18052045 -197.77334 0 953800 -197.77334 -197.77334 0.0072173333 0.064346109 0.073395165 -0.11608927 -197.77334 0 953900 -197.77334 -197.77334 -0.062079599 -0.066030331 -0.066157171 -0.054051294 -197.77334 0 954000 -197.77334 -197.77334 0.036837689 0.041092346 0.038303041 0.03111768 -197.77334 0 954100 -197.77334 -197.77334 -0.0015848441 -0.00086072025 -0.0017812819 -0.00211253 -197.77334 0 954200 -197.77334 -197.77334 0.00028121606 0.0013880288 -0.0014155084 0.00087112773 -197.77334 0 954300 -197.77334 -197.77334 -8.8276683e-05 -0.00050983739 0.0005498571 -0.00030484976 -197.77334 0 954400 -197.77334 -197.77334 -0.00060049616 0.00020669164 -0.0017125368 -0.0002956433 -197.77334 0 954500 -197.77334 -197.77334 1.1092604e-07 7.0650439e-07 -6.7929886e-07 3.055726e-07 -197.77334 0 954501 -197.77334 -197.77334 1.1092604e-07 7.0650439e-07 -6.7929886e-07 3.055726e-07 -197.77334 0 Loop time of 47.9261 on 1 procs for 1464 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.771785865 -197.773336187 -197.773336187 Force two-norm initial, final = 0.489819 9.47353e-08 Force max component initial, final = 0.436725 2.2211e-08 Final line search alpha, max atom move = 0.5 1.11055e-08 Iterations, force evaluations = 1464 2927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.977 | 42.977 | 42.977 | 0.0 | 89.67 Neigh | 1.9308 | 1.9308 | 1.9308 | 0.0 | 4.03 Comm | 0.74448 | 0.74448 | 0.74448 | 0.0 | 1.55 Output | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.00 Modify | 0.0033336 | 0.0033336 | 0.0033336 | 0.0 | 0.01 Other | | 2.27 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 246 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954501 -197.72575 -197.72575 14.074803 -47.019146 -1.0638332 90.307388 -197.72575 0 954600 -197.72683 -197.72683 1.2804588 1.9433393 -0.16968646 2.0677235 -197.72683 0 954700 -197.72686 -197.72686 0.48021214 -0.35902617 0.52482827 1.2748343 -197.72686 0 954800 -197.72686 -197.72686 -0.15651215 -0.025537717 -0.20587566 -0.23812307 -197.72686 0 954900 -197.72686 -197.72686 0.055479774 0.033789613 -0.079466818 0.21211653 -197.72686 0 955000 -197.72686 -197.72686 -0.039942499 -0.078507397 -0.070199293 0.028879194 -197.72686 0 955100 -197.72686 -197.72686 -0.013739103 -0.016987166 -0.016061184 -0.0081689605 -197.72686 0 955200 -197.72686 -197.72686 -0.017845212 -0.010338301 -0.011134736 -0.032062599 -197.72686 0 955300 -197.72686 -197.72686 0.0066324993 0.0069439176 0.0076623334 0.005291247 -197.72686 0 955400 -197.72686 -197.72686 0.0075923674 0.020530038 0.011947898 -0.0097008336 -197.72686 0 955417 -197.72686 -197.72686 0.00051693235 0.00098689516 0.0018791222 -0.0013152203 -197.72686 0 Loop time of 29.7259 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.725747704 -197.726857956 -197.726857956 Force two-norm initial, final = 0.421331 1.24678e-05 Force max component initial, final = 0.368443 7.66728e-06 Final line search alpha, max atom move = 1 7.66728e-06 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.14 | 27.14 | 27.14 | 0.0 | 91.30 Neigh | 1.2282 | 1.2282 | 1.2282 | 0.0 | 4.13 Comm | 0.29723 | 0.29723 | 0.29723 | 0.0 | 1.00 Output | 0.01671 | 0.01671 | 0.01671 | 0.0 | 0.06 Modify | 0.0019975 | 0.0019975 | 0.0019975 | 0.0 | 0.01 Other | | 1.041 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 134 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 : 955417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955417 -197.6892 -197.6892 13.262184 -35.083924 0.92997255 73.940502 -197.6892 0 955500 -197.6899 -197.6899 2.4692969 -0.15809487 1.476946 6.0890394 -197.6899 0 955600 -197.68992 -197.68992 0.27869729 0.35415398 0.36584099 0.11609692 -197.68992 0 955700 -197.68992 -197.68992 -0.078266635 -0.16099705 -0.08787032 0.014067466 -197.68992 0 955800 -197.68992 -197.68992 0.0072538573 0.038056258 0.012515816 -0.028810503 -197.68992 0 955900 -197.68992 -197.68992 0.11557533 0.16260957 0.039410425 0.14470599 -197.68992 0 956000 -197.68992 -197.68992 0.0071803039 0.0042022048 0.0085954611 0.0087432459 -197.68992 0 956008 -197.68992 -197.68992 -0.0033862937 -0.0074793449 -0.0020933082 -0.00058622814 -197.68992 0 Loop time of 20.0413 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.689201912 -197.689919766 -197.689919766 Force two-norm initial, final = 0.338684 3.79059e-05 Force max component initial, final = 0.301717 3.05288e-05 Final line search alpha, max atom move = 1 3.05288e-05 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.49 | 17.49 | 17.49 | 0.0 | 87.27 Neigh | 1.5428 | 1.5428 | 1.5428 | 0.0 | 7.70 Comm | 0.30548 | 0.30548 | 0.30548 | 0.0 | 1.52 Output | 0.00024843 | 0.00024843 | 0.00024843 | 0.0 | 0.00 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.01 Other | | 0.7018 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 174 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 : 956008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956008 -197.66319 -197.66319 9.2717688 -25.271876 0.77111213 52.31607 -197.66319 0 956100 -197.66353 -197.66353 1.7988504 4.8813229 2.4493841 -1.934156 -197.66353 0 956200 -197.66355 -197.66355 -0.63155825 -0.60195933 -0.56087078 -0.73184462 -197.66355 0 956300 -197.66356 -197.66356 0.25188408 0.1382365 0.19655239 0.42086335 -197.66356 0 956400 -197.66356 -197.66356 -0.024754762 -0.033386428 -0.032789729 -0.0080881303 -197.66356 0 956500 -197.66356 -197.66356 0.024326072 0.020367589 0.021339824 0.031270802 -197.66356 0 956600 -197.66356 -197.66356 -0.00031875291 -0.016703317 0.010570448 0.0051766104 -197.66356 0 956700 -197.66356 -197.66356 0.0011241763 -0.0008349594 -0.00065974123 0.0048672295 -197.66356 0 956775 -197.66356 -197.66356 7.7371005e-05 -0.0042198664 0.0032538246 0.0011981549 -197.66356 0 Loop time of 26.1497 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.663191728 -197.663555609 -197.663555609 Force two-norm initial, final = 0.240506 2.26233e-05 Force max component initial, final = 0.213509 1.72255e-05 Final line search alpha, max atom move = 1 1.72255e-05 Iterations, force evaluations = 767 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.817 | 22.817 | 22.817 | 0.0 | 87.25 Neigh | 1.9088 | 1.9088 | 1.9088 | 0.0 | 7.30 Comm | 0.50519 | 0.50519 | 0.50519 | 0.0 | 1.93 Output | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.00 Modify | 0.0017736 | 0.0017736 | 0.0017736 | 0.0 | 0.01 Other | | 0.9169 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 248 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956775 -197.64843 -197.64843 6.2318672 -13.263935 1.2626156 30.696921 -197.64843 0 956800 -197.64853 -197.64853 0.097492824 -0.45134689 -1.22504 1.9688654 -197.64853 0 956900 -197.64855 -197.64855 -0.082332226 -0.15713924 -0.18690347 0.097046037 -197.64855 0 957000 -197.64855 -197.64855 -0.12404721 -0.11438696 -0.12837282 -0.12938187 -197.64855 0 957100 -197.64855 -197.64855 -0.06460838 -0.03791377 -0.051554614 -0.10435676 -197.64855 0 957200 -197.64855 -197.64855 0.070231377 0.081268782 0.073554759 0.05587059 -197.64855 0 957300 -197.64855 -197.64855 0.018498393 0.016232078 0.017571111 0.021691992 -197.64855 0 957400 -197.64855 -197.64855 0.0019317167 0.0042886115 0.0018286569 -0.00032211824 -197.64855 0 957500 -197.64855 -197.64855 -0.0041994659 -0.0022430683 -0.00098262429 -0.0093727051 -197.64855 0 957600 -197.64855 -197.64855 0.00020904621 0.00017446543 0.00029232877 0.00016034445 -197.64855 0 957700 -197.64855 -197.64855 4.0541252e-07 7.2859145e-07 -1.794041e-06 2.2816871e-06 -197.64855 0 957800 -197.64855 -197.64855 -3.7908112e-09 -1.3238129e-09 -5.3184267e-09 -4.7301941e-09 -197.64855 0 957857 -197.64855 -197.64855 1.3204594e-09 2.508455e-09 -2.7996298e-09 4.252553e-09 -197.64855 0 Loop time of 34.4256 on 1 procs for 1082 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.648427379 -197.648552272 -197.648552272 Force two-norm initial, final = 0.138565 2.33518e-11 Force max component initial, final = 0.125291 1.73565e-11 Final line search alpha, max atom move = 1 1.73565e-11 Iterations, force evaluations = 1082 2163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.64 | 31.64 | 31.64 | 0.0 | 91.91 Neigh | 0.839 | 0.839 | 0.839 | 0.0 | 2.44 Comm | 0.56634 | 0.56634 | 0.56634 | 0.0 | 1.65 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.00 Modify | 0.02278 | 0.02278 | 0.02278 | 0.0 | 0.07 Other | | 1.357 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 957857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957857 -197.6452 -197.6452 1.6087561 -3.2926747 0.9164013 7.2025417 -197.6452 0 957900 -197.64521 -197.64521 -0.0004161361 -0.16981721 -1.2366788 1.4052476 -197.64521 0 958000 -197.64521 -197.64521 0.049602892 -0.075130627 -0.18035294 0.40429224 -197.64521 0 958100 -197.64521 -197.64521 0.017892837 -0.00975757 0.0080435325 0.05539255 -197.64521 0 958200 -197.64521 -197.64521 0.12031175 0.051281849 0.075312679 0.23434071 -197.64521 0 958300 -197.64521 -197.64521 -0.024158202 -0.012041309 -0.077437933 0.017004637 -197.64521 0 958400 -197.64521 -197.64521 0.0015920369 0.0034199992 0.0022718983 -0.00091578666 -197.64521 0 958500 -197.64521 -197.64521 -8.5556824e-05 -0.00064644177 -0.00062983095 0.0010196022 -197.64521 0 958600 -197.64521 -197.64521 -1.7240193e-05 -3.3534218e-05 -2.0417028e-05 2.2306659e-06 -197.64521 0 958700 -197.64521 -197.64521 4.7130539e-08 -1.6591439e-09 1.7319015e-07 -3.0139389e-08 -197.64521 0 958800 -197.64521 -197.64521 -5.8629366e-10 -1.0126195e-09 -1.8951349e-09 1.1488734e-09 -197.64521 0 958900 -197.64521 -197.64521 4.2482905e-10 1.0493174e-10 -1.8859075e-10 1.3581462e-09 -197.64521 0 958916 -197.64521 -197.64521 1.4825325e-10 -2.8908328e-11 2.7673119e-10 1.9693688e-10 -197.64521 0 Loop time of 32.9751 on 1 procs for 1059 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.645200607 -197.645212923 -197.645212923 Force two-norm initial, final = 0.0333418 1.81309e-12 Force max component initial, final = 0.0293995 1.12958e-12 Final line search alpha, max atom move = 1 1.12958e-12 Iterations, force evaluations = 1059 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.971 | 30.971 | 30.971 | 0.0 | 93.92 Neigh | 0.10146 | 0.10146 | 0.10146 | 0.0 | 0.31 Comm | 0.53211 | 0.53211 | 0.53211 | 0.0 | 1.61 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.0023134 | 0.0023134 | 0.0023134 | 0.0 | 0.01 Other | | 1.368 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 958916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958916 -197.65359 -197.65359 -3.7722062 6.99639 -0.90750816 -17.405501 -197.65359 0 959000 -197.65363 -197.65363 -0.28360214 -0.24040662 -0.47877761 -0.13162219 -197.65363 0 959100 -197.65363 -197.65363 0.04424226 0.011509714 -0.01133187 0.13254894 -197.65363 0 959200 -197.65363 -197.65363 -0.087670792 0.0042389811 0.00564703 -0.27289839 -197.65363 0 959300 -197.65363 -197.65363 -0.045524451 0.063956568 0.040058859 -0.24058878 -197.65363 0 959400 -197.65363 -197.65363 0.03099223 0.031708257 0.03059374 0.030674692 -197.65363 0 959500 -197.65363 -197.65363 -0.032413712 -0.053354753 -0.052097849 0.008211466 -197.65363 0 959600 -197.65363 -197.65363 0.04391053 0.071672315 0.068680606 -0.008621331 -197.65363 0 959700 -197.65363 -197.65363 0.00023085401 -0.01495927 -0.0067809835 0.022432815 -197.65363 0 959800 -197.65363 -197.65363 0.00097822129 0.00030700118 -0.00093807958 0.0035657423 -197.65363 0 959900 -197.65363 -197.65363 -0.018495555 -0.029595007 -0.0041540513 -0.021737607 -197.65363 0 960000 -197.65363 -197.65363 -0.00077255612 -0.0014930959 -0.0010965045 0.00027193204 -197.65363 0 960100 -197.65363 -197.65363 -0.00077022442 0.00019680469 -0.0031753465 0.00066786858 -197.65363 0 960200 -197.65363 -197.65363 -0.00016015176 8.3942369e-05 -0.00061040034 4.6002684e-05 -197.65363 0 960300 -197.65363 -197.65363 -1.2638361e-06 -1.4583128e-06 -1.2171286e-05 9.8380906e-06 -197.65363 0 960400 -197.65363 -197.65363 -2.4659014e-08 2.996269e-06 4.3956492e-06 -7.4658952e-06 -197.65363 0 960500 -197.65363 -197.65363 9.0637835e-09 -1.6716038e-07 3.1195151e-07 -1.1759978e-07 -197.65363 0 960600 -197.65363 -197.65363 6.2311409e-10 5.9923898e-11 2.3290381e-10 1.5765146e-09 -197.65363 0 960657 -197.65363 -197.65363 -1.2299337e-09 -1.9904937e-10 -4.116047e-10 -3.079147e-09 -197.65363 0 Loop time of 54.507 on 1 procs for 1741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.653585251 -197.653628089 -197.653628089 Force two-norm initial, final = 0.0778052 1.72716e-11 Force max component initial, final = 0.0710475 1.2569e-11 Final line search alpha, max atom move = 1 1.2569e-11 Iterations, force evaluations = 1741 3481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.411 | 51.411 | 51.411 | 0.0 | 94.32 Neigh | 0.35672 | 0.35672 | 0.35672 | 0.0 | 0.65 Comm | 0.92223 | 0.92223 | 0.92223 | 0.0 | 1.69 Output | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.00 Modify | 0.0039086 | 0.0039086 | 0.0039086 | 0.0 | 0.01 Other | | 1.813 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 34 Dangerous builds = 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 : 960657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960657 -197.67325 -197.67325 -7.1391777 18.008453 -0.76118493 -38.664802 -197.67325 0 960700 -197.67344 -197.67344 0.43344308 -0.42862384 0.58033342 1.1486197 -197.67344 0 960800 -197.67346 -197.67346 0.26416779 0.93684375 0.79249301 -0.93683341 -197.67346 0 960900 -197.67346 -197.67346 0.28014232 0.042968619 0.33333269 0.46412564 -197.67346 0 961000 -197.67346 -197.67346 -0.067660347 0.018863385 -0.0073423898 -0.21450204 -197.67346 0 961100 -197.67346 -197.67346 -0.019156707 0.0024295315 -0.036456093 -0.023443558 -197.67346 0 961200 -197.67346 -197.67346 0.036899247 0.05089217 0.052708958 0.0070966137 -197.67346 0 961300 -197.67346 -197.67346 0.013063939 0.008440649 0.01379646 0.016954707 -197.67346 0 961341 -197.67346 -197.67346 -0.0023816298 -0.0073521347 -0.0089243636 0.0091316088 -197.67346 0 Loop time of 21.7618 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 = -197.673254245 -197.673460002 -197.673460002 Force two-norm initial, final = 0.176616 6.63648e-05 Force max component initial, final = 0.157819 3.72742e-05 Final line search alpha, max atom move = 1 3.72742e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.926 | 19.926 | 19.926 | 0.0 | 91.57 Neigh | 0.52693 | 0.52693 | 0.52693 | 0.0 | 2.42 Comm | 0.30967 | 0.30967 | 0.30967 | 0.0 | 1.42 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0014575 | 0.0014575 | 0.0014575 | 0.0 | 0.01 Other | | 0.9969 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 961341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961341 -197.70378 -197.70378 -11.080254 27.881121 -1.0721382 -60.049745 -197.70378 0 961400 -197.70425 -197.70425 0.15028785 -0.1934936 -0.1209037 0.76526085 -197.70425 0 961500 -197.70427 -197.70427 -1.4240738 -1.4770676 -0.24795224 -2.5472017 -197.70427 0 961600 -197.70427 -197.70427 0.063867443 0.080184477 0.098751866 0.012665985 -197.70427 0 961700 -197.70427 -197.70427 0.0077497466 0.0036272821 0.0038654694 0.015756488 -197.70427 0 961800 -197.70427 -197.70427 0.01564054 0.0060575623 0.0076116495 0.033252409 -197.70427 0 961900 -197.70427 -197.70427 -0.019647917 -0.026970234 -0.027606459 -0.0043670591 -197.70427 0 962000 -197.70427 -197.70427 -0.0010525112 -0.0011837312 -0.0011391174 -0.00083468505 -197.70427 0 962100 -197.70427 -197.70427 -0.00056631698 -0.0005367375 -0.00058389973 -0.00057831371 -197.70427 0 962181 -197.70427 -197.70427 9.8978597e-09 -3.8057242e-09 2.1897102e-08 1.1602201e-08 -197.70427 0 Loop time of 26.9634 on 1 procs for 840 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 = -197.703783678 -197.704270125 -197.704270125 Force two-norm initial, final = 0.274031 1.83706e-09 Force max component initial, final = 0.245086 4.10189e-10 Final line search alpha, max atom move = 0.5 2.05095e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.662 | 24.662 | 24.662 | 0.0 | 91.47 Neigh | 0.83992 | 0.83992 | 0.83992 | 0.0 | 3.12 Comm | 0.45085 | 0.45085 | 0.45085 | 0.0 | 1.67 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.00 Modify | 0.022097 | 0.022097 | 0.022097 | 0.0 | 0.08 Other | | 0.988 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 962181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962181 -197.74435 -197.74435 -12.107439 39.005549 0.88644832 -76.214314 -197.74435 0 962200 -197.74502 -197.74502 1.6743966 -13.152436 1.0348291 17.140796 -197.74502 0 962300 -197.74515 -197.74515 0.4461571 2.398963 0.9656185 -2.0261102 -197.74515 0 962400 -197.74517 -197.74517 0.29346406 -0.059691511 -0.2480881 1.1881718 -197.74517 0 962500 -197.74518 -197.74518 0.2511253 0.37438106 0.31120712 0.067787722 -197.74518 0 962600 -197.74518 -197.74518 0.37624485 0.64107352 0.59839343 -0.1107324 -197.74518 0 962700 -197.74518 -197.74518 0.091710614 0.033361195 0.043457239 0.19831341 -197.74518 0 962800 -197.74518 -197.74518 0.11211018 0.052243572 0.056368568 0.2277184 -197.74518 0 962900 -197.74518 -197.74518 0.013173208 0.01075574 0.0070724581 0.021691427 -197.74518 0 963000 -197.74518 -197.74518 -0.038435939 0.020693831 0.0042774455 -0.14027909 -197.74518 0 963100 -197.74518 -197.74518 0.020564139 0.042943766 0.039069022 -0.02032037 -197.74518 0 963200 -197.74518 -197.74518 0.015539128 0.01761232 0.017462857 0.011542207 -197.74518 0 963300 -197.74518 -197.74518 -0.00079668817 0.011712983 0.010787542 -0.02489059 -197.74518 0 963341 -197.74518 -197.74518 0.00026687399 -0.0008471115 -0.0040259854 0.0056737189 -197.74518 0 Loop time of 38.7101 on 1 procs for 1160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.744347518 -197.745180432 -197.745180432 Force two-norm initial, final = 0.354437 3.01141e-05 Force max component initial, final = 0.311021 2.31563e-05 Final line search alpha, max atom move = 1 2.31563e-05 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.488 | 33.488 | 33.488 | 0.0 | 86.51 Neigh | 2.8702 | 2.8702 | 2.8702 | 0.0 | 7.41 Comm | 0.60933 | 0.60933 | 0.60933 | 0.0 | 1.57 Output | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.00 Modify | 0.0025988 | 0.0025988 | 0.0025988 | 0.0 | 0.01 Other | | 1.74 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 316 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 963341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963341 -197.79372 -197.79372 -15.941751 44.861821 0.66714962 -93.354224 -197.79372 0 963400 -197.79487 -197.79487 -5.0963098 -9.4878126 6.2908765 -12.091993 -197.79487 0 963500 -197.79494 -197.79494 0.55738726 2.3639243 -0.83408794 0.1423254 -197.79494 0 963600 -197.79496 -197.79496 0.088618286 -0.18391652 -0.21439579 0.66416717 -197.79496 0 963700 -197.79496 -197.79496 0.27582508 0.31513767 0.31165369 0.20068387 -197.79496 0 963800 -197.79496 -197.79496 0.10434606 0.04846622 0.051977243 0.21259472 -197.79496 0 963900 -197.79496 -197.79496 0.099259466 0.048786053 0.053485652 0.19550669 -197.79496 0 964000 -197.79496 -197.79496 0.099456899 0.064903087 0.06746543 0.16600218 -197.79496 0 964100 -197.79496 -197.79496 -0.0082717099 3.6021691e-05 0.0012925485 -0.0261437 -197.79496 0 964200 -197.79496 -197.79496 0.019885443 0.035516138 0.034803607 -0.010663414 -197.79496 0 964300 -197.79496 -197.79496 0.0010329083 -0.0079352225 -0.0075274835 0.018561431 -197.79496 0 964400 -197.79496 -197.79496 0.0025068173 0.0046143071 0.0045530536 -0.0016469089 -197.79496 0 964454 -197.79496 -197.79496 -0.001931178 0.0023328009 0.0020096413 -0.010135976 -197.79496 0 Loop time of 36.7692 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.793715792 -197.794962211 -197.794962211 Force two-norm initial, final = 0.428726 4.54853e-05 Force max component initial, final = 0.380911 4.13633e-05 Final line search alpha, max atom move = 1 4.13633e-05 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.758 | 32.758 | 32.758 | 0.0 | 89.09 Neigh | 1.8919 | 1.8919 | 1.8919 | 0.0 | 5.15 Comm | 0.68065 | 0.68065 | 0.68065 | 0.0 | 1.85 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.002454 | 0.002454 | 0.002454 | 0.0 | 0.01 Other | | 1.436 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 246 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 964454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964454 -197.8503 -197.8503 -17.660179 50.25224 1.3443025 -104.57708 -197.8503 0 964500 -197.85178 -197.85178 -2.6892534 1.7567897 7.3190575 -17.143607 -197.85178 0 964600 -197.85191 -197.85191 0.58481022 0.74188357 1.3407241 -0.32817702 -197.85191 0 964700 -197.85193 -197.85193 0.49536752 0.58619522 1.0140874 -0.11418005 -197.85193 0 964800 -197.85193 -197.85193 0.031573094 -0.013654376 -0.023013384 0.13138704 -197.85193 0 964900 -197.85193 -197.85193 0.088029696 0.17362909 0.13947117 -0.049011171 -197.85193 0 965000 -197.85193 -197.85193 -0.017264501 0.013912074 -0.021621936 -0.044083641 -197.85193 0 965100 -197.85193 -197.85193 0.095705076 0.045545786 0.071064221 0.17050522 -197.85193 0 965200 -197.85193 -197.85193 -0.0086053781 -0.010612124 -0.0074707466 -0.0077332633 -197.85193 0 965290 -197.85193 -197.85193 -0.0071394886 -0.0051400256 -0.0085074889 -0.0077709512 -197.85193 0 Loop time of 28.0136 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.850299943 -197.851927185 -197.851927185 Force two-norm initial, final = 0.480391 5.46837e-05 Force max component initial, final = 0.426627 3.47029e-05 Final line search alpha, max atom move = 1 3.47029e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.242 | 24.242 | 24.242 | 0.0 | 86.54 Neigh | 2.0459 | 2.0459 | 2.0459 | 0.0 | 7.30 Comm | 0.56915 | 0.56915 | 0.56915 | 0.0 | 2.03 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0018365 | 0.0018365 | 0.0018365 | 0.0 | 0.01 Other | | 1.154 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 228 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965290 -197.91185 -197.91185 -18.570339 52.593939 3.4000204 -111.70498 -197.91185 0 965300 -197.91313 -197.91313 0.14174679 22.075676 7.4281425 -29.078578 -197.91313 0 965400 -197.91368 -197.91368 -1.6875047 3.9552421 -3.1643661 -5.8533901 -197.91368 0 965500 -197.91375 -197.91375 1.3472526 1.9924136 1.8046861 0.24465815 -197.91375 0 965600 -197.91376 -197.91376 0.09556297 0.36570989 0.17400446 -0.25302545 -197.91376 0 965700 -197.91377 -197.91377 -0.10004054 -0.049052101 -0.05372737 -0.19734214 -197.91377 0 965800 -197.91377 -197.91377 -0.10761171 -0.029795739 -0.056128468 -0.23691091 -197.91377 0 965900 -197.91377 -197.91377 -0.09438672 -0.04672693 -0.052639532 -0.1837937 -197.91377 0 966000 -197.91377 -197.91377 -0.0019969645 -0.069653396 -0.043908134 0.10757064 -197.91377 0 966100 -197.91377 -197.91377 -0.064010925 -0.11063586 -0.12494429 0.043547374 -197.91377 0 966200 -197.91377 -197.91377 -0.038534512 -0.073545704 -0.07442719 0.032369358 -197.91377 0 966300 -197.91377 -197.91377 -0.018944968 -0.048994919 -0.037244521 0.029404536 -197.91377 0 966400 -197.91377 -197.91377 -0.0049295377 0.0049395878 -0.0014181816 -0.018310019 -197.91377 0 966500 -197.91377 -197.91377 0.0039253633 0.0069777767 0.0050607168 -0.00026240361 -197.91377 0 966600 -197.91377 -197.91377 0.0037136961 0.0086639256 0.0078752342 -0.0053980715 -197.91377 0 966700 -197.91377 -197.91377 -0.0022401988 -0.00026946441 -0.0027852411 -0.003665891 -197.91377 0 966800 -197.91377 -197.91377 0.004634932 0.0098013746 0.0083118878 -0.0042084663 -197.91377 0 966900 -197.91377 -197.91377 0.0039795686 0.0073555067 0.0065696219 -0.0019864228 -197.91377 0 966911 -197.91377 -197.91377 -0.0043318801 -0.0027127536 -0.0032031635 -0.0070797232 -197.91377 0 Loop time of 52.9849 on 1 procs for 1621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.911853976 -197.913765665 -197.913765665 Force two-norm initial, final = 0.511483 3.43665e-05 Force max component initial, final = 0.455617 2.88823e-05 Final line search alpha, max atom move = 1 2.88823e-05 Iterations, force evaluations = 1621 3242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.376 | 47.376 | 47.376 | 0.0 | 89.41 Neigh | 2.6685 | 2.6685 | 2.6685 | 0.0 | 5.04 Comm | 0.81319 | 0.81319 | 0.81319 | 0.0 | 1.53 Output | 0.00080633 | 0.00080633 | 0.00080633 | 0.0 | 0.00 Modify | 0.0040114 | 0.0040114 | 0.0040114 | 0.0 | 0.01 Other | | 2.122 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 274 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966911 -197.9756 -197.9756 -19.568852 51.05872 4.0612585 -113.82653 -197.9756 0 967000 -197.9775 -197.9775 4.9090106 10.900328 6.0809986 -2.2542944 -197.9775 0 967100 -197.97761 -197.97761 -1.044076 -4.8907171 1.3552535 0.40323549 -197.97761 0 967200 -197.97764 -197.97764 -0.1196176 0.42814358 0.97730113 -1.7642975 -197.97764 0 967300 -197.97765 -197.97765 -0.78702559 -1.3864786 -1.7465942 0.77199596 -197.97765 0 967400 -197.97765 -197.97765 0.35245108 0.56536865 0.53179165 -0.039807046 -197.97765 0 967500 -197.97765 -197.97765 0.25999443 0.42496154 0.43903189 -0.084010142 -197.97765 0 967600 -197.97765 -197.97765 0.12082347 0.24836811 0.19259994 -0.078497654 -197.97765 0 967700 -197.97766 -197.97766 -0.1891678 -0.12080887 -0.072388586 -0.37430594 -197.97766 0 967800 -197.97766 -197.97766 -0.16874809 -0.09073399 -0.11268782 -0.30282246 -197.97766 0 967900 -197.97766 -197.97766 0.039067447 0.084637578 0.057347473 -0.024782709 -197.97766 0 968000 -197.97766 -197.97766 0.056557817 0.12001807 0.11781248 -0.068157095 -197.97766 0 968100 -197.97766 -197.97766 0.044930682 0.13154743 0.11049955 -0.10725494 -197.97766 0 968200 -197.97766 -197.97766 0.036491576 0.072172311 0.085245042 -0.047942624 -197.97766 0 968300 -197.97766 -197.97766 -0.13415421 -0.13711813 -0.15820385 -0.10714064 -197.97766 0 968400 -197.97766 -197.97766 -0.043635267 -0.069469425 -0.08005719 0.018620815 -197.97766 0 968500 -197.97766 -197.97766 -0.018689797 -0.04074482 -0.044860991 0.029536421 -197.97766 0 968600 -197.97766 -197.97766 -0.04622802 -0.032598976 -0.032469991 -0.073615094 -197.97766 0 968700 -197.97766 -197.97766 0.0019392901 0.013401122 0.012339391 -0.019922643 -197.97766 0 968800 -197.97766 -197.97766 -0.0057072078 -0.0088171845 -0.0085364812 0.00023204231 -197.97766 0 968900 -197.97766 -197.97766 0.0066716241 0.0059524501 0.0065588538 0.0075035685 -197.97766 0 969000 -197.97766 -197.97766 -0.0004499606 0.00025950554 -0.0010495457 -0.0005598416 -197.97766 0 969086 -197.97766 -197.97766 -8.0350221e-07 -1.4181772e-05 4.3699797e-06 7.401286e-06 -197.97766 0 Loop time of 71.1808 on 1 procs for 2175 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.975598046 -197.977655878 -197.977655878 Force two-norm initial, final = 0.517059 5.51558e-07 Force max component initial, final = 0.464178 1.38143e-07 Final line search alpha, max atom move = 0.5 6.90716e-08 Iterations, force evaluations = 2175 4346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.996 | 63.996 | 63.996 | 0.0 | 89.91 Neigh | 3.199 | 3.199 | 3.199 | 0.0 | 4.49 Comm | 1.0696 | 1.0696 | 1.0696 | 0.0 | 1.50 Output | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.00 Modify | 0.0053349 | 0.0053349 | 0.0053349 | 0.0 | 0.01 Other | | 2.91 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 384 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 969086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969086 -198.03831 -198.03831 -20.340007 45.797376 6.4675456 -113.28494 -198.03831 0 969100 -198.03972 -198.03972 5.403995 5.4279061 17.755611 -6.9715324 -198.03972 0 969200 -198.04022 -198.04022 -7.133853 -2.8816516 -12.385884 -6.1340234 -198.04022 0 969300 -198.04029 -198.04029 0.14360021 0.34470069 0.51062588 -0.42452596 -198.04029 0 969400 -198.04031 -198.04031 -0.21870898 -0.0047966074 -0.16174567 -0.48958466 -198.04031 0 969500 -198.04031 -198.04031 -0.27921181 -0.27058063 -0.026984804 -0.54006999 -198.04031 0 969600 -198.04031 -198.04031 -0.2464934 -0.047287821 -0.11002149 -0.58217088 -198.04031 0 969700 -198.04031 -198.04031 -0.1463483 -0.076084244 -0.052669569 -0.31029108 -198.04031 0 969800 -198.04031 -198.04031 0.048749733 -0.0073812947 0.019676153 0.13395434 -198.04031 0 969900 -198.04031 -198.04031 0.078716567 0.046338953 0.029840678 0.15997007 -198.04031 0 970000 -198.04031 -198.04031 0.095678737 0.035364354 0.054347509 0.19732435 -198.04031 0 970100 -198.04031 -198.04031 0.091185775 0.056206057 0.03837978 0.17897149 -198.04031 0 970200 -198.04031 -198.04031 -0.070396383 -0.13657123 -0.1455619 0.070943985 -198.04031 0 970300 -198.04031 -198.04031 0.039743518 0.0011165158 0.015817315 0.10229672 -198.04031 0 970400 -198.04031 -198.04031 0.016140942 0.011818994 0.024353609 0.012250224 -198.04031 0 970500 -198.04031 -198.04031 0.020847488 0.02266281 0.02326091 0.016618744 -198.04031 0 970600 -198.04031 -198.04031 0.033852393 0.069599515 0.072231579 -0.040273915 -198.04031 0 970700 -198.04031 -198.04031 -0.045940148 -0.018327653 0.0013750592 -0.12086785 -198.04031 0 970800 -198.04031 -198.04031 -0.1620864 0.025786372 -0.04157204 -0.47047355 -198.04031 0 970900 -198.04031 -198.04031 -0.06462485 -0.042970304 -0.043177651 -0.10772659 -198.04031 0 971000 -198.04031 -198.04031 0.28938645 0.18669125 0.15435042 0.52711767 -198.04031 0 971100 -198.04031 -198.04031 0.071579312 0.082679337 0.10058098 0.031477623 -198.04031 0 971200 -198.04031 -198.04031 -0.056492553 -0.079125228 -0.081302031 -0.0090503998 -198.04031 0 971300 -198.04031 -198.04031 0.029482963 0.02508601 0.041189227 0.022173652 -198.04031 0 971400 -198.04031 -198.04031 -0.030212718 -0.042552017 -0.034461771 -0.013624365 -198.04031 0 971500 -198.04031 -198.04031 0.022313024 0.021158434 0.021803302 0.023977337 -198.04031 0 971600 -198.04031 -198.04031 -0.017135205 -0.012558241 -0.007990248 -0.030857127 -198.04031 0 971700 -198.04031 -198.04031 0.0027178744 0.001076092 0.0009843065 0.0060932246 -198.04031 0 971800 -198.04031 -198.04031 -9.159462e-05 0.00014223338 -0.00017095139 -0.00024606586 -198.04031 0 971900 -198.04031 -198.04031 5.6246534e-08 6.3437553e-06 -2.5812162e-06 -3.5937995e-06 -198.04031 0 972000 -198.04031 -198.04031 1.1146544e-09 -4.4125657e-08 4.1881551e-08 5.5880692e-09 -198.04031 0 972074 -198.04031 -198.04031 -7.5388342e-10 1.9953129e-09 4.2290238e-10 -4.6798656e-09 -198.04031 0 Loop time of 95.5481 on 1 procs for 2988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.038310568 -198.040311531 -198.040311531 Force two-norm initial, final = 0.506719 2.57099e-11 Force max component initial, final = 0.461869 1.90848e-11 Final line search alpha, max atom move = 1 1.90848e-11 Iterations, force evaluations = 2988 5976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.844 | 87.844 | 87.844 | 0.0 | 91.94 Neigh | 2.198 | 2.198 | 2.198 | 0.0 | 2.30 Comm | 1.536 | 1.536 | 1.536 | 0.0 | 1.61 Output | 0.0014679 | 0.0014679 | 0.0014679 | 0.0 | 0.00 Modify | 0.04809 | 0.04809 | 0.04809 | 0.0 | 0.05 Other | | 3.921 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 291 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972074 -198.09611 -198.09611 -20.127345 36.558277 8.0583524 -104.99866 -198.09611 0 972100 -198.09759 -198.09759 -0.16471452 -1.4110687 -2.1844286 3.1013538 -198.09759 0 972200 -198.0978 -198.0978 -0.72585286 -0.9269334 -1.2687539 0.018128674 -198.0978 0 972300 -198.09782 -198.09782 -0.22558754 -0.19629821 -0.27395779 -0.20650663 -198.09782 0 972400 -198.09782 -198.09782 0.23737412 0.076486413 0.13737813 0.49825781 -198.09782 0 972500 -198.09782 -198.09782 -0.077623103 -0.1222087 -0.16196599 0.05130538 -198.09782 0 972600 -198.09783 -198.09783 -0.015252537 -0.17337059 -0.025872142 0.15348512 -198.09783 0 972603 -198.09783 -198.09783 0.022010547 0.043807036 -0.036233351 0.058457955 -198.09783 0 Loop time of 17.9446 on 1 procs for 529 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.096112861 -198.097825099 -198.097825099 Force two-norm initial, final = 0.461658 0.000356625 Force max component initial, final = 0.428022 0.00023836 Final line search alpha, max atom move = 1 0.00023836 Iterations, force evaluations = 529 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.437 | 15.437 | 15.437 | 0.0 | 86.02 Neigh | 1.486 | 1.486 | 1.486 | 0.0 | 8.28 Comm | 0.29159 | 0.29159 | 0.29159 | 0.0 | 1.62 Output | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.00 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.01 Other | | 0.7288 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 160 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 : 972603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972603 -198.14497 -198.14497 -16.861968 24.266376 13.34279 -88.195069 -198.14497 0 972700 -198.14614 -198.14614 2.0648241 1.256258 1.1598424 3.7783719 -198.14614 0 972800 -198.14619 -198.14619 0.39668768 0.65948772 0.27407548 0.25649984 -198.14619 0 972900 -198.14619 -198.14619 0.1494499 0.23376691 0.28680741 -0.072224621 -198.14619 0 973000 -198.1462 -198.1462 0.030688735 0.16437513 0.24521106 -0.31751999 -198.1462 0 973100 -198.1462 -198.1462 -1.0506676 -1.3754186 -0.93425613 -0.84232794 -198.1462 0 973200 -198.1462 -198.1462 -0.13807285 -0.11416564 -0.14087002 -0.15918288 -198.1462 0 973300 -198.1462 -198.1462 -0.12052224 0.20012372 -0.22930966 -0.33238079 -198.1462 0 973400 -198.1462 -198.1462 0.026738241 -0.0042847082 0.096329228 -0.011829797 -198.1462 0 973500 -198.1462 -198.1462 -0.012706614 -0.014602963 -0.010972113 -0.012544765 -198.1462 0 973530 -198.1462 -198.1462 -0.00077189368 -0.010492857 0.00085420052 0.0073229757 -198.1462 0 Loop time of 30.2646 on 1 procs for 927 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.144967388 -198.146199375 -198.146199375 Force two-norm initial, final = 0.382996 5.58026e-05 Force max component initial, final = 0.359478 4.27541e-05 Final line search alpha, max atom move = 1 4.27541e-05 Iterations, force evaluations = 927 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.125 | 27.125 | 27.125 | 0.0 | 89.62 Neigh | 1.6411 | 1.6411 | 1.6411 | 0.0 | 5.42 Comm | 0.45292 | 0.45292 | 0.45292 | 0.0 | 1.50 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0020554 | 0.0020554 | 0.0020554 | 0.0 | 0.01 Other | | 1.043 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 186 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973530 -198.18119 -198.18119 -11.75462 9.3023179 18.135883 -62.702062 -198.18119 0 973600 -198.18183 -198.18183 0.76912199 0.095736558 1.6885264 0.52310297 -198.18183 0 973700 -198.18185 -198.18185 0.20171116 0.64673551 0.74573729 -0.78733933 -198.18185 0 973800 -198.18185 -198.18185 0.26696775 0.40302396 0.44489254 -0.047013242 -198.18185 0 973900 -198.18185 -198.18185 0.037076272 -0.038357544 0.014550854 0.13503551 -198.18185 0 974000 -198.18185 -198.18185 0.016615035 -0.064562932 -0.15862369 0.27303173 -198.18185 0 974100 -198.18185 -198.18185 -0.011818636 0.007932346 -0.026992915 -0.016395339 -198.18185 0 974200 -198.18185 -198.18185 -0.010051928 -0.018678332 -0.015546258 0.0040688073 -198.18185 0 974300 -198.18185 -198.18185 -0.0063058808 -0.033879145 -0.0011469296 0.016108432 -198.18185 0 974400 -198.18185 -198.18185 -0.0082536861 0.0051289391 -0.0087379675 -0.02115203 -198.18185 0 974500 -198.18185 -198.18185 -0.0051554361 -0.0075600012 -0.0066977782 -0.0012085289 -198.18185 0 974600 -198.18185 -198.18185 -1.3026001e-06 2.1405706e-05 6.8651105e-05 -9.3964611e-05 -198.18185 0 974641 -198.18185 -198.18185 -0.0017233316 -0.0017209913 -0.0017715428 -0.0016774607 -198.18185 0 Loop time of 34.9845 on 1 procs for 1111 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.181186216 -198.181852155 -198.181852155 Force two-norm initial, final = 0.273495 1.21771e-05 Force max component initial, final = 0.255533 7.21836e-06 Final line search alpha, max atom move = 1 7.21836e-06 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.816 | 31.816 | 31.816 | 0.0 | 90.94 Neigh | 0.92346 | 0.92346 | 0.92346 | 0.0 | 2.64 Comm | 0.53563 | 0.53563 | 0.53563 | 0.0 | 1.53 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.022715 | 0.022715 | 0.022715 | 0.0 | 0.06 Other | | 1.686 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974641 -198.20217 -198.20217 -4.6032341 -4.9364896 23.678196 -32.551409 -198.20217 0 974700 -198.20238 -198.20238 0.09557252 -0.467959 -0.7834519 1.5381285 -198.20238 0 974800 -198.20238 -198.20238 -0.35120929 -0.58076876 -0.68108083 0.20822172 -198.20238 0 974900 -198.20239 -198.20239 -0.43676677 -0.87461482 -0.83721637 0.40153086 -198.20239 0 975000 -198.20239 -198.20239 0.023398674 0.27016358 0.25323023 -0.45319778 -198.20239 0 975100 -198.20239 -198.20239 -0.081121569 -0.1865258 -0.20630996 0.14947105 -198.20239 0 975200 -198.20239 -198.20239 -0.012837873 -0.0051978875 -0.00030562071 -0.033010111 -198.20239 0 975300 -198.20239 -198.20239 0.035712087 0.046063955 0.014476055 0.04659625 -198.20239 0 975400 -198.20239 -198.20239 -0.0011839545 -0.0031432415 -0.00044124622 3.2624124e-05 -198.20239 0 975500 -198.20239 -198.20239 -0.0012258138 -0.0027146557 0.00051163057 -0.0014744163 -198.20239 0 975600 -198.20239 -198.20239 -9.2476907e-05 -0.00020271405 2.626984e-05 -0.00010098651 -198.20239 0 975700 -198.20239 -198.20239 7.1579791e-07 -1.2754982e-05 -1.5738667e-05 3.0641043e-05 -198.20239 0 975764 -198.20239 -198.20239 -3.106932e-08 1.7312284e-09 8.9508566e-08 -1.8444775e-07 -198.20239 0 Loop time of 35.1918 on 1 procs for 1123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.202171359 -198.202388421 -198.202388421 Force two-norm initial, final = 0.167912 1.29609e-08 Force max component initial, final = 0.132644 3.20228e-09 Final line search alpha, max atom move = 0.5 1.60114e-09 Iterations, force evaluations = 1123 2245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.584 | 32.584 | 32.584 | 0.0 | 92.59 Neigh | 0.71621 | 0.71621 | 0.71621 | 0.0 | 2.04 Comm | 0.39712 | 0.39712 | 0.39712 | 0.0 | 1.13 Output | 0.020864 | 0.020864 | 0.020864 | 0.0 | 0.06 Modify | 0.022786 | 0.022786 | 0.022786 | 0.0 | 0.06 Other | | 1.451 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 975764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975764 -198.20711 -198.20711 -3.0867959 -24.574698 26.486352 -11.172042 -198.20711 0 975800 -198.20715 -198.20715 1.3757421 2.5149082 1.3551031 0.25721508 -198.20715 0 975900 -198.20715 -198.20715 -0.20205707 -0.064458189 -0.015406894 -0.52630613 -198.20715 0 976000 -198.20715 -198.20715 -0.29631034 -0.10966816 -0.14160153 -0.63766133 -198.20715 0 976100 -198.20715 -198.20715 -0.26321517 -0.15244171 -0.12501416 -0.51218963 -198.20715 0 976200 -198.20715 -198.20715 -0.17335441 -0.38334543 -0.25820386 0.12148606 -198.20715 0 976300 -198.20715 -198.20715 0.0062551296 0.010300927 0.003858513 0.0046059485 -198.20715 0 976400 -198.20715 -198.20715 0.010272212 0.0012793177 0.11306809 -0.083530769 -198.20715 0 976500 -198.20715 -198.20715 -0.00094265475 -0.0016854301 0.00093791814 -0.0020804523 -198.20715 0 976600 -198.20715 -198.20715 -0.00098623635 -0.0017435842 -0.0020348834 0.00081975856 -198.20715 0 976609 -198.20715 -198.20715 -0.0027757531 -0.0027618126 -0.0024219018 -0.003143545 -198.20715 0 Loop time of 26.2679 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.207110351 -198.207150327 -198.207150327 Force two-norm initial, final = 0.154385 2.05559e-05 Force max component initial, final = 0.107924 1.28092e-05 Final line search alpha, max atom move = 1 1.28092e-05 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.827 | 24.827 | 24.827 | 0.0 | 94.52 Neigh | 0.088946 | 0.088946 | 0.088946 | 0.0 | 0.34 Comm | 0.31727 | 0.31727 | 0.31727 | 0.0 | 1.21 Output | 0.016623 | 0.016623 | 0.016623 | 0.0 | 0.06 Modify | 0.0017555 | 0.0017555 | 0.0017555 | 0.0 | 0.01 Other | | 1.016 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 26 Dangerous builds = 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 : 976609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976609 -198.19692 -198.19692 5.3495816 -36.799351 30.134021 22.714074 -198.19692 0 976700 -198.19702 -198.19702 0.62453702 0.55643584 0.082442573 1.2347326 -198.19702 0 976800 -198.19703 -198.19703 0.6142759 0.12817601 0.19278944 1.5218623 -198.19703 0 976900 -198.19703 -198.19703 0.61636028 0.11384127 0.094556582 1.640683 -198.19703 0 977000 -198.19703 -198.19703 -0.16925364 -0.26629718 -0.26140647 0.019942729 -198.19703 0 977100 -198.19703 -198.19703 -0.2593685 -0.48468256 -0.48271945 0.18929652 -198.19703 0 977200 -198.19703 -198.19703 -0.24190287 -0.45354261 -0.44591429 0.17374829 -198.19703 0 977300 -198.19703 -198.19703 -0.14041545 -0.26971823 -0.2681067 0.11657859 -198.19703 0 977400 -198.19703 -198.19703 0.097320615 0.065968109 0.066862757 0.15913098 -198.19703 0 977500 -198.19703 -198.19703 0.1491127 0.073241321 0.075163495 0.29893328 -198.19703 0 977600 -198.19703 -198.19703 0.10496378 0.075244437 0.076113013 0.16353389 -198.19703 0 977700 -198.19703 -198.19703 0.0039166589 0.035678676 -0.0018889465 -0.022039752 -198.19703 0 977800 -198.19703 -198.19703 -0.0024031252 -0.021307813 -0.038059745 0.052158183 -198.19703 0 977900 -198.19703 -198.19703 0.0020242152 0.0042050345 0.0003727066 0.0014949044 -198.19703 0 978000 -198.19703 -198.19703 -0.00061979634 -0.00012687687 -0.00098034883 -0.00075216331 -198.19703 0 978100 -198.19703 -198.19703 -1.0736175e-05 0.00018258637 6.4356185e-05 -0.00027915108 -198.19703 0 978200 -198.19703 -198.19703 -2.5589259e-08 -4.892563e-07 2.8226296e-07 1.3022557e-07 -198.19703 0 978300 -198.19703 -198.19703 -1.6854027e-10 -2.6679742e-10 -1.758649e-10 -6.2958483e-11 -198.19703 0 978318 -198.19703 -198.19703 -4.6392019e-10 -3.9912188e-10 -1.0854917e-09 9.2853013e-11 -198.19703 0 Loop time of 53.9579 on 1 procs for 1709 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196915506 -198.197031274 -198.197031274 Force two-norm initial, final = 0.215374 5.27221e-12 Force max component initial, final = 0.149942 4.42176e-12 Final line search alpha, max atom move = 1 4.42176e-12 Iterations, force evaluations = 1709 3418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.026 | 50.026 | 50.026 | 0.0 | 92.71 Neigh | 1.1554 | 1.1554 | 1.1554 | 0.0 | 2.14 Comm | 0.62249 | 0.62249 | 0.62249 | 0.0 | 1.15 Output | 0.021171 | 0.021171 | 0.021171 | 0.0 | 0.04 Modify | 0.0037668 | 0.0037668 | 0.0037668 | 0.0 | 0.01 Other | | 2.129 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 112 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 : 978318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978318 -198.17426 -198.17426 4.6079495 -54.199729 31.560209 36.463368 -198.17426 0 978400 -198.17455 -198.17455 -1.4029579 1.092443 -1.6145253 -3.6867915 -198.17455 0 978500 -198.17456 -198.17456 -0.051359561 -0.51117023 -0.18924975 0.5463413 -198.17456 0 978600 -198.17456 -198.17456 -0.28137001 -0.48540948 -0.48847004 0.12976948 -198.17456 0 978700 -198.17456 -198.17456 -0.17232205 -0.18380095 0.083692078 -0.41685728 -198.17456 0 978800 -198.17456 -198.17456 -0.14909866 -0.063963264 -0.057871786 -0.32546092 -198.17456 0 978900 -198.17456 -198.17456 -0.13161428 -0.067800913 -0.076889962 -0.25015197 -198.17456 0 979000 -198.17456 -198.17456 -0.049004508 -0.021014113 -0.024027632 -0.10197178 -198.17456 0 979100 -198.17456 -198.17456 0.014753909 0.02741056 0.03969862 -0.022847451 -198.17456 0 979200 -198.17456 -198.17456 0.0020090101 -0.0006713498 -0.0031374367 0.0098358168 -198.17456 0 979300 -198.17456 -198.17456 0.0034210374 0.00036206189 -0.00045670543 0.010357756 -198.17456 0 979400 -198.17456 -198.17456 -0.0017033561 -0.0024253062 -0.00095063581 -0.0017341262 -198.17456 0 979500 -198.17456 -198.17456 -5.8306164e-07 -7.4766834e-06 1.9692356e-05 -1.3964858e-05 -198.17456 0 979600 -198.17456 -198.17456 -6.401398e-08 -6.65386e-07 9.5174886e-07 -4.784048e-07 -198.17456 0 979700 -198.17456 -198.17456 4.2351729e-06 3.0816764e-06 1.1628183e-05 -2.0043404e-06 -198.17456 0 979800 -198.17456 -198.17456 5.5468698e-08 7.9032563e-08 4.2453575e-08 4.4919955e-08 -198.17456 0 979835 -198.17456 -198.17456 1.525399e-09 -2.4882068e-09 -2.6900502e-09 9.7544542e-09 -198.17456 0 Loop time of 47.9274 on 1 procs for 1517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174258729 -198.174564758 -198.174564758 Force two-norm initial, final = 0.297421 5.11736e-11 Force max component initial, final = 0.220833 3.97394e-11 Final line search alpha, max atom move = 1 3.97394e-11 Iterations, force evaluations = 1517 3033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.22 | 44.22 | 44.22 | 0.0 | 92.26 Neigh | 0.92072 | 0.92072 | 0.92072 | 0.0 | 1.92 Comm | 0.83833 | 0.83833 | 0.83833 | 0.0 | 1.75 Output | 0.016975 | 0.016975 | 0.016975 | 0.0 | 0.04 Modify | 0.023743 | 0.023743 | 0.023743 | 0.0 | 0.05 Other | | 1.908 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 979835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979835 -198.14266 -198.14266 10.653251 -58.386811 32.410896 57.935668 -198.14266 0 979900 -198.14322 -198.14322 1.426405 0.86348761 3.7415526 -0.3258253 -198.14322 0 980000 -198.14324 -198.14324 0.13782925 0.22709096 0.18997435 -0.0035775578 -198.14324 0 980100 -198.14324 -198.14324 0.12979554 0.24747681 0.24104354 -0.099133722 -198.14324 0 980200 -198.14324 -198.14324 0.047461147 0.0075019426 0.013457412 0.12142409 -198.14324 0 980300 -198.14324 -198.14324 -0.026694814 -0.098948568 0.025684535 -0.0068204093 -198.14324 0 980400 -198.14324 -198.14324 0.011905382 0.020636134 0.028802764 -0.013722753 -198.14324 0 980500 -198.14324 -198.14324 -0.021960865 -0.02646503 -0.025323034 -0.01409453 -198.14324 0 980600 -198.14324 -198.14324 0.00031444466 0.0069492735 0.0033640414 -0.009369981 -198.14324 0 980700 -198.14324 -198.14324 -0.012923152 0.00040019073 0.00082737438 -0.03999702 -198.14324 0 980734 -198.14324 -198.14324 0.0061656332 -0.00037689705 0.00047794943 0.018395847 -198.14324 0 Loop time of 28.6587 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.142662243 -198.143239994 -198.143239994 Force two-norm initial, final = 0.363198 7.57343e-05 Force max component initial, final = 0.237903 7.49459e-05 Final line search alpha, max atom move = 1 7.49459e-05 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.234 | 26.234 | 26.234 | 0.0 | 91.54 Neigh | 0.71779 | 0.71779 | 0.71779 | 0.0 | 2.50 Comm | 0.47513 | 0.47513 | 0.47513 | 0.0 | 1.66 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0020015 | 0.0020015 | 0.0020015 | 0.0 | 0.01 Other | | 1.23 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 89 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 980734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980734 -198.1062 -198.1062 11.093539 -62.939204 31.477043 64.742779 -198.1062 0 980800 -198.10691 -198.10691 0.86398753 0.50592595 -2.3613418 4.4473785 -198.10691 0 980900 -198.10693 -198.10693 0.033750319 -0.020952514 -0.082490523 0.20469399 -198.10693 0 981000 -198.10693 -198.10693 -0.17493196 -0.048981561 -0.067136481 -0.40867785 -198.10693 0 981100 -198.10693 -198.10693 -0.0094784437 -0.015852662 -0.024112566 0.011529897 -198.10693 0 981200 -198.10693 -198.10693 -0.12833607 -0.23567411 -0.21702609 0.067691987 -198.10693 0 981300 -198.10693 -198.10693 -0.040767098 -0.0935818 -0.10031961 0.071600111 -198.10693 0 981400 -198.10693 -198.10693 -0.03984913 -0.10127829 -0.079614499 0.061345402 -198.10693 0 981500 -198.10693 -198.10693 -0.062060146 -0.052343343 -0.090989884 -0.042847212 -198.10693 0 981600 -198.10693 -198.10693 0.023240725 0.01576805 0.023112744 0.030841381 -198.10693 0 981700 -198.10693 -198.10693 -0.00027163807 -0.0010391829 0.0022524722 -0.0020282036 -198.10693 0 981800 -198.10693 -198.10693 -3.8536717e-08 -5.5104272e-08 9.012566e-08 -1.5063154e-07 -198.10693 0 981846 -198.10693 -198.10693 -1.6096012e-06 -1.6127166e-06 -1.6101231e-06 -1.6059639e-06 -198.10693 0 Loop time of 35.8633 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.10620117 -198.10693458 -198.10693458 Force two-norm initial, final = 0.393344 1.8804e-08 Force max component initial, final = 0.263826 6.57481e-09 Final line search alpha, max atom move = 1 6.57481e-09 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.86 | 32.86 | 32.86 | 0.0 | 91.62 Neigh | 1.4408 | 1.4408 | 1.4408 | 0.0 | 4.02 Comm | 0.41857 | 0.41857 | 0.41857 | 0.0 | 1.17 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.002454 | 0.002454 | 0.002454 | 0.0 | 0.01 Other | | 1.141 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 142 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 : 981846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981846 -198.06858 -198.06858 13.346623 -60.083421 29.323567 70.799724 -198.06858 0 981900 -198.06933 -198.06933 -2.0287061 -4.3662602 -1.872747 0.15288904 -198.06933 0 982000 -198.06936 -198.06936 -1.3821898 -1.1342592 -1.8935436 -1.1187666 -198.06936 0 982100 -198.06937 -198.06937 0.6669037 1.3675959 0.67768858 -0.044573335 -198.06937 0 982200 -198.06937 -198.06937 -0.028590684 -0.11299077 -0.078720253 0.10593897 -198.06937 0 982300 -198.06937 -198.06937 -0.030616327 -0.083570053 -0.11839804 0.11011911 -198.06937 0 982400 -198.06937 -198.06937 0.0015451512 0.0066244767 -0.0033675557 0.0013785325 -198.06937 0 982500 -198.06937 -198.06937 -0.045854482 -0.023292058 -0.02562742 -0.088643969 -198.06937 0 982600 -198.06937 -198.06937 0.0022610001 0.0018587862 0.0062936148 -0.0013694009 -198.06937 0 982689 -198.06937 -198.06937 -0.0004666412 0.0023072899 -0.0026366236 -0.0010705899 -198.06937 0 Loop time of 28.3966 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.068577034 -198.069371908 -198.069371908 Force two-norm initial, final = 0.400776 1.51749e-05 Force max component initial, final = 0.288536 1.07444e-05 Final line search alpha, max atom move = 1 1.07444e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.947 | 24.947 | 24.947 | 0.0 | 87.85 Neigh | 2.2645 | 2.2645 | 2.2645 | 0.0 | 7.97 Comm | 0.36323 | 0.36323 | 0.36323 | 0.0 | 1.28 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0018554 | 0.0018554 | 0.0018554 | 0.0 | 0.01 Other | | 0.8193 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 242 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 982689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982689 -198.03306 -198.03306 12.499311 -55.310365 26.054739 66.753559 -198.03306 0 982700 -198.0336 -198.0336 -19.678271 1.7937282 -27.609007 -33.219535 -198.0336 0 982800 -198.03375 -198.03375 -1.7097264 -2.4225472 -2.3658441 -0.34078793 -198.03375 0 982900 -198.03376 -198.03376 -0.19157971 0.022952218 0.18337147 -0.78106281 -198.03376 0 983000 -198.03377 -198.03377 -0.010417813 -0.23316695 -0.09497204 0.29688555 -198.03377 0 983100 -198.03377 -198.03377 -0.1484025 -0.062554432 -0.22528906 -0.15736402 -198.03377 0 983200 -198.03377 -198.03377 0.10023673 0.098320097 0.16139508 0.040995025 -198.03377 0 983300 -198.03377 -198.03377 0.034865465 0.075850115 0.058579158 -0.029832879 -198.03377 0 983400 -198.03377 -198.03377 -0.0304579 0.16475082 -0.11878921 -0.13733531 -198.03377 0 983500 -198.03377 -198.03377 0.00047087292 0.011129951 -0.0031771439 -0.006540188 -198.03377 0 983600 -198.03377 -198.03377 -9.2637091e-05 -3.003804e-05 -0.00013297961 -0.00011489362 -198.03377 0 983700 -198.03377 -198.03377 7.7011809e-07 2.1561857e-06 1.3903039e-06 -1.2361353e-06 -198.03377 0 983800 -198.03377 -198.03377 -1.1168027e-08 -1.4570835e-08 -1.1903338e-08 -7.0299081e-09 -198.03377 0 983900 -198.03377 -198.03377 -9.6740886e-09 -1.2988095e-08 3.5777619e-09 -1.9611933e-08 -198.03377 0 983934 -198.03377 -198.03377 7.1369766e-10 4.9007504e-10 2.3296082e-09 -6.7859023e-10 -198.03377 0 Loop time of 40.5759 on 1 procs for 1245 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.033064788 -198.033768248 -198.033768248 Force two-norm initial, final = 0.37274 1.47513e-11 Force max component initial, final = 0.272078 9.49472e-12 Final line search alpha, max atom move = 1 9.49472e-12 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.6 | 36.6 | 36.6 | 0.0 | 90.20 Neigh | 1.9472 | 1.9472 | 1.9472 | 0.0 | 4.80 Comm | 0.6551 | 0.6551 | 0.6551 | 0.0 | 1.61 Output | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.00 Modify | 0.0027344 | 0.0027344 | 0.0027344 | 0.0 | 0.01 Other | | 1.37 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 223 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 983934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983934 -198.00233 -198.00233 11.440731 -46.084733 20.64399 59.762935 -198.00233 0 984000 -198.00284 -198.00284 0.53098618 1.0908374 0.80450979 -0.30238866 -198.00284 0 984100 -198.00285 -198.00285 1.8666944 0.42500166 2.0765214 3.0985603 -198.00285 0 984200 -198.00286 -198.00286 0.14949276 0.62033263 0.11793474 -0.28978911 -198.00286 0 984300 -198.00286 -198.00286 0.037011262 0.056501504 0.084557149 -0.030024867 -198.00286 0 984400 -198.00286 -198.00286 -0.017950328 -0.10727647 0.039957324 0.013468164 -198.00286 0 984500 -198.00286 -198.00286 -0.011742042 -0.019864691 -0.095628557 0.08026712 -198.00286 0 984519 -198.00286 -198.00286 0.0073176025 0.011513021 0.010497493 -5.7707029e-05 -198.00286 0 Loop time of 19.0905 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.002327256 -198.002857958 -198.002857958 Force two-norm initial, final = 0.322265 8.13308e-05 Force max component initial, final = 0.243615 4.69474e-05 Final line search alpha, max atom move = 1 4.69474e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.947 | 16.947 | 16.947 | 0.0 | 88.77 Neigh | 1.1238 | 1.1238 | 1.1238 | 0.0 | 5.89 Comm | 0.27039 | 0.27039 | 0.27039 | 0.0 | 1.42 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.01 Other | | 0.7478 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 119 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 : 984519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984519 -197.97831 -197.97831 9.2063882 -34.994292 15.478421 47.135036 -197.97831 0 984600 -197.97862 -197.97862 0.92020204 0.72090958 0.18750496 1.8521916 -197.97862 0 984700 -197.97863 -197.97863 -0.10769209 0.31976242 -1.2640306 0.62119193 -197.97863 0 984800 -197.97864 -197.97864 -0.71832157 -0.3485988 -0.78237682 -1.0239891 -197.97864 0 984900 -197.97864 -197.97864 0.26467921 0.23575077 0.45144257 0.1068443 -197.97864 0 985000 -197.97864 -197.97864 0.0028875502 -0.0022844432 0.0059896333 0.0049574606 -197.97864 0 985100 -197.97864 -197.97864 -0.0061241874 -0.0056752651 -0.0086826199 -0.0040146772 -197.97864 0 985200 -197.97864 -197.97864 -0.0081359237 -0.0022928513 -0.020907051 -0.0012078686 -197.97864 0 985300 -197.97864 -197.97864 0.00024433043 0.013192238 -0.007880079 -0.0045791678 -197.97864 0 985400 -197.97864 -197.97864 0.00036287029 0.00048603543 0.0011489064 -0.000546331 -197.97864 0 985500 -197.97864 -197.97864 5.3698481e-05 1.1680703e-05 0.00016193608 -1.252134e-05 -197.97864 0 985576 -197.97864 -197.97864 2.2872718e-09 -4.1339886e-06 3.2101969e-06 9.3065354e-07 -197.97864 0 Loop time of 34.2156 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.978307032 -197.978638873 -197.978638873 Force two-norm initial, final = 0.250135 2.70885e-07 Force max component initial, final = 0.19216 6.31121e-08 Final line search alpha, max atom move = 0.5 3.1556e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.797 | 30.797 | 30.797 | 0.0 | 90.01 Neigh | 1.3659 | 1.3659 | 1.3659 | 0.0 | 3.99 Comm | 0.63126 | 0.63126 | 0.63126 | 0.0 | 1.84 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.002388 | 0.002388 | 0.002388 | 0.0 | 0.01 Other | | 1.419 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 158 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 : 985576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985576 -197.9624 -197.9624 6.2014822 -22.885053 10.471315 31.018185 -197.9624 0 985600 -197.96252 -197.96252 5.4317023 2.6436723 5.7692976 7.882137 -197.96252 0 985700 -197.96254 -197.96254 -0.64573894 -1.0124448 0.18331758 -1.1080896 -197.96254 0 985800 -197.96254 -197.96254 0.040337493 0.097183206 0.071058324 -0.04722905 -197.96254 0 985900 -197.96254 -197.96254 0.07143816 0.14181998 0.11172575 -0.039231247 -197.96254 0 986000 -197.96254 -197.96254 -0.017533373 -0.01154738 0.0031505821 -0.044203319 -197.96254 0 986100 -197.96254 -197.96254 0.00074167715 -0.0089506157 0.0026309138 0.0085447333 -197.96254 0 986200 -197.96254 -197.96254 -0.00048239737 -0.00196132 -0.0017670937 0.0022812216 -197.96254 0 986300 -197.96254 -197.96254 7.9195802e-05 -0.00054777204 -0.0004719148 0.0012572743 -197.96254 0 986400 -197.96254 -197.96254 -2.175398e-05 -4.346226e-05 -2.4636011e-05 2.8363307e-06 -197.96254 0 986500 -197.96254 -197.96254 -6.0934396e-09 1.9293667e-07 -2.1385841e-07 2.6414167e-09 -197.96254 0 986600 -197.96254 -197.96254 7.8668071e-09 1.7370259e-08 3.1567515e-09 3.0734108e-09 -197.96254 0 986626 -197.96254 -197.96254 8.9622733e-10 7.2560631e-10 4.1836141e-10 1.5447143e-09 -197.96254 0 Loop time of 33.112 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.962397726 -197.962541583 -197.962541583 Force two-norm initial, final = 0.164644 1.11116e-11 Force max component initial, final = 0.126467 6.29778e-12 Final line search alpha, max atom move = 1 6.29778e-12 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.312 | 30.312 | 30.312 | 0.0 | 91.54 Neigh | 0.71815 | 0.71815 | 0.71815 | 0.0 | 2.17 Comm | 0.52984 | 0.52984 | 0.52984 | 0.0 | 1.60 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.0022604 | 0.0022604 | 0.0022604 | 0.0 | 0.01 Other | | 1.55 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 986626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986626 -197.95545 -197.95545 3.6457209 -9.7934606 5.9301998 14.800423 -197.95545 0 986700 -197.95548 -197.95548 0.44519116 0.53539501 0.18764274 0.61253572 -197.95548 0 986800 -197.95548 -197.95548 -0.055868737 -0.02311248 0.099433959 -0.24392769 -197.95548 0 986900 -197.95548 -197.95548 -0.1280173 -0.092129603 -0.11182979 -0.18009251 -197.95548 0 987000 -197.95548 -197.95548 0.025104919 -0.13012278 -0.13400641 0.33944395 -197.95548 0 987100 -197.95548 -197.95548 0.058412842 0.047106501 0.072217387 0.055914637 -197.95548 0 987200 -197.95548 -197.95548 -0.048688208 -0.12598408 -0.10789073 0.087810187 -197.95548 0 987300 -197.95548 -197.95548 -0.0076444451 -0.0037262376 -0.0061424695 -0.013064628 -197.95548 0 987400 -197.95548 -197.95548 -0.0042225187 -0.011407969 0.0057745126 -0.0070341001 -197.95548 0 987500 -197.95548 -197.95548 -2.2215481e-05 -3.4722081e-05 -2.1090972e-05 -1.0833391e-05 -197.95548 0 987600 -197.95548 -197.95548 -4.9739803e-08 -4.9933256e-08 -4.7364778e-08 -5.1921374e-08 -197.95548 0 987700 -197.95548 -197.95548 1.4134999e-09 7.8796715e-10 6.797897e-09 -3.3453644e-09 -197.95548 0 987800 -197.95548 -197.95548 -6.5838155e-10 4.0890089e-10 -1.9258146e-09 -4.58231e-10 -197.95548 0 987900 -197.95548 -197.95548 1.113356e-09 2.2367819e-10 1.1016591e-09 2.0147308e-09 -197.95548 0 988000 -197.95548 -197.95548 -2.8580076e-10 -9.0775425e-10 9.3077522e-10 -8.8042325e-10 -197.95548 0 988007 -197.95548 -197.95548 -1.1863096e-11 2.4189347e-10 -4.2153021e-11 -2.3532974e-10 -197.95548 0 Loop time of 42.9759 on 1 procs for 1381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.955446769 -197.955480216 -197.955480216 Force two-norm initial, final = 0.0771334 1.59378e-12 Force max component initial, final = 0.0603477 9.86388e-13 Final line search alpha, max atom move = 1 9.86388e-13 Iterations, force evaluations = 1381 2762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.426 | 40.426 | 40.426 | 0.0 | 94.07 Neigh | 0.15534 | 0.15534 | 0.15534 | 0.0 | 0.36 Comm | 0.64463 | 0.64463 | 0.64463 | 0.0 | 1.50 Output | 0.0006218 | 0.0006218 | 0.0006218 | 0.0 | 0.00 Modify | 0.0030015 | 0.0030015 | 0.0030015 | 0.0 | 0.01 Other | | 1.747 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988007 -197.95791 -197.95791 -0.87458591 3.2775743 -1.3029677 -4.5983643 -197.95791 0 988100 -197.95792 -197.95792 0.26383266 -0.16157047 0.42406221 0.52900626 -197.95792 0 988200 -197.95792 -197.95792 0.12419577 0.32820165 0.061306494 -0.016920818 -197.95792 0 988300 -197.95792 -197.95792 0.082122204 0.14573408 0.15012332 -0.04949078 -197.95792 0 988400 -197.95792 -197.95792 0.0030203943 -0.0082642025 0.062363333 -0.045037948 -197.95792 0 988500 -197.95792 -197.95792 -0.097768796 0.013999877 -0.094515281 -0.21279098 -197.95792 0 988600 -197.95792 -197.95792 0.009304952 0.0044804665 0.0044663481 0.018968041 -197.95792 0 988700 -197.95792 -197.95792 0.0021235117 0.0022938067 0.0031364071 0.00094032141 -197.95792 0 988800 -197.95792 -197.95792 0.0017115782 0.0023592058 0.0020532904 0.00072223852 -197.95792 0 988846 -197.95792 -197.95792 0.0029479684 0.0024030126 0.0034083847 0.003032508 -197.95792 0 Loop time of 25.8017 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.957909865 -197.95791694 -197.95791694 Force two-norm initial, final = 0.0242062 2.27819e-05 Force max component initial, final = 0.0187502 1.38979e-05 Final line search alpha, max atom move = 1 1.38979e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.356 | 24.356 | 24.356 | 0.0 | 94.40 Neigh | 0.0082414 | 0.0082414 | 0.0082414 | 0.0 | 0.03 Comm | 0.37186 | 0.37186 | 0.37186 | 0.0 | 1.44 Output | 0.01662 | 0.01662 | 0.01662 | 0.0 | 0.06 Modify | 0.0018466 | 0.0018466 | 0.0018466 | 0.0 | 0.01 Other | | 1.047 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 988846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988846 -197.96966 -197.96966 -5.0708178 14.875667 -7.5613096 -22.526811 -197.96966 0 988900 -197.96973 -197.96973 -0.34228857 0.89826042 -0.80076792 -1.1243582 -197.96973 0 989000 -197.96974 -197.96974 0.30108934 0.85526495 0.2446826 -0.19667954 -197.96974 0 989100 -197.96974 -197.96974 0.030765242 -0.23732486 0.03011376 0.29950683 -197.96974 0 989200 -197.96974 -197.96974 -0.060459339 -0.089932482 0.037517619 -0.12896315 -197.96974 0 989300 -197.96974 -197.96974 -0.18684272 -0.32141136 -0.29820953 0.059092727 -197.96974 0 989400 -197.96974 -197.96974 -0.0015546652 -0.039582206 -0.00098897661 0.035907187 -197.96974 0 989500 -197.96974 -197.96974 -0.0067598007 -0.0021210598 -0.0033229142 -0.014835428 -197.96974 0 989600 -197.96974 -197.96974 -0.00075828879 -0.0020767297 0.0017284996 -0.0019266363 -197.96974 0 989700 -197.96974 -197.96974 8.3746267e-06 1.14273e-05 2.4251049e-05 -1.0554469e-05 -197.96974 0 989800 -197.96974 -197.96974 -1.9268994e-08 -6.7175467e-08 -3.5951814e-08 4.5320299e-08 -197.96974 0 989900 -197.96974 -197.96974 -4.2474183e-10 4.052221e-11 9.8873995e-11 -1.4136217e-09 -197.96974 0 990000 -197.96974 -197.96974 -1.7554392e-10 -1.8927591e-10 -1.9136722e-10 -1.4598864e-10 -197.96974 0 990006 -197.96974 -197.96974 3.7229748e-11 3.7093977e-10 6.542339e-11 -3.2467391e-10 -197.96974 0 Loop time of 36.4149 on 1 procs for 1160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.969661128 -197.969738043 -197.969738043 Force two-norm initial, final = 0.11562 2.44214e-12 Force max component initial, final = 0.0918539 1.51233e-12 Final line search alpha, max atom move = 1 1.51233e-12 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.745 | 33.745 | 33.745 | 0.0 | 92.67 Neigh | 0.62899 | 0.62899 | 0.62899 | 0.0 | 1.73 Comm | 0.49686 | 0.49686 | 0.49686 | 0.0 | 1.36 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.059651 | 0.059651 | 0.059651 | 0.0 | 0.16 Other | | 1.484 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 990006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990006 -197.98999 -197.98999 -8.1680002 28.502563 -13.405244 -39.60132 -197.98999 0 990100 -197.99021 -197.99021 -0.91887507 -1.1945017 -1.1251626 -0.43696086 -197.99021 0 990200 -197.99022 -197.99022 -0.4548541 -0.57133398 -0.8092052 0.015976898 -197.99022 0 990300 -197.99022 -197.99022 0.29435127 0.50044524 0.51746917 -0.13486059 -197.99022 0 990400 -197.99022 -197.99022 -0.046130415 -0.054853198 -0.092529671 0.0089916248 -197.99022 0 990500 -197.99022 -197.99022 0.05541095 0.024379868 0.044318103 0.09753488 -197.99022 0 990600 -197.99022 -197.99022 -0.0062192401 -0.036652548 0.023402624 -0.0054077956 -197.99022 0 990700 -197.99022 -197.99022 -0.005958248 -0.010504312 -0.012839654 0.0054692224 -197.99022 0 990800 -197.99022 -197.99022 -0.011398769 -0.0072396699 -0.011224397 -0.015732241 -197.99022 0 990900 -197.99022 -197.99022 7.4228722e-05 -1.1917765e-05 4.181014e-06 0.00023042292 -197.99022 0 991000 -197.99022 -197.99022 -1.0728931e-07 9.1088798e-08 -5.4906615e-08 -3.5805012e-07 -197.99022 0 991100 -197.99022 -197.99022 -1.4143548e-08 -8.3929938e-07 9.5742264e-07 -1.6055391e-07 -197.99022 0 991200 -197.99022 -197.99022 -2.9765082e-10 2.7949877e-10 -6.4468559e-10 -5.2776564e-10 -197.99022 0 991203 -197.99022 -197.99022 3.2425284e-11 -2.229359e-09 -2.4286367e-10 2.5694985e-09 -197.99022 0 Loop time of 38.0771 on 1 procs for 1197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.989986892 -197.990216647 -197.990216647 Force two-norm initial, final = 0.208435 1.41408e-11 Force max component initial, final = 0.161468 1.04774e-11 Final line search alpha, max atom move = 1 1.04774e-11 Iterations, force evaluations = 1197 2393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.768 | 34.768 | 34.768 | 0.0 | 91.31 Neigh | 0.94209 | 0.94209 | 0.94209 | 0.0 | 2.47 Comm | 0.65074 | 0.65074 | 0.65074 | 0.0 | 1.71 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.023072 | 0.023072 | 0.023072 | 0.0 | 0.06 Other | | 1.693 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 120 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 : 991203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991203 -198.01777 -198.01777 -9.817934 39.79145 -17.484965 -51.760288 -198.01777 0 991300 -198.01816 -198.01816 0.44661344 -0.09547125 1.4565737 -0.021262171 -198.01816 0 991400 -198.01818 -198.01818 1.0164713 1.8745158 0.88526012 0.28963806 -198.01818 0 991500 -198.01818 -198.01818 -0.11056144 0.054278866 -0.11852625 -0.26743693 -198.01818 0 991600 -198.01818 -198.01818 -0.075167302 -0.069030254 -0.067502625 -0.088969028 -198.01818 0 991700 -198.01818 -198.01818 0.021452163 0.010159146 0.021520123 0.03267722 -198.01818 0 991800 -198.01818 -198.01818 0.00085935466 0.00011101087 -0.00071558105 0.0031826342 -198.01818 0 991900 -198.01818 -198.01818 0.0087958123 0.006420573 0.0075223492 0.012444515 -198.01818 0 992000 -198.01818 -198.01818 7.1026229e-05 0.00020876974 -5.9210809e-05 6.3519754e-05 -198.01818 0 992054 -198.01818 -198.01818 1.0539439e-08 1.3585742e-07 -6.3565055e-08 -4.0674048e-08 -198.01818 0 Loop time of 27.4725 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.017772398 -198.018184643 -198.018184643 Force two-norm initial, final = 0.278458 3.54263e-09 Force max component initial, final = 0.211026 9.4226e-10 Final line search alpha, max atom move = 1 9.4226e-10 Iterations, force evaluations = 851 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.584 | 24.584 | 24.584 | 0.0 | 89.48 Neigh | 1.378 | 1.378 | 1.378 | 0.0 | 5.02 Comm | 0.40624 | 0.40624 | 0.40624 | 0.0 | 1.48 Output | 0.016652 | 0.016652 | 0.016652 | 0.0 | 0.06 Modify | 0.0017977 | 0.0017977 | 0.0017977 | 0.0 | 0.01 Other | | 1.086 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992054 -198.05131 -198.05131 -12.388179 48.912098 -22.419107 -63.657529 -198.05131 0 992100 -198.05189 -198.05189 2.9115502 -1.8627223 4.7317581 5.8656146 -198.05189 0 992200 -198.05192 -198.05192 0.46364714 0.57048062 0.5376525 0.28280829 -198.05192 0 992300 -198.05192 -198.05192 0.028541269 -0.046619876 -0.025113233 0.15735692 -198.05192 0 992400 -198.05193 -198.05193 0.18617563 0.084776935 0.098057687 0.37569228 -198.05193 0 992500 -198.05193 -198.05193 0.26742786 0.27161162 0.27299479 0.25767716 -198.05193 0 992600 -198.05193 -198.05193 0.02034522 0.019662186 0.018991625 0.02238185 -198.05193 0 992700 -198.05193 -198.05193 -0.0085865512 0.094013118 -0.10599019 -0.013782577 -198.05193 0 992800 -198.05193 -198.05193 -0.0019457831 -0.0028874192 -0.0060662788 0.0031163488 -198.05193 0 992900 -198.05193 -198.05193 -0.005005918 -0.011933829 -0.00099167892 -0.0020922457 -198.05193 0 992935 -198.05193 -198.05193 0.0020529303 -0.0008618863 0.0020569608 0.0049637163 -198.05193 0 Loop time of 28.1932 on 1 procs for 881 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.051311975 -198.051925589 -198.051925589 Force two-norm initial, final = 0.343195 3.07556e-05 Force max component initial, final = 0.259506 2.02374e-05 Final line search alpha, max atom move = 1 2.02374e-05 Iterations, force evaluations = 881 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.383 | 25.383 | 25.383 | 0.0 | 90.03 Neigh | 0.949 | 0.949 | 0.949 | 0.0 | 3.37 Comm | 0.55648 | 0.55648 | 0.55648 | 0.0 | 1.97 Output | 0.020727 | 0.020727 | 0.020727 | 0.0 | 0.07 Modify | 0.022292 | 0.022292 | 0.022292 | 0.0 | 0.08 Other | | 1.262 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 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 : 992935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992935 -198.08831 -198.08831 -12.622227 55.25827 -26.311563 -66.813388 -198.08831 0 993000 -198.08901 -198.08901 -2.8345152 -5.2548662 -5.8550293 2.60635 -198.08901 0 993100 -198.08904 -198.08904 0.21137369 0.38614681 -0.079948431 0.32792269 -198.08904 0 993200 -198.08904 -198.08904 -0.1425365 -0.12598932 -0.13102504 -0.17059515 -198.08904 0 993300 -198.08904 -198.08904 -0.010956524 -0.205163 -0.18343863 0.35573205 -198.08904 0 993400 -198.08904 -198.08904 -0.026973478 -0.049019803 -0.084407226 0.052506595 -198.08904 0 993500 -198.08904 -198.08904 0.0023360993 0.019263751 0.010304686 -0.022560139 -198.08904 0 993600 -198.08904 -198.08904 0.00051941423 0.00028605005 0.0029184635 -0.0016462708 -198.08904 0 993630 -198.08904 -198.08904 -0.00024007859 0.0023835975 0.0024534988 -0.0055573321 -198.08904 0 Loop time of 22.7658 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.088307574 -198.089044439 -198.089044439 Force two-norm initial, final = 0.373094 3.314e-05 Force max component initial, final = 0.272337 2.26551e-05 Final line search alpha, max atom move = 1 2.26551e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.434 | 20.434 | 20.434 | 0.0 | 89.76 Neigh | 1.2072 | 1.2072 | 1.2072 | 0.0 | 5.30 Comm | 0.2918 | 0.2918 | 0.2918 | 0.0 | 1.28 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.01 Other | | 0.831 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 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 : 993630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993630 -198.12577 -198.12577 -12.379655 58.858162 -29.170487 -66.826639 -198.12577 0 993700 -198.12648 -198.12648 3.0045742 3.4189896 4.9410021 0.65373094 -198.12648 0 993800 -198.12651 -198.12651 1.9310164 2.6538817 2.6743834 0.46478427 -198.12651 0 993900 -198.12653 -198.12653 -3.0322998 -0.56185945 -2.3925379 -6.1425019 -198.12653 0 994000 -198.12653 -198.12653 -0.077660218 -0.065990258 -0.21454939 0.047558996 -198.12653 0 994100 -198.12653 -198.12653 -0.015103441 -0.0036145182 -0.017052519 -0.024643285 -198.12653 0 994200 -198.12653 -198.12653 -0.015556021 -0.031390512 -0.013270119 -0.0020074334 -198.12653 0 994300 -198.12653 -198.12653 0.018354656 0.015005256 0.019050327 0.021008387 -198.12653 0 994345 -198.12653 -198.12653 -0.017171594 -0.022069963 -0.0018197308 -0.027625088 -198.12653 0 Loop time of 25.6864 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.125768708 -198.126529823 -198.126529823 Force two-norm initial, final = 0.385625 0.000145142 Force max component initial, final = 0.272357 0.000112604 Final line search alpha, max atom move = 1 0.000112604 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.133 | 21.133 | 21.133 | 0.0 | 82.27 Neigh | 3.0694 | 3.0694 | 3.0694 | 0.0 | 11.95 Comm | 0.63447 | 0.63447 | 0.63447 | 0.0 | 2.47 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0015688 | 0.0015688 | 0.0015688 | 0.0 | 0.01 Other | | 0.8481 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 405 Dangerous builds = 352 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 994345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994345 -198.16019 -198.16019 -9.5049161 59.610026 -30.77848 -57.346294 -198.16019 0 994400 -198.16076 -198.16076 -1.1012434 -0.31672347 1.4366411 -4.4236477 -198.16076 0 994500 -198.16081 -198.16081 -0.51493677 -0.97832803 -1.5809142 1.0144319 -198.16081 0 994600 -198.16082 -198.16082 0.28870373 0.014975399 -0.43164085 1.2827766 -198.16082 0 994700 -198.16083 -198.16083 0.52151905 0.20328975 0.41015909 0.9511083 -198.16083 0 994800 -198.16083 -198.16083 0.19126415 0.08342787 0.085570992 0.40479358 -198.16083 0 994900 -198.16083 -198.16083 0.17949308 0.098667698 0.10464291 0.33516862 -198.16083 0 995000 -198.16083 -198.16083 0.13726809 0.086543714 0.092494124 0.23276642 -198.16083 0 995100 -198.16083 -198.16083 -0.010835802 0.00074785863 1.9401795e-05 -0.033274668 -198.16083 0 995200 -198.16083 -198.16083 0.09352735 0.12087798 0.1195299 0.040174169 -198.16083 0 995300 -198.16083 -198.16083 0.034300354 0.054374132 0.053241974 -0.0047150431 -198.16083 0 995400 -198.16083 -198.16083 0.010354539 0.0053400741 0.0056771564 0.020046388 -198.16083 0 995500 -198.16083 -198.16083 0.032268557 0.050573076 0.049547495 -0.0033149003 -198.16083 0 995600 -198.16083 -198.16083 0.035909539 0.054421263 0.053392011 -8.4658204e-05 -198.16083 0 995700 -198.16083 -198.16083 0.030907496 0.048316526 0.047341296 -0.0029353355 -198.16083 0 995800 -198.16083 -198.16083 -0.0092445007 -0.018039342 -0.017527969 0.0078338087 -198.16083 0 995900 -198.16083 -198.16083 -0.0077233416 -0.012817244 -0.01252815 0.0021753693 -198.16083 0 995916 -198.16083 -198.16083 -0.0080060133 -0.01337016 -0.013065193 0.0024173123 -198.16083 0 Loop time of 50.8227 on 1 procs for 1571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.160187842 -198.160825971 -198.160825971 Force two-norm initial, final = 0.362957 7.71482e-05 Force max component initial, final = 0.242918 5.44603e-05 Final line search alpha, max atom move = 1 5.44603e-05 Iterations, force evaluations = 1571 3142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.93 | 45.93 | 45.93 | 0.0 | 90.37 Neigh | 2.0867 | 2.0867 | 2.0867 | 0.0 | 4.11 Comm | 0.75163 | 0.75163 | 0.75163 | 0.0 | 1.48 Output | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.00 Modify | 0.0034723 | 0.0034723 | 0.0034723 | 0.0 | 0.01 Other | | 2.05 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 246 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995916 -198.18777 -198.18777 -10.042485 53.212664 -32.297864 -51.042254 -198.18777 0 996000 -198.18821 -198.18821 -0.17416459 0.33268395 0.40644159 -1.2616193 -198.18821 0 996100 -198.18822 -198.18822 -0.0044195549 -0.30608324 -0.31134217 0.60416674 -198.18822 0 996200 -198.18822 -198.18822 -0.067928958 -0.099083821 -0.099071456 -0.0056315984 -198.18822 0 996300 -198.18822 -198.18822 -0.028204995 -0.033731985 0.033213379 -0.08409638 -198.18822 0 996400 -198.18822 -198.18822 -0.18348584 -0.17220271 -0.16637042 -0.21188438 -198.18822 0 996500 -198.18822 -198.18822 -0.038688613 -0.034422416 -0.018435168 -0.063208254 -198.18822 0 996600 -198.18822 -198.18822 0.011883995 -0.045310401 0.15641226 -0.075449872 -198.18822 0 996700 -198.18822 -198.18822 -0.011468208 -0.0015643035 -0.017746624 -0.015093697 -198.18822 0 996800 -198.18822 -198.18822 0.0052596671 0.004915064 0.0092902822 0.0015736552 -198.18822 0 996875 -198.18822 -198.18822 0.0013448489 0.001388704 -0.00022295314 0.0028687958 -198.18822 0 Loop time of 30.8166 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.187767628 -198.188222894 -198.188222894 Force two-norm initial, final = 0.330377 1.3164e-05 Force max component initial, final = 0.216829 1.1691e-05 Final line search alpha, max atom move = 1 1.1691e-05 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.955 | 27.955 | 27.955 | 0.0 | 90.71 Neigh | 1.048 | 1.048 | 1.048 | 0.0 | 3.40 Comm | 0.33648 | 0.33648 | 0.33648 | 0.0 | 1.09 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0021241 | 0.0021241 | 0.0021241 | 0.0 | 0.01 Other | | 1.475 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 128 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 : 996875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996875 -198.20463 -198.20463 -5.2377875 45.542034 -31.454299 -29.801098 -198.20463 0 996900 -198.20479 -198.20479 -2.7210313 -4.0204066 -0.55721786 -3.5854695 -198.20479 0 997000 -198.20482 -198.20482 -0.90719175 -0.15261455 -1.3734036 -1.1955571 -198.20482 0 997100 -198.20483 -198.20483 0.3602886 0.48544715 0.457582 0.13783665 -198.20483 0 997200 -198.20483 -198.20483 -0.34966396 -0.26694681 -0.32605698 -0.45598809 -198.20483 0 997300 -198.20483 -198.20483 -0.17215663 -0.29804912 -0.30570075 0.087279969 -198.20483 0 997400 -198.20483 -198.20483 -0.10147591 -0.19662651 -0.19163937 0.083838147 -198.20483 0 997500 -198.20483 -198.20483 -0.085915286 -0.17507603 -0.17888246 0.096212641 -198.20483 0 997600 -198.20483 -198.20483 -0.016150291 -0.019408051 -0.019372716 -0.0096701065 -198.20483 0 997700 -198.20483 -198.20483 -0.10957466 -0.062911892 -0.064407596 -0.2014045 -198.20483 0 997800 -198.20483 -198.20483 -0.081411553 -0.055440477 -0.055293249 -0.13350093 -198.20483 0 997900 -198.20483 -198.20483 -0.01618146 0.0045825367 0.0038576502 -0.056984567 -198.20483 0 998000 -198.20483 -198.20483 -0.0038670306 -0.0077951128 0.0027119498 -0.0065179288 -198.20483 0 998100 -198.20483 -198.20483 0.00020241161 3.1796529e-05 -0.00042824766 0.001003686 -198.20483 0 998196 -198.20483 -198.20483 0.00011141219 0.00027414417 -0.00047166205 0.00053175446 -198.20483 0 Loop time of 41.9278 on 1 procs for 1321 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.204634813 -198.204829486 -198.204829486 Force two-norm initial, final = 0.257304 3.69858e-06 Force max component initial, final = 0.185557 2.16675e-06 Final line search alpha, max atom move = 1 2.16675e-06 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.538 | 38.538 | 38.538 | 0.0 | 91.91 Neigh | 1.0738 | 1.0738 | 1.0738 | 0.0 | 2.56 Comm | 0.64762 | 0.64762 | 0.64762 | 0.0 | 1.54 Output | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.00 Modify | 0.0031185 | 0.0031185 | 0.0031185 | 0.0 | 0.01 Other | | 1.665 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 108 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 : 998196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998196 -198.20764 -198.20764 -0.54936572 32.78496 -28.826178 -5.6068789 -198.20764 0 998200 -198.20767 -198.20767 -1.1187326 -1.0456344 0.2164856 -2.5270491 -198.20767 0 998300 -198.20769 -198.20769 -0.085725901 0.0021000258 0.016525361 -0.27580309 -198.20769 0 998400 -198.20769 -198.20769 -0.29929982 -0.16526404 -0.1421853 -0.59045012 -198.20769 0 998500 -198.20769 -198.20769 -0.027809487 -0.050907576 -0.049766498 0.017245612 -198.20769 0 998600 -198.20769 -198.20769 0.010590013 0.00010748793 0.0066850377 0.024977512 -198.20769 0 998700 -198.20769 -198.20769 -0.020945549 -0.016212422 -0.010070476 -0.036553748 -198.20769 0 998800 -198.20769 -198.20769 0.0067133552 -0.0078917712 0.019385783 0.0086460534 -198.20769 0 998900 -198.20769 -198.20769 -7.0692245e-05 0.0015323334 0.0012179706 -0.0029623808 -198.20769 0 998936 -198.20769 -198.20769 0.0043011424 0.0064678487 0.0031720318 0.0032635466 -198.20769 0 Loop time of 23.0738 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 = -198.207644099 -198.207691167 -198.207691167 Force two-norm initial, final = 0.179482 4.04838e-05 Force max component initial, final = 0.133573 2.63464e-05 Final line search alpha, max atom move = 1 2.63464e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.261 | 21.261 | 21.261 | 0.0 | 92.14 Neigh | 0.47062 | 0.47062 | 0.47062 | 0.0 | 2.04 Comm | 0.41695 | 0.41695 | 0.41695 | 0.0 | 1.81 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.01 Other | | 0.9237 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 998936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998936 -198.19492 -198.19492 3.494036 16.426561 -25.801159 19.856706 -198.19492 0 999000 -198.19501 -198.19501 -0.25479619 -0.077633157 -0.79053417 0.10377875 -198.19501 0 999100 -198.19502 -198.19502 -0.14182109 -0.40356009 -0.10887309 0.086969908 -198.19502 0 999200 -198.19502 -198.19502 0.15168649 0.12556012 0.042737093 0.28676226 -198.19502 0 999300 -198.19502 -198.19502 0.029272473 0.010758153 0.0503933 0.026665966 -198.19502 0 999400 -198.19502 -198.19502 -0.015480006 -0.030406328 -0.043149677 0.027115988 -198.19502 0 999500 -198.19502 -198.19502 -0.0068644161 -0.016629001 0.0028664908 -0.0068307378 -198.19502 0 999600 -198.19502 -198.19502 -0.0039142447 -0.0063801591 0.0031791511 -0.0085417262 -198.19502 0 999700 -198.19502 -198.19502 -0.00018835361 -0.00022127353 -0.00019492487 -0.00014886243 -198.19502 0 999800 -198.19502 -198.19502 -9.6329709e-08 -2.4015359e-07 -7.1134315e-08 2.2298782e-08 -198.19502 0 999900 -198.19502 -198.19502 5.7682031e-10 -1.7411757e-09 7.2029265e-10 2.751344e-09 -198.19502 0 1000000 -198.19502 -198.19502 1.809721e-09 7.1720831e-09 9.4488899e-10 -2.6878091e-09 -198.19502 0 1000014 -198.19502 -198.19502 1.644702e-10 -2.5335765e-10 4.3762481e-10 3.0914344e-10 -198.19502 0 Loop time of 33.3889 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.194921378 -198.195016031 -198.195016031 Force two-norm initial, final = 0.149805 5.67778e-12 Force max component initial, final = 0.105128 1.78345e-12 Final line search alpha, max atom move = 1 1.78345e-12 Iterations, force evaluations = 1078 2155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.139 | 31.139 | 31.139 | 0.0 | 93.26 Neigh | 0.40482 | 0.40482 | 0.40482 | 0.0 | 1.21 Comm | 0.40193 | 0.40193 | 0.40193 | 0.0 | 1.20 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.0023298 | 0.0023298 | 0.0023298 | 0.0 | 0.01 Other | | 1.44 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1000014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000014 -198.16627 -198.16627 10.711637 1.2140633 -21.264264 52.185111 -198.16627 0 1000100 -198.16669 -198.16669 -1.3746698 -0.86416406 -0.25195262 -3.0078926 -198.16669 0 1000200 -198.1667 -198.1667 -0.25072741 -0.32071695 -0.3300186 -0.1014467 -198.1667 0 1000300 -198.1667 -198.1667 -0.081629009 -0.055951245 -0.0088878335 -0.18004795 -198.1667 0 1000400 -198.1667 -198.1667 0.19316887 0.95074121 -0.60336324 0.23212865 -198.1667 0 1000500 -198.1667 -198.1667 0.027680645 0.026752146 0.024187412 0.032102377 -198.1667 0 1000600 -198.1667 -198.1667 2.116975e-05 -0.0012486317 0.0007350777 0.00057706321 -198.1667 0 1000641 -198.1667 -198.1667 -0.0033506282 -0.0041712955 -0.0020282771 -0.0038523121 -198.1667 0 Loop time of 20.3722 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.166267629 -198.166703075 -198.166703075 Force two-norm initial, final = 0.233452 2.46176e-05 Force max component initial, final = 0.212638 1.69985e-05 Final line search alpha, max atom move = 1 1.69985e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.228 | 18.228 | 18.228 | 0.0 | 89.47 Neigh | 1.136 | 1.136 | 1.136 | 0.0 | 5.58 Comm | 0.28272 | 0.28272 | 0.28272 | 0.0 | 1.39 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.021677 | 0.021677 | 0.021677 | 0.0 | 0.11 Other | | 0.704 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 126 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 : 1000641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000641 -198.12331 -198.12331 14.547443 -16.613867 -16.982067 77.238261 -198.12331 0 1000700 -198.1242 -198.1242 0.90874503 -0.35368149 0.94759755 2.132319 -198.1242 0 1000800 -198.12426 -198.12426 -0.35502246 -1.3644127 -0.75650256 1.0558479 -198.12426 0 1000900 -198.12427 -198.12427 -0.52417296 -0.58680111 -0.14771327 -0.8380045 -198.12427 0 1001000 -198.12427 -198.12427 -0.034353277 -0.019765396 -0.035395464 -0.047898972 -198.12427 0 1001100 -198.12427 -198.12427 0.12334951 0.07558345 0.05761578 0.2368493 -198.12427 0 1001200 -198.12427 -198.12427 0.049324936 0.057419229 0.08536439 0.0051911872 -198.12427 0 1001300 -198.12427 -198.12427 0.034024348 0.035885351 0.032547764 0.033639929 -198.12427 0 1001400 -198.12427 -198.12427 0.0054882539 0.023020797 -0.0063856304 -0.0001704047 -198.12427 0 1001500 -198.12427 -198.12427 0.00039870129 -0.0056898667 0.0064052568 0.00048071371 -198.12427 0 1001600 -198.12427 -198.12427 7.3708758e-06 0.00012502276 0.00036638559 -0.00046929572 -198.12427 0 1001618 -198.12427 -198.12427 -5.4771426e-05 -0.00013930873 -2.7108864e-06 -2.2294657e-05 -198.12427 0 Loop time of 31.3091 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.123311027 -198.124267987 -198.124267987 Force two-norm initial, final = 0.335211 5.82077e-07 Force max component initial, final = 0.314751 5.67845e-07 Final line search alpha, max atom move = 1 5.67845e-07 Iterations, force evaluations = 977 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.494 | 28.494 | 28.494 | 0.0 | 91.01 Neigh | 1.1715 | 1.1715 | 1.1715 | 0.0 | 3.74 Comm | 0.52249 | 0.52249 | 0.52249 | 0.0 | 1.67 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.0022593 | 0.0022593 | 0.0022593 | 0.0 | 0.01 Other | | 1.119 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 150 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 : 1001618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001618 -198.0693 -198.0693 18.921947 -31.77689 -10.95538 99.49811 -198.0693 0 1001700 -198.07075 -198.07075 -1.9850247 -1.8003116 -0.29925094 -3.8555116 -198.07075 0 1001800 -198.0708 -198.0708 0.28721037 1.4923072 0.29841117 -0.92908724 -198.0708 0 1001900 -198.07081 -198.07081 -0.085583828 0.13306001 -0.20031278 -0.18949871 -198.07081 0 1002000 -198.07082 -198.07082 -0.13598516 -0.004946339 -0.0043436408 -0.39866551 -198.07082 0 1002100 -198.07082 -198.07082 0.30926744 0.51770899 0.063555943 0.3465374 -198.07082 0 1002200 -198.07082 -198.07082 -0.184476 -0.014532966 0.12794596 -0.666841 -198.07082 0 1002300 -198.07082 -198.07082 -0.19726021 -0.051571188 -0.069617077 -0.47059238 -198.07082 0 1002400 -198.07082 -198.07082 -0.1735651 -0.042749264 -0.074328437 -0.40361759 -198.07082 0 1002500 -198.07082 -198.07082 -0.21257203 -0.09619119 -0.080534049 -0.46099086 -198.07082 0 1002600 -198.07082 -198.07082 -0.15647379 -0.070584868 -0.072739396 -0.3260971 -198.07082 0 1002700 -198.07082 -198.07082 -0.10564144 -0.045400489 -0.047427464 -0.22409636 -198.07082 0 1002800 -198.07082 -198.07082 -0.16096392 -0.076905371 -0.073131606 -0.33285479 -198.07082 0 1002900 -198.07082 -198.07082 -0.089720687 -0.04453432 -0.045180631 -0.17944711 -198.07082 0 1003000 -198.07082 -198.07082 -0.080579458 -0.041695828 -0.040366567 -0.15967598 -198.07082 0 1003100 -198.07082 -198.07082 0.055048502 0.076182219 0.082473531 0.0064897561 -198.07082 0 1003200 -198.07082 -198.07082 -0.03567461 -0.064467289 -0.069523226 0.026966684 -198.07082 0 1003238 -198.07082 -198.07082 -0.0010360836 -0.0025853238 -0.0026081632 0.0020852364 -198.07082 0 Loop time of 51.7649 on 1 procs for 1620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.069301998 -198.070820133 -198.070820133 Force two-norm initial, final = 0.435396 2.30289e-05 Force max component initial, final = 0.40552 1.06306e-05 Final line search alpha, max atom move = 1 1.06306e-05 Iterations, force evaluations = 1620 3240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.666 | 46.666 | 46.666 | 0.0 | 90.15 Neigh | 1.9302 | 1.9302 | 1.9302 | 0.0 | 3.73 Comm | 1.0119 | 1.0119 | 1.0119 | 0.0 | 1.95 Output | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.00 Modify | 0.044233 | 0.044233 | 0.044233 | 0.0 | 0.09 Other | | 2.112 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 209 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003238 -198.00818 -198.00818 21.298963 -44.796108 -8.2338515 116.92685 -198.00818 0 1003300 -198.01008 -198.01008 1.1173261 -0.88946863 3.5559299 0.68551717 -198.01008 0 1003400 -198.01015 -198.01015 -2.6737536 -2.4116513 -2.8199367 -2.7896728 -198.01015 0 1003500 -198.01016 -198.01016 -0.36467896 -0.38709758 0.24537232 -0.95231161 -198.01016 0 1003600 -198.01017 -198.01017 0.082900938 0.11857072 0.19464948 -0.064517389 -198.01017 0 1003700 -198.01017 -198.01017 0.1517852 0.26732549 0.26050261 -0.072472501 -198.01017 0 1003800 -198.01017 -198.01017 0.093118613 0.17057788 0.17321198 -0.064434016 -198.01017 0 1003900 -198.01017 -198.01017 0.088403835 0.17201313 0.16985554 -0.076657156 -198.01017 0 1004000 -198.01017 -198.01017 0.11658316 0.22649122 0.28568178 -0.16242354 -198.01017 0 1004100 -198.01017 -198.01017 0.11300789 0.04097286 0.059949455 0.23810135 -198.01017 0 1004200 -198.01017 -198.01017 -0.073968704 -0.053793073 -0.038103031 -0.13001001 -198.01017 0 1004300 -198.01017 -198.01017 -0.01022206 -0.0050000372 -0.0048616672 -0.020804476 -198.01017 0 1004400 -198.01017 -198.01017 0.021538364 0.035402895 0.038479331 -0.0092671337 -198.01017 0 1004500 -198.01017 -198.01017 0.012667118 0.029601518 0.030968725 -0.02256889 -198.01017 0 1004600 -198.01017 -198.01017 0.025427529 0.035491184 0.038542989 0.0022484158 -198.01017 0 1004700 -198.01017 -198.01017 0.0030680594 0.0042646394 0.0038398429 0.0010996957 -198.01017 0 1004780 -198.01017 -198.01017 -0.00086810035 -0.0010137255 -0.0010143024 -0.00057627305 -198.01017 0 Loop time of 49.2988 on 1 procs for 1542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.008181958 -198.010167716 -198.010167716 Force two-norm initial, final = 0.519534 8.04881e-06 Force max component initial, final = 0.476599 4.13495e-06 Final line search alpha, max atom move = 0.5 2.06748e-06 Iterations, force evaluations = 1542 3084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.023 | 45.023 | 45.023 | 0.0 | 91.33 Neigh | 1.6151 | 1.6151 | 1.6151 | 0.0 | 3.28 Comm | 0.63497 | 0.63497 | 0.63497 | 0.0 | 1.29 Output | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.00 Modify | 0.044237 | 0.044237 | 0.044237 | 0.0 | 0.09 Other | | 1.981 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 204 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 : 1004780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004780 -197.94421 -197.94421 21.716513 -52.311385 -5.3251685 122.78609 -197.94421 0 1004800 -197.94603 -197.94603 -0.75876691 -2.2533276 -1.8752015 1.8522284 -197.94603 0 1004900 -197.94629 -197.94629 -0.07371781 -0.85077819 -0.80894758 1.4385723 -197.94629 0 1005000 -197.94636 -197.94636 2.308007 1.0881221 1.838142 3.9977569 -197.94636 0 1005100 -197.94637 -197.94637 -0.3143798 -0.35156894 -0.69063186 0.099061385 -197.94637 0 1005200 -197.94637 -197.94637 0.1016272 0.18766093 0.18631602 -0.069095339 -197.94637 0 1005300 -197.94637 -197.94637 0.084519391 0.11264846 0.1310896 0.0098201139 -197.94637 0 1005400 -197.94637 -197.94637 -0.26306363 -0.27090418 -0.13608113 -0.38220556 -197.94637 0 1005500 -197.94637 -197.94637 0.19538626 0.23267109 0.29805668 0.055430997 -197.94637 0 1005600 -197.94637 -197.94637 0.060451312 0.099114042 0.21830528 -0.13606538 -197.94637 0 1005700 -197.94637 -197.94637 -0.14194855 -0.24574648 -0.027755153 -0.15234402 -197.94637 0 1005800 -197.94637 -197.94637 0.06757279 0.18299337 0.1363306 -0.11660561 -197.94637 0 1005900 -197.94637 -197.94637 0.03176 -0.054628795 0.044496956 0.10541184 -197.94637 0 1006000 -197.94637 -197.94637 -0.0093862202 -0.0058687698 -0.0098420317 -0.012447859 -197.94637 0 1006100 -197.94637 -197.94637 0.001099595 0.0019837887 0.00077627881 0.00053871744 -197.94637 0 1006200 -197.94637 -197.94637 -3.7744849e-05 -5.1611229e-05 -3.5973138e-06 -5.8026004e-05 -197.94637 0 1006300 -197.94637 -197.94637 1.2483453e-05 -6.4358858e-06 1.3946813e-05 2.9939431e-05 -197.94637 0 1006400 -197.94637 -197.94637 -2.9335915e-06 6.4405457e-06 -6.4326143e-06 -8.8087061e-06 -197.94637 0 1006500 -197.94637 -197.94637 -7.5941083e-07 -3.4684251e-07 -3.0154105e-06 1.0840205e-06 -197.94637 0 1006509 -197.94637 -197.94637 2.5059977e-07 5.6779751e-07 1.3200054e-07 5.2001251e-08 -197.94637 0 Loop time of 56.1204 on 1 procs for 1729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.944205056 -197.946367691 -197.946367691 Force two-norm initial, final = 0.55304 2.76666e-09 Force max component initial, final = 0.500573 2.31586e-09 Final line search alpha, max atom move = 1 2.31586e-09 Iterations, force evaluations = 1729 3457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.664 | 50.664 | 50.664 | 0.0 | 90.28 Neigh | 2.4489 | 2.4489 | 2.4489 | 0.0 | 4.36 Comm | 0.72016 | 0.72016 | 0.72016 | 0.0 | 1.28 Output | 0.021135 | 0.021135 | 0.021135 | 0.0 | 0.04 Modify | 0.0037441 | 0.0037441 | 0.0037441 | 0.0 | 0.01 Other | | 2.262 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 308 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006509 -197.88088 -197.88088 20.930083 -55.77155 -3.2833623 121.84516 -197.88088 0 1006600 -197.88292 -197.88292 -1.8217924 1.7116125 -6.6137622 -0.56322737 -197.88292 0 1006700 -197.88297 -197.88297 1.9674126 1.9814168 2.945063 0.97575803 -197.88297 0 1006800 -197.88299 -197.88299 0.50064592 0.048590075 0.35743713 1.0959105 -197.88299 0 1006900 -197.88299 -197.88299 -0.038027863 0.43959391 -1.148308 0.59463054 -197.88299 0 1007000 -197.883 -197.883 -0.17512914 -0.45793484 -0.20006221 0.13260963 -197.883 0 1007100 -197.883 -197.883 -0.1262784 -0.19710574 -0.22346139 0.041731926 -197.883 0 1007200 -197.883 -197.883 -0.10397971 -0.17914599 -0.17359789 0.040804748 -197.883 0 1007300 -197.883 -197.883 -0.029036343 0.0096089271 0.048372523 -0.14509048 -197.883 0 1007400 -197.883 -197.883 -0.020072763 -0.050973975 -0.083017245 0.073772931 -197.883 0 1007500 -197.883 -197.883 0.064658605 0.054291236 0.055967951 0.083716629 -197.883 0 1007600 -197.883 -197.883 0.017816929 0.0077876841 0.023108528 0.022554575 -197.883 0 1007700 -197.883 -197.883 -0.015604237 -0.025624724 -0.02700143 0.0058134434 -197.883 0 1007800 -197.883 -197.883 -0.0049818164 -0.0072065314 -0.0077370957 -1.8220405e-06 -197.883 0 1007900 -197.883 -197.883 -0.018668005 -0.033379196 -0.026549001 0.0039241812 -197.883 0 1008000 -197.883 -197.883 0.0004668622 0.0017206974 0.0002844147 -0.00060452556 -197.883 0 1008100 -197.883 -197.883 0.00061018028 0.00045918362 0.0014696758 -9.831858e-05 -197.883 0 1008200 -197.883 -197.883 0.0037994139 0.0069933669 0.007013438 -0.0026085632 -197.883 0 1008300 -197.883 -197.883 0.0015329928 0.00060203567 0.0031520816 0.00084486114 -197.883 0 1008303 -197.883 -197.883 8.447417e-06 1.6429216e-05 -2.5330449e-05 3.4243484e-05 -197.883 0 Loop time of 57.7525 on 1 procs for 1794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.880881614 -197.882997411 -197.882997411 Force two-norm initial, final = 0.554951 9.86456e-07 Force max component initial, final = 0.496817 2.64734e-07 Final line search alpha, max atom move = 0.5 1.32367e-07 Iterations, force evaluations = 1794 3587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.473 | 52.473 | 52.473 | 0.0 | 90.86 Neigh | 2.2488 | 2.2488 | 2.2488 | 0.0 | 3.89 Comm | 0.68507 | 0.68507 | 0.68507 | 0.0 | 1.19 Output | 0.021152 | 0.021152 | 0.021152 | 0.0 | 0.04 Modify | 0.0038581 | 0.0038581 | 0.0038581 | 0.0 | 0.01 Other | | 2.321 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 288 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008303 -197.85718 -197.85718 9.2554811 -1.584711 -20.031108 49.382262 -197.85718 0 1008400 -197.85749 -197.85749 1.7275439 2.7889263 2.8616119 -0.46790644 -197.85749 0 1008500 -197.85751 -197.85751 1.7446644 2.4348509 2.4267917 0.37235065 -197.85751 0 1008600 -197.85751 -197.85751 1.4129808 1.859567 1.9637271 0.41564847 -197.85751 0 1008700 -197.85752 -197.85752 -0.12503217 -0.057823417 -0.065925008 -0.25134807 -197.85752 0 1008800 -197.85752 -197.85752 -0.21094904 -0.13008022 -0.12555433 -0.37721258 -197.85752 0 1008900 -197.85752 -197.85752 -0.10066299 -0.06559804 -0.06655456 -0.16983637 -197.85752 0 1009000 -197.85752 -197.85752 -0.084275148 -0.060991231 -0.065022729 -0.12681148 -197.85752 0 1009100 -197.85752 -197.85752 0.027451154 0.0044555579 0.015302429 0.062595474 -197.85752 0 1009200 -197.85752 -197.85752 -0.007414616 -0.011414401 -0.0070551946 -0.003774252 -197.85752 0 1009300 -197.85752 -197.85752 -0.0043018966 0.014057782 -0.0065050682 -0.020458403 -197.85752 0 1009378 -197.85752 -197.85752 6.1423153e-05 5.6144917e-05 7.1176715e-05 5.6947826e-05 -197.85752 0 Loop time of 36.7298 on 1 procs for 1075 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.857177785 -197.857516386 -197.857516386 Force two-norm initial, final = 0.220754 2.05449e-06 Force max component initial, final = 0.201395 4.7512e-07 Final line search alpha, max atom move = 0.5 2.3756e-07 Iterations, force evaluations = 1075 2149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.487 | 31.487 | 31.487 | 0.0 | 85.73 Neigh | 3.0966 | 3.0966 | 3.0966 | 0.0 | 8.43 Comm | 0.71432 | 0.71432 | 0.71432 | 0.0 | 1.94 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0023313 | 0.0023313 | 0.0023313 | 0.0 | 0.01 Other | | 1.429 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 372 Dangerous builds = 316 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009378 -197.7936 -197.7936 20.423651 -54.692725 -4.5364816 120.50016 -197.7936 0 1009400 -197.79535 -197.79535 -4.0551214 -8.5424896 -11.845631 8.2227559 -197.79535 0 1009500 -197.79556 -197.79556 3.544528 3.1451559 1.5085625 5.9798655 -197.79556 0 1009600 -197.79559 -197.79559 -0.94489993 -1.5379043 -0.30453339 -0.99226208 -197.79559 0 1009700 -197.7956 -197.7956 -0.077506374 0.12851569 -0.32381559 -0.037219221 -197.7956 0 1009800 -197.7956 -197.7956 0.093921873 0.022407221 0.026997033 0.23236137 -197.7956 0 1009900 -197.7956 -197.7956 0.11764144 0.050925122 0.06124077 0.24075842 -197.7956 0 1010000 -197.7956 -197.7956 0.098057683 0.052361317 0.050852012 0.19095972 -197.7956 0 1010100 -197.7956 -197.7956 -0.013925595 0.0065764673 -0.011398562 -0.03695469 -197.7956 0 1010200 -197.7956 -197.7956 -0.022774514 -0.020938773 -0.019430353 -0.027954416 -197.7956 0 1010300 -197.7956 -197.7956 0.014785341 0.016994505 0.01975683 0.007604688 -197.7956 0 1010400 -197.7956 -197.7956 -0.024095127 -0.035955178 -0.015237734 -0.021092467 -197.7956 0 1010481 -197.7956 -197.7956 -2.3680529e-06 1.3336305e-05 -3.7435472e-05 1.6995009e-05 -197.7956 0 Loop time of 36.3627 on 1 procs for 1103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.793602916 -197.795597541 -197.795597541 Force two-norm initial, final = 0.548224 5.26711e-06 Force max component initial, final = 0.491481 1.52127e-06 Final line search alpha, max atom move = 0.5 7.60635e-07 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.586 | 32.586 | 32.586 | 0.0 | 89.61 Neigh | 1.8782 | 1.8782 | 1.8782 | 0.0 | 5.17 Comm | 0.59837 | 0.59837 | 0.59837 | 0.0 | 1.65 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.00 Modify | 0.0024354 | 0.0024354 | 0.0024354 | 0.0 | 0.01 Other | | 1.297 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 244 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1010481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010481 -197.73868 -197.73868 19.241627 -49.868884 -1.9396357 109.5334 -197.73868 0 1010500 -197.74002 -197.74002 -20.574911 -25.549008 -20.965759 -15.209965 -197.74002 0 1010600 -197.74025 -197.74025 -0.37833064 1.6932671 0.19906744 -3.0273265 -197.74025 0 1010700 -197.74027 -197.74027 -0.69118534 -0.27765245 -2.2278052 0.43190159 -197.74027 0 1010800 -197.74027 -197.74027 -0.060602331 -0.080083337 -0.046422504 -0.055301152 -197.74027 0 1010900 -197.74027 -197.74027 -0.0040170114 0.014334134 0.013727814 -0.040112983 -197.74027 0 1011000 -197.74027 -197.74027 0.0087589611 0.022489912 0.0031390311 0.00064794018 -197.74027 0 1011100 -197.74027 -197.74027 0.0053054887 -0.0017448195 -0.0063626294 0.024023915 -197.74027 0 1011200 -197.74027 -197.74027 0.0016388222 0.0044955945 0.0025673702 -0.002146498 -197.74027 0 1011300 -197.74027 -197.74027 1.5054945e-08 -5.7622299e-06 6.4336676e-06 -6.2627285e-07 -197.74027 0 1011327 -197.74027 -197.74027 1.2050573e-07 -7.5781275e-08 3.6156717e-08 4.0114176e-07 -197.74027 0 Loop time of 27.537 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.73867639 -197.74027489 -197.74027489 Force two-norm initial, final = 0.498238 1.72246e-08 Force max component initial, final = 0.446846 4.87983e-09 Final line search alpha, max atom move = 1 4.87983e-09 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.341 | 24.341 | 24.341 | 0.0 | 88.40 Neigh | 1.2342 | 1.2342 | 1.2342 | 0.0 | 4.48 Comm | 0.60302 | 0.60302 | 0.60302 | 0.0 | 2.19 Output | 0.020763 | 0.020763 | 0.020763 | 0.0 | 0.08 Modify | 0.042542 | 0.042542 | 0.042542 | 0.0 | 0.15 Other | | 1.295 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 145 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 : 1011327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011327 -197.69231 -197.69231 15.809675 -44.07176 -0.92330062 92.424086 -197.69231 0 1011400 -197.6934 -197.6934 6.8956458 7.9125976 2.1654553 10.608884 -197.6934 0 1011500 -197.69344 -197.69344 3.7276693 2.9468498 2.3110696 5.9250884 -197.69344 0 1011600 -197.69344 -197.69344 0.011236126 0.80244919 0.13296284 -0.90170365 -197.69344 0 1011700 -197.69344 -197.69344 0.018294535 -0.022491549 0.13433623 -0.056961081 -197.69344 0 1011800 -197.69344 -197.69344 -0.21345483 -0.19711692 -0.13018995 -0.31305762 -197.69344 0 1011900 -197.69344 -197.69344 0.0004790253 0.0018473438 -0.0044087227 0.0039984549 -197.69344 0 1012000 -197.69344 -197.69344 0.025263846 0.02688134 0.057909 -0.0089988029 -197.69344 0 1012100 -197.69344 -197.69344 0.0018867871 0.00045253174 0.000322982 0.0048848477 -197.69344 0 1012186 -197.69344 -197.69344 0.00071547928 0.0028205073 0.0015245808 -0.0021986503 -197.69344 0 Loop time of 28.6516 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.692306032 -197.693444808 -197.693444808 Force two-norm initial, final = 0.423846 1.93682e-05 Force max component initial, final = 0.377125 1.1513e-05 Final line search alpha, max atom move = 1 1.1513e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.374 | 25.374 | 25.374 | 0.0 | 88.56 Neigh | 1.9872 | 1.9872 | 1.9872 | 0.0 | 6.94 Comm | 0.46135 | 0.46135 | 0.46135 | 0.0 | 1.61 Output | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.00 Modify | 0.022194 | 0.022194 | 0.022194 | 0.0 | 0.08 Other | | 0.8064 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 230 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1012186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012186 -197.65585 -197.65585 13.069145 -34.17972 -0.44594033 73.833095 -197.65585 0 1012200 -197.65641 -197.65641 -13.623852 -23.260686 -9.0429673 -8.5679046 -197.65641 0 1012300 -197.65653 -197.65653 -2.2150471 -2.8902791 -1.4337225 -2.3211398 -197.65653 0 1012400 -197.65655 -197.65655 2.5277248 4.0962869 3.1462952 0.34059226 -197.65655 0 1012500 -197.65656 -197.65656 -0.065468967 -0.040240027 -0.24302535 0.086858481 -197.65656 0 1012600 -197.65656 -197.65656 0.015089569 0.019835792 0.016940145 0.0084927694 -197.65656 0 1012700 -197.65656 -197.65656 -0.067309284 -0.057436273 -0.059227539 -0.08526404 -197.65656 0 1012800 -197.65656 -197.65656 0.098503268 0.12683169 0.11650142 0.052176688 -197.65656 0 1012900 -197.65656 -197.65656 0.00062924652 0.0042624301 0.0035952357 -0.0059699262 -197.65656 0 1013000 -197.65656 -197.65656 -6.4461106e-05 4.377276e-06 0.00076725183 -0.00096501243 -197.65656 0 1013100 -197.65656 -197.65656 -5.0969508e-05 2.083958e-05 -5.5462567e-06 -0.00016820185 -197.65656 0 1013200 -197.65656 -197.65656 -8.2874233e-05 -4.9414735e-05 -6.8613112e-05 -0.00013059485 -197.65656 0 1013300 -197.65656 -197.65656 7.4792796e-05 7.961323e-05 9.7318202e-05 4.7446955e-05 -197.65656 0 1013305 -197.65656 -197.65656 -4.7914383e-05 -1.2559865e-05 -8.5258218e-05 -4.5925067e-05 -197.65656 0 Loop time of 37.1112 on 1 procs for 1119 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.655847851 -197.656556786 -197.656556786 Force two-norm initial, final = 0.336757 4.00246e-07 Force max component initial, final = 0.30132 3.47978e-07 Final line search alpha, max atom move = 1 3.47978e-07 Iterations, force evaluations = 1119 2237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.455 | 32.455 | 32.455 | 0.0 | 87.45 Neigh | 1.7339 | 1.7339 | 1.7339 | 0.0 | 4.67 Comm | 0.87694 | 0.87694 | 0.87694 | 0.0 | 2.36 Output | 0.00049639 | 0.00049639 | 0.00049639 | 0.0 | 0.00 Modify | 0.0024631 | 0.0024631 | 0.0024631 | 0.0 | 0.01 Other | | 2.043 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 230 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1013305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013305 -197.63025 -197.63025 8.4232845 -24.20056 -1.8454479 51.315862 -197.63025 0 1013400 -197.63059 -197.63059 -0.95171902 1.2207361 0.98922754 -5.0651206 -197.63059 0 1013500 -197.6306 -197.6306 -1.1571474 -0.71252402 -0.7464565 -2.0124617 -197.6306 0 1013600 -197.6306 -197.6306 0.043959171 0.017562785 0.015797635 0.098517094 -197.6306 0 1013700 -197.6306 -197.6306 0.11505108 0.12492371 0.11197066 0.10825888 -197.6306 0 1013800 -197.6306 -197.6306 0.059320011 -0.18128503 0.050679736 0.30856533 -197.6306 0 1013900 -197.6306 -197.6306 0.0066540855 0.00029865668 -0.0018485301 0.02151213 -197.6306 0 1014000 -197.6306 -197.6306 -5.942385e-05 -5.3658793e-05 -6.6697736e-05 -5.7915019e-05 -197.6306 0 1014100 -197.6306 -197.6306 3.4201063e-06 4.801455e-06 5.6188812e-06 -1.600172e-07 -197.6306 0 1014200 -197.6306 -197.6306 -2.6139628e-08 1.4597684e-07 2.1620952e-07 -4.4060525e-07 -197.6306 0 1014300 -197.6306 -197.6306 -1.0672572e-07 -1.4069771e-07 -3.1999007e-09 -1.7627956e-07 -197.6306 0 1014400 -197.6306 -197.6306 -1.9057863e-08 2.8200732e-08 -3.9142748e-08 -4.6231574e-08 -197.6306 0 1014500 -197.6306 -197.6306 -6.3833596e-09 -1.7250857e-08 -8.7383765e-10 -1.0253844e-09 -197.6306 0 1014600 -197.6306 -197.6306 -2.4873223e-09 -8.3365216e-09 -9.1141698e-11 9.6569643e-10 -197.6306 0 1014602 -197.6306 -197.6306 -2.5806699e-10 -2.4764751e-10 2.1866775e-10 -7.4522121e-10 -197.6306 0 Loop time of 41.6461 on 1 procs for 1297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.63024525 -197.630597309 -197.630597309 Force two-norm initial, final = 0.235022 6.35534e-12 Force max component initial, final = 0.209455 3.04157e-12 Final line search alpha, max atom move = 1 3.04157e-12 Iterations, force evaluations = 1297 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.287 | 38.287 | 38.287 | 0.0 | 91.93 Neigh | 1.2343 | 1.2343 | 1.2343 | 0.0 | 2.96 Comm | 0.58818 | 0.58818 | 0.58818 | 0.0 | 1.41 Output | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.00 Modify | 0.0028903 | 0.0028903 | 0.0028903 | 0.0 | 0.01 Other | | 1.533 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 157 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 : 1014602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014602 -197.61618 -197.61618 5.4912504 -13.092135 0.78328687 28.782599 -197.61618 0 1014700 -197.61629 -197.61629 -0.40659632 -0.71627765 0.53430597 -1.0378173 -197.61629 0 1014800 -197.6163 -197.6163 0.0083006786 -0.011992238 -0.017007876 0.05390215 -197.6163 0 1014900 -197.6163 -197.6163 -0.0034986081 -0.0079780689 -0.0078035428 0.0052857873 -197.6163 0 1015000 -197.6163 -197.6163 -0.041875656 -0.038619926 -0.039020321 -0.047986722 -197.6163 0 1015100 -197.6163 -197.6163 0.03379022 0.054015806 0.052456878 -0.0051020237 -197.6163 0 1015200 -197.6163 -197.6163 0.009507922 0.017415282 0.016677507 -0.0055690231 -197.6163 0 1015300 -197.6163 -197.6163 -2.8011389e-05 -0.00011246167 -0.00011165776 0.00014008526 -197.6163 0 1015400 -197.6163 -197.6163 -1.2720353e-08 2.3824542e-08 -1.1552709e-08 -5.0432894e-08 -197.6163 0 1015500 -197.6163 -197.6163 2.0105689e-09 3.7092144e-08 -3.7190823e-08 6.1303859e-09 -197.6163 0 1015577 -197.6163 -197.6163 3.5009343e-09 3.4528833e-09 7.7050935e-09 -6.5517398e-10 -197.6163 0 Loop time of 30.9128 on 1 procs for 975 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.616184662 -197.616296195 -197.616296195 Force two-norm initial, final = 0.131031 3.65883e-11 Force max component initial, final = 0.117493 3.1454e-11 Final line search alpha, max atom move = 1 3.1454e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.633 | 28.633 | 28.633 | 0.0 | 92.62 Neigh | 0.51375 | 0.51375 | 0.51375 | 0.0 | 1.66 Comm | 0.62851 | 0.62851 | 0.62851 | 0.0 | 2.03 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0021315 | 0.0021315 | 0.0021315 | 0.0 | 0.01 Other | | 1.135 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 68 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015577 -197.61387 -197.61387 1.2825504 -1.9660884 0.38759043 5.4261492 -197.61387 0 1015600 -197.61388 -197.61388 0.87093647 -0.34329245 1.3577449 1.598357 -197.61388 0 1015700 -197.61388 -197.61388 0.15728658 0.15895216 0.12308793 0.18981966 -197.61388 0 1015800 -197.61388 -197.61388 -0.025004276 -0.00874984 -0.0069349791 -0.059328009 -197.61388 0 1015900 -197.61388 -197.61388 0.076426854 0.010372501 0.048507167 0.17040089 -197.61388 0 1016000 -197.61388 -197.61388 0.0075752891 0.01453331 0.01549082 -0.0072982626 -197.61388 0 1016100 -197.61388 -197.61388 -0.043571546 -0.087457512 -0.061025513 0.017768388 -197.61388 0 1016200 -197.61388 -197.61388 -0.0033868967 -0.0029116236 -0.0087727468 0.0015236802 -197.61388 0 1016231 -197.61388 -197.61388 0.0011943965 -0.0058525486 -0.0066001328 0.016035871 -197.61388 0 Loop time of 20.4526 on 1 procs for 654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.613866868 -197.613876432 -197.613876432 Force two-norm initial, final = 0.0244692 7.73978e-05 Force max component initial, final = 0.0221514 6.54637e-05 Final line search alpha, max atom move = 1 6.54637e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.283 | 19.283 | 19.283 | 0.0 | 94.28 Neigh | 0.13218 | 0.13218 | 0.13218 | 0.0 | 0.65 Comm | 0.2084 | 0.2084 | 0.2084 | 0.0 | 1.02 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.00 Modify | 0.0014215 | 0.0014215 | 0.0014215 | 0.0 | 0.01 Other | | 0.8275 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016231 -197.62332 -197.62332 -3.8976728 8.0102606 -0.34497793 -19.358301 -197.62332 0 1016300 -197.62337 -197.62337 -0.22107763 -0.20832622 0.46143784 -0.9163445 -197.62337 0 1016400 -197.62337 -197.62337 -0.025646978 0.13053925 0.30001498 -0.50749517 -197.62337 0 1016500 -197.62337 -197.62337 0.065743479 -0.056842307 0.11298758 0.14108516 -197.62337 0 1016600 -197.62337 -197.62337 -0.0034360233 -0.0042526538 0.0068332473 -0.012888663 -197.62337 0 1016700 -197.62337 -197.62337 0.0017490723 -0.0081049281 -0.0093960671 0.022748212 -197.62337 0 1016800 -197.62337 -197.62337 0.02992175 0.018420283 0.023234176 0.04811079 -197.62337 0 1016900 -197.62337 -197.62337 0.0033685453 0.015806941 0.014081224 -0.019782529 -197.62337 0 1017000 -197.62337 -197.62337 0.00044129403 2.5526061e-05 0.00024718774 0.0010511683 -197.62337 0 1017100 -197.62337 -197.62337 9.452886e-05 -7.0004511e-05 0.00019565064 0.00015794045 -197.62337 0 1017200 -197.62337 -197.62337 2.5917963e-08 3.238517e-07 5.3561914e-07 -7.8171696e-07 -197.62337 0 1017300 -197.62337 -197.62337 3.1537435e-08 8.0092137e-08 -8.2434462e-08 9.695463e-08 -197.62337 0 1017400 -197.62337 -197.62337 -2.0186328e-09 -2.6413299e-09 -1.9572887e-09 -1.4572797e-09 -197.62337 0 1017474 -197.62337 -197.62337 -2.6392702e-10 2.0107109e-10 -2.4913144e-10 -7.4372069e-10 -197.62337 0 Loop time of 39.1491 on 1 procs for 1243 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.623317103 -197.623369768 -197.623369768 Force two-norm initial, final = 0.0868186 4.54462e-12 Force max component initial, final = 0.0790283 3.03622e-12 Final line search alpha, max atom move = 1 3.03622e-12 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.61 | 36.61 | 36.61 | 0.0 | 93.51 Neigh | 0.30731 | 0.30731 | 0.30731 | 0.0 | 0.78 Comm | 0.57313 | 0.57313 | 0.57313 | 0.0 | 1.46 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.00 Modify | 0.0027053 | 0.0027053 | 0.0027053 | 0.0 | 0.01 Other | | 1.656 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 44 Dangerous builds = 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 : 1017474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017474 -197.64424 -197.64424 -7.8516061 17.7584 1.0997026 -42.412921 -197.64424 0 1017500 -197.64443 -197.64443 1.1986196 -8.350489 3.6757587 8.270589 -197.64443 0 1017600 -197.64446 -197.64446 -1.3412638 -2.4150726 -2.6638238 1.0551049 -197.64446 0 1017700 -197.64447 -197.64447 0.32959807 -2.8444018 1.4100641 2.4231319 -197.64447 0 1017800 -197.64447 -197.64447 -0.039836278 0.0027073128 -0.021039 -0.10117715 -197.64447 0 1017900 -197.64447 -197.64447 0.013405349 0.021655386 0.014872333 0.00368833 -197.64447 0 1018000 -197.64447 -197.64447 -0.00059642045 -0.0073883944 0.0065327172 -0.00093358408 -197.64447 0 1018100 -197.64447 -197.64447 0.022984958 0.03559588 0.059343498 -0.025984504 -197.64447 0 1018200 -197.64447 -197.64447 4.6654809e-05 -0.00042371302 0.00054600559 1.7671856e-05 -197.64447 0 1018300 -197.64447 -197.64447 4.9868476e-07 4.8424897e-06 -6.1204275e-06 2.7739921e-06 -197.64447 0 1018310 -197.64447 -197.64447 -1.5435771e-06 2.3131538e-06 -3.420483e-06 -3.523402e-06 -197.64447 0 Loop time of 27.3154 on 1 procs for 836 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 = -197.644235115 -197.644468341 -197.644468341 Force two-norm initial, final = 0.190375 2.84937e-07 Force max component initial, final = 0.173138 6.89226e-08 Final line search alpha, max atom move = 0.5 3.44613e-08 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.515 | 24.515 | 24.515 | 0.0 | 89.75 Neigh | 1.0728 | 1.0728 | 1.0728 | 0.0 | 3.93 Comm | 0.55333 | 0.55333 | 0.55333 | 0.0 | 2.03 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.022313 | 0.022313 | 0.022313 | 0.0 | 0.08 Other | | 1.151 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 141 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 : 1018310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018310 -197.67623 -197.67623 -10.361524 29.352529 1.2056451 -61.642744 -197.67623 0 1018400 -197.67672 -197.67672 3.3967622 2.8082165 1.9863407 5.3957294 -197.67672 0 1018500 -197.67674 -197.67674 -1.7062608 -0.80814396 -2.248047 -2.0625914 -197.67674 0 1018600 -197.67675 -197.67675 0.16360904 0.28294187 0.041793191 0.16609204 -197.67675 0 1018700 -197.67675 -197.67675 0.16407475 0.27443521 0.051497213 0.16629184 -197.67675 0 1018800 -197.67675 -197.67675 -0.0021734592 0.037071208 0.050678568 -0.094270154 -197.67675 0 1018900 -197.67675 -197.67675 0.0048740745 -0.0010112014 0.014499134 0.0011342913 -197.67675 0 1018996 -197.67675 -197.67675 1.5432832e-08 -1.336269e-05 1.0446294e-05 2.9626954e-06 -197.67675 0 Loop time of 23.9685 on 1 procs for 686 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.676225589 -197.676747484 -197.676747484 Force two-norm initial, final = 0.282729 1.92496e-06 Force max component initial, final = 0.251616 5.84192e-07 Final line search alpha, max atom move = 0.5 2.92096e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.524 | 20.524 | 20.524 | 0.0 | 85.63 Neigh | 2.2624 | 2.2624 | 2.2624 | 0.0 | 9.44 Comm | 0.44903 | 0.44903 | 0.44903 | 0.0 | 1.87 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.00 Modify | 0.0014901 | 0.0014901 | 0.0014901 | 0.0 | 0.01 Other | | 0.7311 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 288 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018996 -197.71842 -197.71842 -14.487283 37.821479 0.78070481 -82.064034 -197.71842 0 1019000 -197.71879 -197.71879 77.384077 64.127877 94.039705 73.984649 -197.71879 0 1019100 -197.7193 -197.7193 0.062485434 2.5617758 -0.41534039 -1.9589791 -197.7193 0 1019200 -197.71932 -197.71932 -0.65752092 -1.1777075 -1.1696813 0.37482603 -197.71932 0 1019300 -197.71933 -197.71933 -1.3914705 -2.1754027 -1.9101878 -0.088820935 -197.71933 0 1019400 -197.71934 -197.71934 1.0900412 0.82256232 1.5872826 0.86027873 -197.71934 0 1019500 -197.71934 -197.71934 0.098934745 0.020295181 0.0090015575 0.2675075 -197.71934 0 1019600 -197.71934 -197.71934 0.31148841 0.14916628 0.14279237 0.64250657 -197.71934 0 1019700 -197.71934 -197.71934 0.031635129 0.092917245 0.069716255 -0.067728113 -197.71934 0 1019800 -197.71934 -197.71934 0.041593231 0.06642865 0.010932654 0.047418388 -197.71934 0 1019900 -197.71934 -197.71934 0.0082881695 -0.029949781 0.035508807 0.019305482 -197.71934 0 1020000 -197.71934 -197.71934 -0.0057968161 -0.014189546 0.0089989776 -0.01219988 -197.71934 0 1020100 -197.71934 -197.71934 -0.00030126827 0.0047009691 -0.0060684787 0.00046370483 -197.71934 0 1020200 -197.71934 -197.71934 -7.1766666e-05 -0.00014587949 -2.2955028e-05 -4.6465477e-05 -197.71934 0 1020300 -197.71934 -197.71934 4.1283501e-07 2.496364e-07 6.2888656e-07 3.5998209e-07 -197.71934 0 1020372 -197.71934 -197.71934 -6.0728364e-09 2.6208366e-08 -8.5734296e-09 -3.5853445e-08 -197.71934 0 Loop time of 46.5028 on 1 procs for 1376 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.718418778 -197.71933863 -197.71933863 Force two-norm initial, final = 0.374017 1.85395e-10 Force max component initial, final = 0.334932 1.46346e-10 Final line search alpha, max atom move = 1 1.46346e-10 Iterations, force evaluations = 1376 2752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.595 | 40.595 | 40.595 | 0.0 | 87.30 Neigh | 3.5577 | 3.5577 | 3.5577 | 0.0 | 7.65 Comm | 0.74573 | 0.74573 | 0.74573 | 0.0 | 1.60 Output | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.00 Modify | 0.0030386 | 0.0030386 | 0.0030386 | 0.0 | 0.01 Other | | 1.6 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 412 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1020372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020372 -197.76971 -197.76971 -16.379685 44.589038 2.6332713 -96.361365 -197.76971 0 1020400 -197.77087 -197.77087 2.3015329 10.602935 10.895951 -14.594287 -197.77087 0 1020500 -197.77101 -197.77101 0.61412318 0.78755998 4.3073854 -3.2525759 -197.77101 0 1020600 -197.77104 -197.77104 -0.6123665 -0.6064032 -0.31243525 -0.91826106 -197.77104 0 1020700 -197.77105 -197.77105 -0.094978127 -0.069317848 -0.073612116 -0.14200442 -197.77105 0 1020800 -197.77105 -197.77105 0.016261589 -0.020731572 0.040547759 0.02896858 -197.77105 0 1020900 -197.77105 -197.77105 -0.0710937 -0.11208344 -0.10055223 -0.00064543024 -197.77105 0 1021000 -197.77105 -197.77105 -0.061604265 -0.14894934 -0.083266733 0.047403274 -197.77105 0 1021100 -197.77105 -197.77105 -0.0037185564 0.019570598 0.010313919 -0.041040187 -197.77105 0 1021200 -197.77105 -197.77105 0.020761918 0.11195704 0.015518417 -0.065189701 -197.77105 0 1021300 -197.77105 -197.77105 0.0054150284 -0.00031741282 0.0043331762 0.012229322 -197.77105 0 1021400 -197.77105 -197.77105 -0.020027563 -0.029217877 -0.019166271 -0.011698541 -197.77105 0 1021500 -197.77105 -197.77105 -2.356535e-05 5.8532893e-05 -7.2123547e-05 -5.7105396e-05 -197.77105 0 1021600 -197.77105 -197.77105 4.1226894e-08 9.6394479e-08 -4.1986731e-08 6.9272933e-08 -197.77105 0 1021700 -197.77105 -197.77105 2.213783e-08 -2.0020583e-09 6.5116637e-08 3.2989103e-09 -197.77105 0 1021768 -197.77105 -197.77105 -3.7351025e-11 1.3549905e-09 -1.5150411e-10 -1.3155395e-09 -197.77105 0 Loop time of 45.2837 on 1 procs for 1396 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.769712024 -197.771046737 -197.771046737 Force two-norm initial, final = 0.439838 9.15593e-12 Force max component initial, final = 0.393222 5.5271e-12 Final line search alpha, max atom move = 1 5.5271e-12 Iterations, force evaluations = 1396 2790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.089 | 41.089 | 41.089 | 0.0 | 90.74 Neigh | 1.6055 | 1.6055 | 1.6055 | 0.0 | 3.55 Comm | 0.88963 | 0.88963 | 0.88963 | 0.0 | 1.96 Output | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.00 Modify | 0.0032718 | 0.0032718 | 0.0032718 | 0.0 | 0.01 Other | | 1.696 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 193 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1021768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021768 -197.82851 -197.82851 -19.20616 49.473085 3.5115889 -110.60316 -197.82851 0 1021800 -197.83006 -197.83006 1.7427749 3.4855309 -0.8698049 2.6125986 -197.83006 0 1021900 -197.83022 -197.83022 -0.86909997 2.8811429 0.33721073 -5.8256536 -197.83022 0 1022000 -197.83026 -197.83026 1.7558275 0.7991117 1.3076872 3.1606838 -197.83026 0 1022100 -197.83027 -197.83027 -0.20060582 -0.29048044 -0.070942663 -0.24039436 -197.83027 0 1022200 -197.83027 -197.83027 -0.12223586 -0.029123334 -0.067956681 -0.26962756 -197.83027 0 1022300 -197.83027 -197.83027 -0.13155673 -0.07210768 -0.061540306 -0.26102221 -197.83027 0 1022400 -197.83027 -197.83027 -0.13771037 -0.080687718 -0.076202788 -0.25624061 -197.83027 0 1022500 -197.83027 -197.83027 0.095881281 0.093340486 0.080538475 0.11376488 -197.83027 0 1022600 -197.83027 -197.83027 0.071307052 0.14839624 0.068139142 -0.0026142253 -197.83027 0 1022700 -197.83027 -197.83027 0.081267133 0.079737867 0.072306634 0.091756897 -197.83027 0 1022800 -197.83027 -197.83027 -0.0039746955 -0.005983418 -0.0053957646 -0.00054490386 -197.83027 0 1022890 -197.83027 -197.83027 -0.00052090852 -0.00015023413 5.0030077e-05 -0.0014625215 -197.83027 0 Loop time of 37.287 on 1 procs for 1122 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.828505178 -197.830265691 -197.830265691 Force two-norm initial, final = 0.501833 6.27516e-06 Force max component initial, final = 0.451252 5.96799e-06 Final line search alpha, max atom move = 1 5.96799e-06 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.855 | 32.855 | 32.855 | 0.0 | 88.11 Neigh | 2.2851 | 2.2851 | 2.2851 | 0.0 | 6.13 Comm | 0.76561 | 0.76561 | 0.76561 | 0.0 | 2.05 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.0025322 | 0.0025322 | 0.0025322 | 0.0 | 0.01 Other | | 1.379 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 270 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1022890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022890 -197.89265 -197.89265 -20.210993 52.019745 5.0059786 -117.6587 -197.89265 0 1022900 -197.89405 -197.89405 0.34273033 28.653005 3.9438461 -31.56866 -197.89405 0 1023000 -197.89466 -197.89466 -1.1746158 -3.3983816 -5.0617724 4.9363065 -197.89466 0 1023100 -197.89471 -197.89471 -0.18449435 -0.097466173 -0.20547064 -0.25054625 -197.89471 0 1023200 -197.89474 -197.89474 2.629319 2.2072554 2.2203221 3.4603796 -197.89474 0 1023300 -197.89474 -197.89474 -0.059228197 -0.12769471 -0.044481441 -0.0055084378 -197.89474 0 1023400 -197.89474 -197.89474 -0.089092033 0.058195131 -0.10587908 -0.21959215 -197.89474 0 1023500 -197.89474 -197.89474 0.06863422 0.12758505 0.041781053 0.036536554 -197.89474 0 1023600 -197.89474 -197.89474 -0.019385665 -0.068194744 -0.011967494 0.022005241 -197.89474 0 1023700 -197.89474 -197.89474 -0.038546233 -0.05131061 -0.081293708 0.016965618 -197.89474 0 1023800 -197.89474 -197.89474 -0.031016583 -0.065215847 -0.051831725 0.023997825 -197.89474 0 1023900 -197.89474 -197.89474 -0.047350957 -0.046318168 -0.054206675 -0.041528027 -197.89474 0 1024000 -197.89474 -197.89474 0.00073126187 0.0017190519 0.0007606192 -0.00028588555 -197.89474 0 1024100 -197.89474 -197.89474 0.010926597 0.017664922 0.019046823 -0.0039319533 -197.89474 0 1024200 -197.89474 -197.89474 0.0097161038 0.016863456 0.015085879 -0.0028010241 -197.89474 0 1024300 -197.89474 -197.89474 0.0078399492 0.0091863911 0.0084924728 0.0058409838 -197.89474 0 1024400 -197.89474 -197.89474 0.0012592102 0.0016850599 0.0025387657 -0.00044619496 -197.89474 0 1024500 -197.89474 -197.89474 -2.5549273e-07 3.7565408e-08 -3.5980595e-08 -7.6806302e-07 -197.89474 0 1024600 -197.89474 -197.89474 -2.2243835e-06 -2.8317751e-06 -1.9896187e-06 -1.8517568e-06 -197.89474 0 1024641 -197.89474 -197.89474 4.8287372e-08 2.1042328e-07 1.7021937e-07 -2.3578053e-07 -197.89474 0 Loop time of 57.0989 on 1 procs for 1751 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.892652818 -197.894740184 -197.894740184 Force two-norm initial, final = 0.533202 1.48843e-09 Force max component initial, final = 0.479936 9.61954e-10 Final line search alpha, max atom move = 1 9.61954e-10 Iterations, force evaluations = 1751 3501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.565 | 51.565 | 51.565 | 0.0 | 90.31 Neigh | 2.3974 | 2.3974 | 2.3974 | 0.0 | 4.20 Comm | 0.77739 | 0.77739 | 0.77739 | 0.0 | 1.36 Output | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.00 Modify | 0.024242 | 0.024242 | 0.024242 | 0.0 | 0.04 Other | | 2.334 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 288 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024641 -197.95954 -197.95954 -19.876403 50.699337 8.5613177 -118.88986 -197.95954 0 1024700 -197.96162 -197.96162 -2.6448235 -0.56429908 -0.319987 -7.0501844 -197.96162 0 1024800 -197.96175 -197.96175 2.9141624 2.8257293 4.9246243 0.99213366 -197.96175 0 1024900 -197.96177 -197.96177 0.44256441 -0.95674478 2.1395084 0.14492967 -197.96177 0 1025000 -197.96177 -197.96177 1.0596453 1.2530418 0.95004231 0.97585189 -197.96177 0 1025100 -197.96178 -197.96178 0.24960444 0.05916933 0.087783495 0.60186048 -197.96178 0 1025200 -197.96178 -197.96178 0.1557764 0.076825217 0.076359192 0.3141448 -197.96178 0 1025300 -197.96178 -197.96178 0.14512785 0.085785547 0.08057286 0.26902514 -197.96178 0 1025400 -197.96178 -197.96178 -0.1400783 -0.19057226 -0.091794722 -0.13786792 -197.96178 0 1025500 -197.96178 -197.96178 -0.078547658 -0.12270089 -0.15946661 0.046524526 -197.96178 0 1025600 -197.96178 -197.96178 -0.058117175 -0.10946006 -0.082780131 0.017888669 -197.96178 0 1025700 -197.96178 -197.96178 -0.01399738 -0.013028193 -0.011771879 -0.017192069 -197.96178 0 1025800 -197.96178 -197.96178 0.048049984 0.024655112 0.023886218 0.09560862 -197.96178 0 1025900 -197.96178 -197.96178 0.036756209 0.021343593 0.019432027 0.069493007 -197.96178 0 1026000 -197.96178 -197.96178 -0.0042725609 -0.0034021798 -0.0028790549 -0.006536448 -197.96178 0 1026100 -197.96178 -197.96178 0.00017214148 0.00025980631 0.00016877109 8.7847034e-05 -197.96178 0 1026115 -197.96178 -197.96178 0.00066560103 0.0011511614 0.00090198478 -5.6343072e-05 -197.96178 0 Loop time of 47.7072 on 1 procs for 1474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.959537742 -197.96177605 -197.96177605 Force two-norm initial, final = 0.536759 7.40662e-06 Force max component initial, final = 0.48485 4.69227e-06 Final line search alpha, max atom move = 1 4.69227e-06 Iterations, force evaluations = 1474 2948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.934 | 42.934 | 42.934 | 0.0 | 90.00 Neigh | 1.9301 | 1.9301 | 1.9301 | 0.0 | 4.05 Comm | 0.78142 | 0.78142 | 0.78142 | 0.0 | 1.64 Output | 0.02098 | 0.02098 | 0.02098 | 0.0 | 0.04 Modify | 0.04395 | 0.04395 | 0.04395 | 0.0 | 0.09 Other | | 1.996 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 203 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026115 -198.02586 -198.02586 -22.301109 43.423786 9.6786194 -120.00573 -198.02586 0 1026200 -198.02796 -198.02796 -3.272988 -7.5677104 4.5702346 -6.821488 -198.02796 0 1026300 -198.02805 -198.02805 -4.264089 -1.6647033 -5.7488256 -5.3787381 -198.02805 0 1026400 -198.02809 -198.02809 -0.01081698 -0.1098216 -0.8895487 0.96691937 -198.02809 0 1026500 -198.02809 -198.02809 -0.19706813 -1.0109303 0.2797491 0.13997676 -198.02809 0 1026600 -198.0281 -198.0281 0.15112296 0.0079516308 0.062591988 0.38282525 -198.0281 0 1026700 -198.0281 -198.0281 -0.13900268 -0.066411705 -0.071964452 -0.27863188 -198.0281 0 1026800 -198.0281 -198.0281 -0.11884556 -0.06514623 -0.062692436 -0.22869802 -198.0281 0 1026900 -198.0281 -198.0281 -0.11033691 -0.064107131 -0.063651854 -0.20325175 -198.0281 0 1027000 -198.0281 -198.0281 -0.11169929 -0.067262536 -0.067008087 -0.20082725 -198.0281 0 1027100 -198.0281 -198.0281 -0.10416412 -0.064690401 -0.064281451 -0.18352052 -198.0281 0 1027200 -198.0281 -198.0281 0.026202987 0.0166277 0.016570097 0.045411165 -198.0281 0 1027300 -198.0281 -198.0281 0.037811161 0.020797152 0.020605887 0.072030444 -198.0281 0 1027400 -198.0281 -198.0281 0.029142703 0.017715996 0.017651587 0.052060526 -198.0281 0 1027500 -198.0281 -198.0281 0.0064407992 0.006084935 0.0060949961 0.0071424664 -198.0281 0 1027600 -198.0281 -198.0281 0.00310661 0.0049399173 0.0049746188 -0.00059470615 -198.0281 0 1027700 -198.0281 -198.0281 -0.0071680234 -0.010084489 -0.011070237 -0.00034934395 -198.0281 0 1027763 -198.0281 -198.0281 6.2728334e-06 -0.00027828089 0.00032381337 -2.6713979e-05 -198.0281 0 Loop time of 54.192 on 1 procs for 1648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.025856001 -198.028096558 -198.028096558 Force two-norm initial, final = 0.530238 4.71247e-06 Force max component initial, final = 0.489301 1.32007e-06 Final line search alpha, max atom move = 1 1.32007e-06 Iterations, force evaluations = 1648 3296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.249 | 48.249 | 48.249 | 0.0 | 89.03 Neigh | 2.9042 | 2.9042 | 2.9042 | 0.0 | 5.36 Comm | 0.72763 | 0.72763 | 0.72763 | 0.0 | 1.34 Output | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.00 Modify | 0.0037222 | 0.0037222 | 0.0037222 | 0.0 | 0.01 Other | | 2.306 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 317 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1027763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027763 -198.08789 -198.08789 -19.720965 35.746811 13.942994 -108.8527 -198.08789 0 1027800 -198.08958 -198.08958 -4.8084072 -6.3315832 -6.9392335 -1.154405 -198.08958 0 1027900 -198.08979 -198.08979 0.027364167 -2.1661892 -0.46674752 2.7150292 -198.08979 0 1028000 -198.08981 -198.08981 0.089124519 -0.12814121 0.30855131 0.086963455 -198.08981 0 1028100 -198.08982 -198.08982 -0.17714214 -0.1263313 -0.30805804 -0.097037098 -198.08982 0 1028200 -198.08982 -198.08982 0.28575139 0.1105164 0.12940843 0.61732935 -198.08982 0 1028300 -198.08982 -198.08982 0.16681297 0.08662262 0.014948757 0.39886753 -198.08982 0 1028400 -198.08982 -198.08982 -0.1165983 -0.28007107 -0.12996853 0.060244703 -198.08982 0 1028500 -198.08982 -198.08982 0.1389141 0.13055169 0.11379848 0.17239213 -198.08982 0 1028600 -198.08982 -198.08982 -0.15784585 -0.13416865 -0.17110179 -0.1682671 -198.08982 0 1028700 -198.08982 -198.08982 -0.054361866 -0.10907043 -0.17851689 0.12450172 -198.08982 0 1028800 -198.08982 -198.08982 0.010455739 0.086910085 0.06695652 -0.12249939 -198.08982 0 1028900 -198.08982 -198.08982 0.051689243 0.089486379 0.034149829 0.031431522 -198.08982 0 1029000 -198.08982 -198.08982 -0.03948635 -0.040041255 -0.049354478 -0.029063317 -198.08982 0 1029100 -198.08982 -198.08982 0.0067501983 0.00066663573 0.012478212 0.0071057467 -198.08982 0 1029200 -198.08982 -198.08982 0.0013454847 0.0042395189 -0.0078421931 0.0076391284 -198.08982 0 1029280 -198.08982 -198.08982 0.00051354015 0.00042981823 0.00062251253 0.0004882897 -198.08982 0 Loop time of 48.7704 on 1 procs for 1517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.087893598 -198.089819629 -198.089819629 Force two-norm initial, final = 0.478485 4.62082e-06 Force max component initial, final = 0.443735 2.53751e-06 Final line search alpha, max atom move = 1 2.53751e-06 Iterations, force evaluations = 1517 3034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.806 | 43.806 | 43.806 | 0.0 | 89.82 Neigh | 2.0462 | 2.0462 | 2.0462 | 0.0 | 4.20 Comm | 0.83235 | 0.83235 | 0.83235 | 0.0 | 1.71 Output | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.00 Modify | 0.019634 | 0.019634 | 0.019634 | 0.0 | 0.04 Other | | 2.066 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 233 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029280 -198.14152 -198.14152 -18.421434 23.316313 18.36581 -96.946426 -198.14152 0 1029300 -198.14269 -198.14269 -6.3116478 2.4044485 -5.45866 -15.880732 -198.14269 0 1029400 -198.14292 -198.14292 -3.0352686 -5.4882838 -2.4556305 -1.1618915 -198.14292 0 1029500 -198.14298 -198.14298 0.98200585 0.71418701 2.934265 -0.70243446 -198.14298 0 1029600 -198.14298 -198.14298 0.2367373 0.24784323 0.2658142 0.19655446 -198.14298 0 1029700 -198.14298 -198.14298 -0.23084875 -0.36505875 -0.49160919 0.16412168 -198.14298 0 1029800 -198.14298 -198.14298 0.23720855 0.15471512 0.098710371 0.45820016 -198.14298 0 1029900 -198.14298 -198.14298 0.010383185 0.12475172 0.13291707 -0.22651923 -198.14298 0 1030000 -198.14299 -198.14299 -0.022653485 -0.035531858 0.031089669 -0.063518266 -198.14299 0 1030100 -198.14299 -198.14299 0.0036719121 0.0049287592 0.0040907555 0.0019962215 -198.14299 0 1030200 -198.14299 -198.14299 0.0087359079 0.014671385 0.0077889961 0.0037473427 -198.14299 0 1030300 -198.14299 -198.14299 0.0031839765 0.0010774298 0.0047577797 0.0037167199 -198.14299 0 1030307 -198.14299 -198.14299 -0.0021166525 -3.8943221e-05 -0.0008468668 -0.0054641474 -198.14299 0 Loop time of 34.2048 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.141520094 -198.1429853 -198.1429853 Force two-norm initial, final = 0.420039 2.37306e-05 Force max component initial, final = 0.395166 2.22773e-05 Final line search alpha, max atom move = 1 2.22773e-05 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.162 | 30.162 | 30.162 | 0.0 | 88.18 Neigh | 2.1532 | 2.1532 | 2.1532 | 0.0 | 6.29 Comm | 0.50202 | 0.50202 | 0.50202 | 0.0 | 1.47 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.00 Modify | 0.038982 | 0.038982 | 0.038982 | 0.0 | 0.11 Other | | 1.348 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 271 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030307 -198.183 -198.183 -14.173573 8.5041601 23.477932 -74.502809 -198.183 0 1030400 -198.18382 -198.18382 -0.71822355 -1.7431337 0.29140169 -0.70293867 -198.18382 0 1030500 -198.18387 -198.18387 1.0575237 -1.2967696 1.2583322 3.2110084 -198.18387 0 1030600 -198.18388 -198.18388 -0.29258494 -0.21371909 -1.2486427 0.58460702 -198.18388 0 1030700 -198.18388 -198.18388 -0.18555602 -0.042587649 -0.04783607 -0.46624434 -198.18388 0 1030800 -198.18388 -198.18388 -0.17091638 -0.10632146 -0.12147742 -0.28495025 -198.18388 0 1030900 -198.18388 -198.18388 -0.0012659543 0.0018501771 0.0060483033 -0.011696343 -198.18388 0 1031000 -198.18388 -198.18388 0.059315632 0.089994809 0.11178597 -0.023833879 -198.18388 0 1031100 -198.18388 -198.18388 -0.0053847347 -0.0060180846 -0.0042425505 -0.005893569 -198.18388 0 1031200 -198.18388 -198.18388 -0.0025761496 0.0038579016 -0.0074613813 -0.0041249692 -198.18388 0 1031300 -198.18388 -198.18388 -0.00560428 -0.0094659349 -0.0012858747 -0.0060610303 -198.18388 0 1031400 -198.18388 -198.18388 7.0889255e-05 0.0011534586 -0.0012413411 0.00030055031 -198.18388 0 1031500 -198.18388 -198.18388 0.00011251017 0.00030384394 0.00017538169 -0.00014169512 -198.18388 0 1031588 -198.18388 -198.18388 1.8214718e-06 1.3899197e-06 2.5178398e-06 1.5566561e-06 -198.18388 0 Loop time of 41.4715 on 1 procs for 1281 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18299503 -198.183878106 -198.183878106 Force two-norm initial, final = 0.32549 1.3681e-08 Force max component initial, final = 0.303631 1.02589e-08 Final line search alpha, max atom move = 1 1.02589e-08 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.242 | 37.242 | 37.242 | 0.0 | 89.80 Neigh | 1.4712 | 1.4712 | 1.4712 | 0.0 | 3.55 Comm | 0.87484 | 0.87484 | 0.87484 | 0.0 | 2.11 Output | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.00 Modify | 0.019251 | 0.019251 | 0.019251 | 0.0 | 0.05 Other | | 1.864 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 218 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031588 -198.20958 -198.20958 -7.1200498 -7.2462339 29.060331 -43.174246 -198.20958 0 1031600 -198.20982 -198.20982 7.8799927 4.6291106 10.688068 8.3227993 -198.20982 0 1031700 -198.20991 -198.20991 0.10235101 -1.4150207 0.34143906 1.3806347 -198.20991 0 1031800 -198.20993 -198.20993 0.45457717 -0.0052270816 0.18728176 1.1816768 -198.20993 0 1031900 -198.20993 -198.20993 0.34742789 0.18551572 0.12644253 0.73032543 -198.20993 0 1032000 -198.20993 -198.20993 0.24931253 0.086293007 0.16048278 0.50116182 -198.20993 0 1032100 -198.20993 -198.20993 0.012506382 0.011007823 0.021914095 0.004597228 -198.20993 0 1032200 -198.20993 -198.20993 0.0078342178 0.0076310785 0.008467623 0.0074039518 -198.20993 0 1032300 -198.20993 -198.20993 0.0050628594 0.0022347784 0.0028242629 0.010129537 -198.20993 0 1032400 -198.20993 -198.20993 -0.00028864079 -0.0043596369 0.0060810918 -0.0025873772 -198.20993 0 1032500 -198.20993 -198.20993 0.00079908963 0.0025166581 0.001068753 -0.0011881422 -198.20993 0 1032511 -198.20993 -198.20993 0.00020837137 0.000514895 -0.00012506908 0.00023528819 -198.20993 0 Loop time of 29.6169 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.209579386 -198.209930816 -198.209930816 Force two-norm initial, final = 0.217364 3.92214e-06 Force max component initial, final = 0.175929 2.09807e-06 Final line search alpha, max atom move = 1 2.09807e-06 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.047 | 27.047 | 27.047 | 0.0 | 91.32 Neigh | 0.73432 | 0.73432 | 0.73432 | 0.0 | 2.48 Comm | 0.64014 | 0.64014 | 0.64014 | 0.0 | 2.16 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.00 Modify | 0.0020814 | 0.0020814 | 0.0020814 | 0.0 | 0.01 Other | | 1.193 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 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 : 1032511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032511 -198.2201 -198.2201 -3.8219864 -24.617213 32.315045 -19.16379 -198.2201 0 1032600 -198.22019 -198.22019 -0.68017933 -1.3448011 -0.48773341 -0.20800353 -198.22019 0 1032700 -198.22019 -198.22019 -0.25749951 -0.2192402 -0.17735528 -0.37590305 -198.22019 0 1032800 -198.22019 -198.22019 -0.13463398 -0.10587215 -0.10175284 -0.19627697 -198.22019 0 1032900 -198.22019 -198.22019 0.12684083 0.09732562 0.12239517 0.16080169 -198.22019 0 1033000 -198.22019 -198.22019 1.2437713e-05 -0.0085897245 0.033604709 -0.024977671 -198.22019 0 1033100 -198.22019 -198.22019 0.35004956 0.47215688 0.28955229 0.28843953 -198.22019 0 1033200 -198.22019 -198.22019 0.0010266004 0.016374064 0.026311909 -0.039606172 -198.22019 0 1033300 -198.22019 -198.22019 -0.00043673944 -0.0007861729 -0.0010860268 0.00056198135 -198.22019 0 1033368 -198.22019 -198.22019 -8.0135993e-05 -0.0011709431 0.0023311003 -0.0014005651 -198.22019 0 Loop time of 26.819 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.220102404 -198.220190325 -198.220190325 Force two-norm initial, final = 0.18372 1.21792e-05 Force max component initial, final = 0.131671 9.49609e-06 Final line search alpha, max atom move = 1 9.49609e-06 Iterations, force evaluations = 857 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.519 | 24.519 | 24.519 | 0.0 | 91.43 Neigh | 0.70454 | 0.70454 | 0.70454 | 0.0 | 2.63 Comm | 0.33753 | 0.33753 | 0.33753 | 0.0 | 1.26 Output | 0.0003643 | 0.0003643 | 0.0003643 | 0.0 | 0.00 Modify | 0.0019302 | 0.0019302 | 0.0019302 | 0.0 | 0.01 Other | | 1.255 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 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 : 1033368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033368 -198.21533 -198.21533 3.3336276 -38.622722 35.507288 13.116317 -198.21533 0 1033400 -198.2154 -198.2154 2.0256049 -0.57018454 2.8392693 3.8077298 -198.2154 0 1033500 -198.2154 -198.2154 -0.61263031 -0.14199169 -0.56175393 -1.1341453 -198.2154 0 1033600 -198.21541 -198.21541 -0.59446383 -0.27376447 -0.16359633 -1.3460307 -198.21541 0 1033700 -198.21541 -198.21541 -0.58630737 -0.1723475 -0.23350324 -1.3530714 -198.21541 0 1033800 -198.21541 -198.21541 0.19131663 0.067991128 0.068744317 0.43721444 -198.21541 0 1033900 -198.21541 -198.21541 0.32268088 0.10931506 0.1195329 0.73919467 -198.21541 0 1034000 -198.21541 -198.21541 0.15800033 0.074702443 0.076253099 0.32304545 -198.21541 0 1034100 -198.21541 -198.21541 0.17216741 0.28571845 0.28805308 -0.05726931 -198.21541 0 1034200 -198.21541 -198.21541 0.12528834 0.22908063 0.23849902 -0.091714644 -198.21541 0 1034300 -198.21541 -198.21541 0.089198668 0.17536209 0.1553896 -0.063155681 -198.21541 0 1034400 -198.21541 -198.21541 0.096071971 0.16795295 0.20091967 -0.080656709 -198.21541 0 1034500 -198.21541 -198.21541 0.035519474 0.01844238 0.045156573 0.042959469 -198.21541 0 1034600 -198.21541 -198.21541 0.0026066054 0.0013343329 0.0018288782 0.0046566052 -198.21541 0 1034700 -198.21541 -198.21541 -0.0002177697 -0.0041137419 -0.0010381224 0.0044985552 -198.21541 0 1034800 -198.21541 -198.21541 -4.030549e-05 -7.1951478e-05 -4.2486566e-05 -6.4784273e-06 -198.21541 0 1034900 -198.21541 -198.21541 5.9477242e-07 1.4535239e-06 6.4733947e-07 -3.1654611e-07 -198.21541 0 1034996 -198.21541 -198.21541 1.6369744e-07 2.0596999e-07 1.6036751e-07 1.2475482e-07 -198.21541 0 Loop time of 50.6948 on 1 procs for 1628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.215330937 -198.215408088 -198.215408088 Force two-norm initial, final = 0.220544 1.19104e-09 Force max component initial, final = 0.157366 8.39431e-10 Final line search alpha, max atom move = 1 8.39431e-10 Iterations, force evaluations = 1628 3254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.608 | 47.608 | 47.608 | 0.0 | 93.91 Neigh | 0.39182 | 0.39182 | 0.39182 | 0.0 | 0.77 Comm | 0.64624 | 0.64624 | 0.64624 | 0.0 | 1.27 Output | 0.021139 | 0.021139 | 0.021139 | 0.0 | 0.04 Modify | 0.019873 | 0.019873 | 0.019873 | 0.0 | 0.04 Other | | 2.008 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034996 -198.19763 -198.19763 3.4666353 -55.364591 37.033633 28.730863 -198.19763 0 1035000 -198.19771 -198.19771 3.3789859 -19.982742 17.931103 12.188597 -198.19771 0 1035100 -198.19785 -198.19785 -0.45994708 -0.84010026 -0.19439979 -0.34534118 -198.19785 0 1035200 -198.19785 -198.19785 0.28394821 0.078909997 0.020420911 0.75251371 -198.19785 0 1035300 -198.19785 -198.19785 0.16775094 0.051487882 0.069687883 0.38207706 -198.19785 0 1035400 -198.19785 -198.19785 -0.196612 -0.28490325 -0.2825747 -0.02235807 -198.19785 0 1035500 -198.19785 -198.19785 -0.00099530137 0.012239542 0.014467035 -0.029692481 -198.19785 0 1035586 -198.19785 -198.19785 -0.0020976089 -0.0039727867 -0.008528706 0.0062086661 -198.19785 0 Loop time of 19.0204 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.197631587 -198.197849884 -198.197849884 Force two-norm initial, final = 0.296673 5.39561e-05 Force max component initial, final = 0.225567 3.47398e-05 Final line search alpha, max atom move = 1 3.47398e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.475 | 17.475 | 17.475 | 0.0 | 91.87 Neigh | 0.58868 | 0.58868 | 0.58868 | 0.0 | 3.09 Comm | 0.28805 | 0.28805 | 0.28805 | 0.0 | 1.51 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0013194 | 0.0013194 | 0.0013194 | 0.0 | 0.01 Other | | 0.6675 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1035586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035586 -198.17039 -198.17039 8.6747621 -60.803349 37.446426 49.38121 -198.17039 0 1035600 -198.17076 -198.17076 -0.097519169 1.4549122 3.6016307 -5.3491004 -198.17076 0 1035700 -198.17084 -198.17084 0.43253166 0.77640344 0.51940552 0.001786025 -198.17084 0 1035800 -198.17084 -198.17084 -0.1068208 -0.13878504 -0.099973058 -0.081704307 -198.17084 0 1035900 -198.17084 -198.17084 0.13401618 0.13638762 0.12417753 0.14148338 -198.17084 0 1036000 -198.17084 -198.17084 0.00472673 -0.18085574 0.12741685 0.067619086 -198.17084 0 1036100 -198.17084 -198.17084 -0.021562504 -0.70325995 0.4078873 0.23068514 -198.17084 0 1036200 -198.17084 -198.17084 0.02557994 0.1243882 -0.02236244 -0.025285938 -198.17084 0 1036300 -198.17084 -198.17084 0.0041197678 -0.01817659 0.11296683 -0.082430935 -198.17084 0 1036371 -198.17084 -198.17084 -6.1577633e-05 0.0005277824 0.00014059623 -0.00085311153 -198.17084 0 Loop time of 25.4505 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170393275 -198.170843958 -198.170843958 Force two-norm initial, final = 0.355966 7.0629e-06 Force max component initial, final = 0.247732 3.47544e-06 Final line search alpha, max atom move = 1 3.47544e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.243 | 23.243 | 23.243 | 0.0 | 91.33 Neigh | 0.79332 | 0.79332 | 0.79332 | 0.0 | 3.12 Comm | 0.31799 | 0.31799 | 0.31799 | 0.0 | 1.25 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0017703 | 0.0017703 | 0.0017703 | 0.0 | 0.01 Other | | 1.094 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 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 : 1036371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036371 -198.13768 -198.13768 10.282485 -62.988452 36.156586 57.67932 -198.13768 0 1036400 -198.13823 -198.13823 2.6511668 7.4549323 12.129793 -11.631225 -198.13823 0 1036500 -198.13829 -198.13829 0.52242491 -0.95406955 0.28171687 2.2396274 -198.13829 0 1036600 -198.1383 -198.1383 0.35365051 0.5971371 0.87435192 -0.4105375 -198.1383 0 1036700 -198.1383 -198.1383 0.27716378 0.47979131 0.42090876 -0.069208726 -198.1383 0 1036800 -198.1383 -198.1383 0.11081959 0.12119384 0.17494173 0.036323191 -198.1383 0 1036900 -198.1383 -198.1383 -0.11870126 -0.18866274 -0.10708895 -0.060352102 -198.1383 0 1037000 -198.1383 -198.1383 -0.014685977 -0.071005955 0.0078390055 0.019109019 -198.1383 0 1037100 -198.1383 -198.1383 0.0017884973 0.009095232 -0.0046260524 0.00089631215 -198.1383 0 1037200 -198.1383 -198.1383 -8.4584655e-05 -0.00024299167 0.00013147259 -0.00014223488 -198.1383 0 1037270 -198.1383 -198.1383 -0.00022247905 -0.00022258951 -0.00021005267 -0.00023479498 -198.1383 0 Loop time of 29.8209 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.137684991 -198.13829841 -198.13829841 Force two-norm initial, final = 0.380944 2.03784e-06 Force max component initial, final = 0.256654 9.56578e-07 Final line search alpha, max atom move = 1 9.56578e-07 Iterations, force evaluations = 899 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.441 | 26.441 | 26.441 | 0.0 | 88.67 Neigh | 1.4828 | 1.4828 | 1.4828 | 0.0 | 4.97 Comm | 0.68206 | 0.68206 | 0.68206 | 0.0 | 2.29 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0020289 | 0.0020289 | 0.0020289 | 0.0 | 0.01 Other | | 1.213 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 218 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037270 -198.10322 -198.10322 10.709808 -62.729571 32.663934 62.195062 -198.10322 0 1037300 -198.10382 -198.10382 -1.2411659 -13.621583 6.7855397 3.1125461 -198.10382 0 1037400 -198.10388 -198.10388 -0.61423068 -1.5959581 -0.74531481 0.49858092 -198.10388 0 1037500 -198.10388 -198.10388 -0.090818182 -0.57897131 0.82968902 -0.52317225 -198.10388 0 1037600 -198.10388 -198.10388 0.0052498726 0.13725234 0.098362307 -0.21986503 -198.10388 0 1037700 -198.10388 -198.10388 0.017685625 0.014073804 0.020684257 0.018298815 -198.10388 0 1037800 -198.10388 -198.10388 -0.001913872 -0.0012076921 -0.0047715946 0.00023767068 -198.10388 0 1037900 -198.10388 -198.10388 0.00014682247 0.00013023961 0.00015295265 0.00015727513 -198.10388 0 1037943 -198.10388 -198.10388 -6.9923719e-06 2.1372276e-05 -1.8789347e-05 -2.3560044e-05 -198.10388 0 Loop time of 22.174 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.103219013 -198.103884432 -198.103884432 Force two-norm initial, final = 0.387141 1.62762e-07 Force max component initial, final = 0.255623 9.5994e-08 Final line search alpha, max atom move = 1 9.5994e-08 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.941 | 19.941 | 19.941 | 0.0 | 89.93 Neigh | 1.033 | 1.033 | 1.033 | 0.0 | 4.66 Comm | 0.32011 | 0.32011 | 0.32011 | 0.0 | 1.44 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0015273 | 0.0015273 | 0.0015273 | 0.0 | 0.01 Other | | 0.8777 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 142 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037943 -198.07034 -198.07034 11.778769 -55.727802 29.145467 61.918642 -198.07034 0 1038000 -198.07093 -198.07093 -4.5144641 -5.2540575 -2.6879256 -5.6014093 -198.07093 0 1038100 -198.07095 -198.07095 -0.82546735 -0.78480901 -1.5233679 -0.16822519 -198.07095 0 1038200 -198.07095 -198.07095 -0.037429391 -0.12229562 -0.12916287 0.13917031 -198.07095 0 1038300 -198.07095 -198.07095 -0.011077446 -0.014970856 -0.02166021 0.0033987278 -198.07095 0 1038400 -198.07095 -198.07095 0.018343905 0.048326023 0.012351402 -0.0056457112 -198.07095 0 1038500 -198.07095 -198.07095 -0.0012108268 0.027032513 -0.011602713 -0.01906228 -198.07095 0 1038600 -198.07095 -198.07095 -0.0054188514 -0.018964693 -0.0067626074 0.0094707457 -198.07095 0 1038700 -198.07095 -198.07095 -0.0058495488 0.009443424 0.0089736689 -0.035965739 -198.07095 0 1038800 -198.07095 -198.07095 0.0078734704 -0.012961093 0.022029435 0.014552069 -198.07095 0 1038900 -198.07095 -198.07095 -0.0025925361 -0.0039452927 -0.001002523 -0.0028297926 -198.07095 0 1039000 -198.07095 -198.07095 0.01716106 0.015466628 0.0022679698 0.033748583 -198.07095 0 1039100 -198.07095 -198.07095 -1.7826701e-05 0.00013219684 3.9600766e-05 -0.00022527771 -198.07095 0 1039200 -198.07095 -198.07095 -1.0415187e-06 -3.5034962e-06 -9.5554922e-07 1.3344894e-06 -198.07095 0 1039300 -198.07095 -198.07095 1.7637129e-07 1.4348827e-07 4.8611311e-07 -1.004875e-07 -198.07095 0 1039388 -198.07095 -198.07095 -1.9954277e-11 8.5250199e-11 -3.3762065e-11 -1.1135097e-10 -198.07095 0 Loop time of 45.8328 on 1 procs for 1445 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.070340129 -198.070952781 -198.070952781 Force two-norm initial, final = 0.36299 3.00806e-12 Force max component initial, final = 0.252344 6.64285e-13 Final line search alpha, max atom move = 1 6.64285e-13 Iterations, force evaluations = 1445 2890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.31 | 42.31 | 42.31 | 0.0 | 92.31 Neigh | 0.86495 | 0.86495 | 0.86495 | 0.0 | 1.89 Comm | 0.7462 | 0.7462 | 0.7462 | 0.0 | 1.63 Output | 0.00061822 | 0.00061822 | 0.00061822 | 0.0 | 0.00 Modify | 0.043948 | 0.043948 | 0.043948 | 0.0 | 0.10 Other | | 1.867 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1039388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039388 -198.04173 -198.04173 10.417378 -46.089981 23.315091 54.027024 -198.04173 0 1039400 -198.0421 -198.0421 0.031203467 0.66697377 0.13183639 -0.70519977 -198.0421 0 1039500 -198.04217 -198.04217 -1.5362493 0.075133128 -1.8295743 -2.8543067 -198.04217 0 1039600 -198.04219 -198.04219 0.37755593 1.31374 -0.18319456 0.002122366 -198.04219 0 1039700 -198.04219 -198.04219 0.035736291 0.29540065 0.32649572 -0.51468749 -198.04219 0 1039800 -198.0422 -198.0422 -0.045986345 0.034916949 -0.14147202 -0.03140396 -198.0422 0 1039900 -198.0422 -198.0422 -0.048013071 -0.095575075 -0.040506711 -0.0079574286 -198.0422 0 1040000 -198.0422 -198.0422 -0.00049986743 -0.0020166931 -0.0010384958 0.0015555866 -198.0422 0 1040006 -198.0422 -198.0422 -0.00034252742 -0.00088747455 0.00056604784 -0.00070615555 -198.0422 0 Loop time of 20.8424 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.041731841 -198.042195428 -198.042195428 Force two-norm initial, final = 0.307627 6.9486e-06 Force max component initial, final = 0.220206 3.61845e-06 Final line search alpha, max atom move = 1 3.61845e-06 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.407 | 18.407 | 18.407 | 0.0 | 88.31 Neigh | 1.4019 | 1.4019 | 1.4019 | 0.0 | 6.73 Comm | 0.33632 | 0.33632 | 0.33632 | 0.0 | 1.61 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0013933 | 0.0013933 | 0.0013933 | 0.0 | 0.01 Other | | 0.6958 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 176 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 : 1040006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040006 -198.01944 -198.01944 8.8283018 -34.727423 17.007876 44.204452 -198.01944 0 1040100 -198.01972 -198.01972 -0.22336942 1.4044399 -0.01141417 -2.063134 -198.01972 0 1040200 -198.01972 -198.01972 0.39754171 0.4484646 -0.53303493 1.2771955 -198.01972 0 1040300 -198.01972 -198.01972 0.44955172 0.38882118 0.44733918 0.51249482 -198.01972 0 1040400 -198.01972 -198.01972 0.00096680802 -0.043604115 0.034984012 0.011520527 -198.01972 0 1040500 -198.01972 -198.01972 -0.0058240508 -0.0045132366 -0.028713838 0.015754922 -198.01972 0 1040600 -198.01972 -198.01972 -0.0013312651 -0.012987933 -0.0061054862 0.015099624 -198.01972 0 1040700 -198.01972 -198.01972 0.013506946 0.016058379 0.012177166 0.012285292 -198.01972 0 1040800 -198.01972 -198.01972 2.5619854e-05 3.6412645e-06 4.3361037e-05 2.985726e-05 -198.01972 0 1040900 -198.01972 -198.01972 6.91232e-07 9.6094472e-07 1.6647495e-06 -5.5199818e-07 -198.01972 0 1040998 -198.01972 -198.01972 7.7674336e-09 -5.2533425e-08 5.0643145e-08 2.5192581e-08 -198.01972 0 Loop time of 31.6423 on 1 procs for 992 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.019435842 -198.019723214 -198.019723214 Force two-norm initial, final = 0.241739 3.15763e-10 Force max component initial, final = 0.180189 2.14197e-10 Final line search alpha, max atom move = 1 2.14197e-10 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.673 | 28.673 | 28.673 | 0.0 | 90.62 Neigh | 0.92801 | 0.92801 | 0.92801 | 0.0 | 2.93 Comm | 0.67758 | 0.67758 | 0.67758 | 0.0 | 2.14 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 0.01 Other | | 1.361 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1040998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040998 -198.00486 -198.00486 6.2430047 -22.74742 11.628113 29.848321 -198.00486 0 1041000 -198.00487 -198.00487 2.5278612 5.141056 3.2329082 -0.79038059 -198.00487 0 1041100 -198.00498 -198.00498 0.42957949 0.34463488 1.2035149 -0.25941127 -198.00498 0 1041200 -198.00499 -198.00499 -0.72604177 -0.98817573 -0.83019962 -0.35974994 -198.00499 0 1041300 -198.00499 -198.00499 -0.024704639 0.080269165 0.10570364 -0.26008672 -198.00499 0 1041400 -198.00499 -198.00499 -0.12737903 -0.41188646 0.26443003 -0.23468067 -198.00499 0 1041500 -198.00499 -198.00499 0.0025746395 0.008206887 -0.0021029201 0.0016199515 -198.00499 0 1041600 -198.00499 -198.00499 0.0059535695 -0.013936604 0.033777506 -0.0019801935 -198.00499 0 1041700 -198.00499 -198.00499 0.0072990012 0.0058022011 0.011082897 0.0050119059 -198.00499 0 1041800 -198.00499 -198.00499 -0.00025821504 0.00034715851 -0.00052200629 -0.00059979734 -198.00499 0 1041900 -198.00499 -198.00499 -6.5623397e-08 -4.1979712e-07 3.1163596e-07 -8.8709033e-08 -198.00499 0 1042000 -198.00499 -198.00499 8.8431023e-10 3.8134362e-09 6.3887918e-09 -7.5492973e-09 -198.00499 0 1042100 -198.00499 -198.00499 -6.2226908e-09 -2.0863916e-09 -9.9190321e-09 -6.6626488e-09 -198.00499 0 1042200 -198.00499 -198.00499 3.6272702e-10 3.3047231e-10 1.4237004e-09 -6.6599167e-10 -198.00499 0 1042228 -198.00499 -198.00499 2.0176067e-10 -1.6878276e-09 1.196283e-09 1.0968266e-09 -198.00499 0 Loop time of 38.7625 on 1 procs for 1230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.004855363 -198.004985953 -198.004985953 Force two-norm initial, final = 0.161677 1.16154e-11 Force max component initial, final = 0.12168 6.88185e-12 Final line search alpha, max atom move = 1 6.88185e-12 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.673 | 35.673 | 35.673 | 0.0 | 92.03 Neigh | 0.80981 | 0.80981 | 0.80981 | 0.0 | 2.09 Comm | 0.67935 | 0.67935 | 0.67935 | 0.0 | 1.75 Output | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.00 Modify | 0.0026464 | 0.0026464 | 0.0026464 | 0.0 | 0.01 Other | | 1.597 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 106 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 : 1042228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042228 -197.99895 -197.99895 1.4946867 -8.7960669 3.0103459 10.269781 -197.99895 0 1042300 -197.99897 -197.99897 0.14232187 -0.094826447 0.071923743 0.44986831 -197.99897 0 1042400 -197.99897 -197.99897 -0.18672287 0.029032265 -0.057661646 -0.53153922 -197.99897 0 1042500 -197.99897 -197.99897 -0.1326578 -0.06101003 -0.074274264 -0.26268911 -197.99897 0 1042600 -197.99897 -197.99897 -0.15353082 -0.22738858 0.073311701 -0.30651557 -197.99897 0 1042700 -197.99897 -197.99897 0.0055988371 -0.010698299 0.033393927 -0.0058991175 -197.99897 0 1042800 -197.99897 -197.99897 0.018125013 0.039517628 0.02826014 -0.01340273 -197.99897 0 1042877 -197.99897 -197.99897 -1.1485078e-05 -1.8522816e-05 -7.2011714e-05 5.6079297e-05 -197.99897 0 Loop time of 20.3162 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.99894586 -197.998968103 -197.998968103 Force two-norm initial, final = 0.0572929 2.71477e-06 Force max component initial, final = 0.0418686 6.12792e-07 Final line search alpha, max atom move = 1 6.12792e-07 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.014 | 19.014 | 19.014 | 0.0 | 93.59 Neigh | 0.15875 | 0.15875 | 0.15875 | 0.0 | 0.78 Comm | 0.32369 | 0.32369 | 0.32369 | 0.0 | 1.59 Output | 0.020673 | 0.020673 | 0.020673 | 0.0 | 0.10 Modify | 0.021885 | 0.021885 | 0.021885 | 0.0 | 0.11 Other | | 0.7768 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 26 Dangerous builds = 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 : 1042877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042877 -198.00208 -198.00208 -1.1220663 4.4743744 -2.4932909 -5.3472823 -198.00208 0 1042900 -198.00209 -198.00209 -0.68963491 -0.90566423 -1.6410455 0.47780501 -198.00209 0 1043000 -198.00209 -198.00209 -0.031192108 -0.03478588 -0.051521372 -0.007269072 -198.00209 0 1043100 -198.00209 -198.00209 -0.061952305 -0.050868228 -0.036686512 -0.098302174 -198.00209 0 1043200 -198.00209 -198.00209 -0.012922566 -0.0093251021 -0.021086475 -0.0083561223 -198.00209 0 1043300 -198.00209 -198.00209 -0.00049919663 -0.0068348748 -0.0063002217 0.011637507 -198.00209 0 1043400 -198.00209 -198.00209 -3.717143e-07 -4.0889464e-06 4.7686538e-06 -1.7948503e-06 -198.00209 0 1043500 -198.00209 -198.00209 -5.2420421e-08 -2.4591793e-07 1.9604379e-08 6.9052293e-08 -198.00209 0 1043600 -198.00209 -198.00209 1.5303527e-09 2.8256119e-09 3.7083776e-09 -1.9429313e-09 -198.00209 0 1043688 -198.00209 -198.00209 -9.3877331e-10 -2.1390877e-09 -1.0217792e-09 3.4454698e-10 -198.00209 0 Loop time of 25.2009 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 = -198.002079853 -198.002087608 -198.002087608 Force two-norm initial, final = 0.0307072 1.04941e-11 Force max component initial, final = 0.0218005 8.72063e-12 Final line search alpha, max atom move = 1 8.72063e-12 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.354 | 23.354 | 23.354 | 0.0 | 92.67 Neigh | 0.067733 | 0.067733 | 0.067733 | 0.0 | 0.27 Comm | 0.39163 | 0.39163 | 0.39163 | 0.0 | 1.55 Output | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.00 Modify | 0.0017984 | 0.0017984 | 0.0017984 | 0.0 | 0.01 Other | | 1.386 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 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 : 1043688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043688 -198.01407 -198.01407 -6.1688194 16.585268 -9.7855235 -25.306203 -198.01407 0 1043700 -198.01413 -198.01413 -0.76565392 -9.1072165 0.8840855 5.9261693 -198.01413 0 1043800 -198.01415 -198.01415 0.47072167 1.0373293 0.64160633 -0.26677058 -198.01415 0 1043900 -198.01416 -198.01416 -0.43271183 -0.11575486 -0.42805338 -0.75432726 -198.01416 0 1044000 -198.01416 -198.01416 0.11308325 0.11024613 0.13479533 0.094208289 -198.01416 0 1044100 -198.01416 -198.01416 0.056088303 0.070183018 0.054828752 0.043253137 -198.01416 0 1044200 -198.01416 -198.01416 -0.046104539 -0.042691655 -0.022402979 -0.073218982 -198.01416 0 1044300 -198.01416 -198.01416 0.0088021884 0.0088566216 0.015314527 0.0022354168 -198.01416 0 1044400 -198.01416 -198.01416 0.0098038323 0.016692721 0.016421737 -0.003702961 -198.01416 0 1044500 -198.01416 -198.01416 0.023223932 -0.00057585341 0.041653231 0.028594417 -198.01416 0 1044600 -198.01416 -198.01416 0.0050322389 0.0017012865 0.0048066694 0.0085887607 -198.01416 0 1044700 -198.01416 -198.01416 0.0012865899 0.00095179422 0.0023940484 0.00051392717 -198.01416 0 1044800 -198.01416 -198.01416 -0.0073472834 -0.0074179437 -0.0087185112 -0.0059053952 -198.01416 0 1044900 -198.01416 -198.01416 0.00038423923 0.0006608328 0.00021112234 0.00028076256 -198.01416 0 1045000 -198.01416 -198.01416 -0.0028441756 -0.0041201486 -0.0015438988 -0.0028684795 -198.01416 0 1045100 -198.01416 -198.01416 -4.4828082e-06 -9.9927569e-05 -5.169373e-05 0.00013817287 -198.01416 0 1045200 -198.01416 -198.01416 3.5378255e-06 4.1742346e-06 4.6992435e-06 1.7399985e-06 -198.01416 0 1045300 -198.01416 -198.01416 4.3739049e-07 3.2700238e-06 2.1429757e-06 -4.100828e-06 -198.01416 0 1045400 -198.01416 -198.01416 -6.7365449e-07 1.1853248e-06 1.3386187e-07 -3.3401501e-06 -198.01416 0 1045432 -198.01416 -198.01416 9.2324333e-08 6.0977765e-08 8.3654821e-08 1.3234041e-07 -198.01416 0 Loop time of 54.6858 on 1 procs for 1744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.014071611 -198.014158342 -198.014158342 Force two-norm initial, final = 0.130841 8.09572e-10 Force max component initial, final = 0.103171 5.39555e-10 Final line search alpha, max atom move = 1 5.39555e-10 Iterations, force evaluations = 1744 3486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.543 | 51.543 | 51.543 | 0.0 | 94.25 Neigh | 0.51786 | 0.51786 | 0.51786 | 0.0 | 0.95 Comm | 0.5774 | 0.5774 | 0.5774 | 0.0 | 1.06 Output | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.00 Modify | 0.020147 | 0.020147 | 0.020147 | 0.0 | 0.04 Other | | 2.027 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 90 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 : 1045432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045432 -198.03416 -198.03416 -7.0595965 30.404003 -14.870602 -36.71219 -198.03416 0 1045500 -198.03436 -198.03436 0.38640932 -0.083201361 1.9818623 -0.73943294 -198.03436 0 1045600 -198.03437 -198.03437 0.19349672 0.46814469 0.24107865 -0.12873319 -198.03437 0 1045700 -198.03437 -198.03437 0.026221405 0.036627 0.059077124 -0.017039908 -198.03437 0 1045800 -198.03437 -198.03437 -0.036853346 -0.050272836 -0.0024965973 -0.057790605 -198.03437 0 1045900 -198.03437 -198.03437 -0.004830815 0.015819269 0.013781999 -0.044093712 -198.03437 0 1046000 -198.03437 -198.03437 0.010016381 -0.0063065212 0.034110922 0.0022447409 -198.03437 0 1046100 -198.03437 -198.03437 -0.012144833 -0.019778948 -0.025055532 0.0083999793 -198.03437 0 1046200 -198.03437 -198.03437 0.00096149479 0.0051207212 -0.0071280824 0.0048918455 -198.03437 0 1046300 -198.03437 -198.03437 -0.012291554 -0.0036334191 -0.020195211 -0.013046034 -198.03437 0 1046364 -198.03437 -198.03437 0.0040162048 0.0016052326 0.0046238559 0.005819526 -198.03437 0 Loop time of 30.0321 on 1 procs for 932 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.034158068 -198.034372446 -198.034372446 Force two-norm initial, final = 0.205597 3.71321e-05 Force max component initial, final = 0.149662 2.37257e-05 Final line search alpha, max atom move = 1 2.37257e-05 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.902 | 26.902 | 26.902 | 0.0 | 89.58 Neigh | 1.0796 | 1.0796 | 1.0796 | 0.0 | 3.59 Comm | 0.48837 | 0.48837 | 0.48837 | 0.0 | 1.63 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.002073 | 0.002073 | 0.002073 | 0.0 | 0.01 Other | | 1.56 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 116 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 : 1046364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046364 -198.06102 -198.06102 -10.738114 41.123002 -21.138095 -52.199248 -198.06102 0 1046400 -198.06137 -198.06137 4.9000467 5.6214056 6.9695023 2.1092322 -198.06137 0 1046500 -198.0614 -198.0614 -0.2706266 -0.90779694 -0.5302104 0.62612755 -198.0614 0 1046600 -198.06142 -198.06142 -0.37613849 1.2546778 1.2968658 -3.6799591 -198.06142 0 1046700 -198.06142 -198.06142 -0.0044919993 -0.018429209 -0.013491981 0.018445193 -198.06142 0 1046800 -198.06142 -198.06142 -0.055591588 0.025949312 -0.058658002 -0.13406607 -198.06142 0 1046900 -198.06142 -198.06142 0.21265183 0.29604319 0.25292133 0.088990963 -198.06142 0 1047000 -198.06142 -198.06142 0.015068153 0.032290971 0.0096605456 0.0032529437 -198.06142 0 1047100 -198.06142 -198.06142 -3.1061212e-06 -0.00020869715 -0.00032764134 0.00052702012 -198.06142 0 1047200 -198.06142 -198.06142 -1.6675032e-05 3.4713522e-05 1.8671575e-05 -0.00010341019 -198.06142 0 1047300 -198.06142 -198.06142 -8.4123155e-06 -2.8054808e-05 -2.7197352e-05 3.0015214e-05 -198.06142 0 1047386 -198.06142 -198.06142 -3.228474e-05 -1.249751e-05 -2.6294242e-05 -5.8062466e-05 -198.06142 0 Loop time of 33.8276 on 1 procs for 1022 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.06101597 -198.061417605 -198.061417605 Force two-norm initial, final = 0.286884 2.75442e-07 Force max component initial, final = 0.212783 2.36705e-07 Final line search alpha, max atom move = 1 2.36705e-07 Iterations, force evaluations = 1022 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.716 | 29.716 | 29.716 | 0.0 | 87.84 Neigh | 2.0477 | 2.0477 | 2.0477 | 0.0 | 6.05 Comm | 0.66712 | 0.66712 | 0.66712 | 0.0 | 1.97 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.00 Modify | 0.022666 | 0.022666 | 0.022666 | 0.0 | 0.07 Other | | 1.374 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 256 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1047386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047386 -198.09292 -198.09292 -10.54151 51.386905 -25.566716 -57.44472 -198.09292 0 1047400 -198.09334 -198.09334 -3.354205 -4.6069518 -4.7606007 -0.69506251 -198.09334 0 1047500 -198.09344 -198.09344 1.2919257 -3.1382169 2.501067 4.512927 -198.09344 0 1047600 -198.09346 -198.09346 0.13603585 -0.72193514 -0.19535303 1.3253957 -198.09346 0 1047700 -198.09346 -198.09346 -0.058051848 -0.1511991 -0.04540708 0.022450641 -198.09346 0 1047800 -198.09347 -198.09347 -0.045643496 0.031848353 0.1409816 -0.30976044 -198.09347 0 1047900 -198.09347 -198.09347 0.12829671 0.12590395 0.086284079 0.1727021 -198.09347 0 1048000 -198.09347 -198.09347 0.0016178897 0.0024034095 0.0067000483 -0.0042497885 -198.09347 0 1048100 -198.09347 -198.09347 0.00024722661 -0.0081713371 0.0065483437 0.0023646732 -198.09347 0 1048200 -198.09347 -198.09347 0.00027535658 -0.00022567066 0.0004637073 0.0005880331 -198.09347 0 1048300 -198.09347 -198.09347 1.8856108e-08 -3.3398335e-07 6.0700563e-08 3.2985111e-07 -198.09347 0 1048348 -198.09347 -198.09347 5.993521e-07 5.8946837e-07 3.4363195e-07 8.64956e-07 -198.09347 0 Loop time of 31.5485 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.0929189 -198.093465263 -198.093465263 Force two-norm initial, final = 0.334098 4.49695e-09 Force max component initial, final = 0.234142 3.52593e-09 Final line search alpha, max atom move = 1 3.52593e-09 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.343 | 28.343 | 28.343 | 0.0 | 89.84 Neigh | 1.5963 | 1.5963 | 1.5963 | 0.0 | 5.06 Comm | 0.41268 | 0.41268 | 0.41268 | 0.0 | 1.31 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.0021899 | 0.0021899 | 0.0021899 | 0.0 | 0.01 Other | | 1.194 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 204 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048348 -198.12729 -198.12729 -11.733937 56.954826 -30.644295 -61.512342 -198.12729 0 1048400 -198.12789 -198.12789 1.080689 0.99963013 1.2911432 0.95129363 -198.12789 0 1048500 -198.12793 -198.12793 0.4805426 0.38182925 0.20920944 0.85058912 -198.12793 0 1048600 -198.12793 -198.12793 0.03556924 0.037887059 0.28593017 -0.21710951 -198.12793 0 1048700 -198.12793 -198.12793 -0.086261909 -0.15783104 0.011784338 -0.11273902 -198.12793 0 1048800 -198.12793 -198.12793 0.027115169 0.030830184 0.04701551 0.0034998133 -198.12793 0 1048900 -198.12793 -198.12793 0.0074956354 0.019950196 0.0028412018 -0.00030449125 -198.12793 0 1049000 -198.12793 -198.12793 0.0092056587 0.013904405 0.006791327 0.0069212443 -198.12793 0 1049067 -198.12793 -198.12793 -0.0019590503 -0.0020915344 -0.0020046487 -0.0017809677 -198.12793 0 Loop time of 23.587 on 1 procs for 719 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.127289804 -198.127934165 -198.127934165 Force two-norm initial, final = 0.367048 1.85878e-05 Force max component initial, final = 0.250696 8.5204e-06 Final line search alpha, max atom move = 1 8.5204e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.172 | 21.172 | 21.172 | 0.0 | 89.76 Neigh | 1.225 | 1.225 | 1.225 | 0.0 | 5.19 Comm | 0.38023 | 0.38023 | 0.38023 | 0.0 | 1.61 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.0016339 | 0.0016339 | 0.0016339 | 0.0 | 0.01 Other | | 0.8079 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 1049067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049067 -198.161 -198.161 -11.116614 60.276034 -33.979747 -59.646129 -198.161 0 1049100 -198.16159 -198.16159 0.78412028 0.75343862 0.99559404 0.60332818 -198.16159 0 1049200 -198.16163 -198.16163 -1.375023 -3.431134 -2.8359679 2.1420329 -198.16163 0 1049300 -198.16163 -198.16163 -0.010864622 -0.20537083 0.23077857 -0.058001604 -198.16163 0 1049400 -198.16163 -198.16163 0.13361268 0.092859947 0.13212298 0.17585512 -198.16163 0 1049500 -198.16163 -198.16163 -0.024127872 -0.084649311 0.043364871 -0.031099175 -198.16163 0 1049600 -198.16163 -198.16163 -0.038814046 -0.076577172 0.038305303 -0.078170267 -198.16163 0 1049700 -198.16163 -198.16163 0.0041953768 0.0075189806 0.0021793344 0.0028878153 -198.16163 0 1049800 -198.16163 -198.16163 -0.00010155645 -0.00021737298 2.2886372e-05 -0.00011018275 -198.16163 0 1049900 -198.16163 -198.16163 -6.1247393e-07 -5.7150238e-07 -8.4029371e-07 -4.2562571e-07 -198.16163 0 1050000 -198.16163 -198.16163 -1.2526245e-09 6.8426411e-10 -1.1547616e-09 -3.2873761e-09 -198.16163 0 1050049 -198.16163 -198.16163 6.8695248e-09 -4.2820096e-09 2.355112e-08 1.3394645e-09 -198.16163 0 Loop time of 31.692 on 1 procs for 982 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.161000299 -198.161633305 -198.161633305 Force two-norm initial, final = 0.37535 9.79103e-11 Force max component initial, final = 0.24563 9.59853e-11 Final line search alpha, max atom move = 1 9.59853e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.478 | 28.478 | 28.478 | 0.0 | 89.86 Neigh | 1.2611 | 1.2611 | 1.2611 | 0.0 | 3.98 Comm | 0.70945 | 0.70945 | 0.70945 | 0.0 | 2.24 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.018392 | 0.018392 | 0.018392 | 0.0 | 0.06 Other | | 1.224 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 142 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050049 -198.19047 -198.19047 -9.3831426 58.898686 -36.672268 -50.375846 -198.19047 0 1050100 -198.19093 -198.19093 -1.3140623 -2.3222118 -2.1038508 0.4838757 -198.19093 0 1050200 -198.19097 -198.19097 -0.16119965 0.53134143 -0.63038985 -0.38455052 -198.19097 0 1050300 -198.19097 -198.19097 0.49493266 0.73360305 0.71186713 0.039327801 -198.19097 0 1050400 -198.19097 -198.19097 0.081961843 0.10240842 0.10552241 0.037954701 -198.19097 0 1050500 -198.19097 -198.19097 -0.017863874 -0.019784942 -0.018247365 -0.015559314 -198.19097 0 1050600 -198.19097 -198.19097 0.028385095 0.030786378 0.034414162 0.019954746 -198.19097 0 1050700 -198.19097 -198.19097 -0.00094433043 -0.0035016601 -0.0032396271 0.0039082959 -198.19097 0 1050800 -198.19097 -198.19097 0.00026662829 0.00023974212 0.00027256152 0.00028758124 -198.19097 0 1050900 -198.19097 -198.19097 0.00011218712 6.0186551e-05 0.00012242369 0.00015395111 -198.19097 0 1050965 -198.19097 -198.19097 -1.1304364e-06 1.3252526e-07 -1.2026655e-06 -2.321169e-06 -198.19097 0 Loop time of 29.8391 on 1 procs for 916 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190465893 -198.190969391 -198.190969391 Force two-norm initial, final = 0.351879 1.22555e-08 Force max component initial, final = 0.239993 9.45913e-09 Final line search alpha, max atom move = 1 9.45913e-09 Iterations, force evaluations = 916 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.956 | 26.956 | 26.956 | 0.0 | 90.34 Neigh | 1.11 | 1.11 | 1.11 | 0.0 | 3.72 Comm | 0.59322 | 0.59322 | 0.59322 | 0.0 | 1.99 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0021095 | 0.0021095 | 0.0021095 | 0.0 | 0.01 Other | | 1.177 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 157 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 : 1050965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050965 -198.21186 -198.21186 -5.9822366 55.574152 -36.992158 -36.528704 -198.21186 0 1051000 -198.21213 -198.21213 -0.90860496 -0.57212033 -0.76382339 -1.3898711 -198.21213 0 1051100 -198.21215 -198.21215 -0.22119311 -0.33848807 -0.47612133 0.15103008 -198.21215 0 1051200 -198.21216 -198.21216 0.16401796 0.48288604 0.30617029 -0.29700246 -198.21216 0 1051300 -198.21216 -198.21216 0.08964702 0.1668149 0.17806447 -0.075938313 -198.21216 0 1051400 -198.21216 -198.21216 -0.0080726119 -0.020276743 -0.019871352 0.015930259 -198.21216 0 1051500 -198.21216 -198.21216 0.046204619 0.058622992 0.058308244 0.021682619 -198.21216 0 1051600 -198.21216 -198.21216 0.028544917 0.061585182 0.060481045 -0.036431476 -198.21216 0 1051700 -198.21216 -198.21216 0.034878229 0.036242626 0.036844717 0.031547344 -198.21216 0 1051800 -198.21216 -198.21216 0.00028532748 0.0057645601 0.00078159706 -0.0056901748 -198.21216 0 1051900 -198.21216 -198.21216 0.00067015505 0.0040218226 0.0014595323 -0.0034708897 -198.21216 0 1052000 -198.21216 -198.21216 -5.9791765e-05 0.00047908294 -0.0033405884 0.0026821302 -198.21216 0 1052045 -198.21216 -198.21216 -0.0001448084 -8.2798507e-05 -0.00020593226 -0.00014569443 -198.21216 0 Loop time of 34.596 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.21186333 -198.212156026 -198.212156026 Force two-norm initial, final = 0.311561 3.63984e-06 Force max component initial, final = 0.226426 8.39202e-07 Final line search alpha, max atom move = 0.5 4.19601e-07 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.926 | 31.926 | 31.926 | 0.0 | 92.28 Neigh | 0.86151 | 0.86151 | 0.86151 | 0.0 | 2.49 Comm | 0.5196 | 0.5196 | 0.5196 | 0.0 | 1.50 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0024173 | 0.0024173 | 0.0024173 | 0.0 | 0.01 Other | | 1.286 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 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 : 1052045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052045 -198.22142 -198.22142 -3.3986779 44.542402 -37.037978 -17.700458 -198.22142 0 1052100 -198.22152 -198.22152 1.0249586 1.2932955 1.4344126 0.3471679 -198.22152 0 1052200 -198.22153 -198.22153 -0.83466977 -0.67651688 -1.0715456 -0.75594682 -198.22153 0 1052300 -198.22153 -198.22153 0.28111116 0.45145195 0.39305189 -0.0011703685 -198.22153 0 1052400 -198.22153 -198.22153 -0.42162503 -0.40142928 -0.49421676 -0.36922905 -198.22153 0 1052500 -198.22153 -198.22153 0.020784482 0.17638804 0.0016474151 -0.11568201 -198.22153 0 1052600 -198.22153 -198.22153 0.19124393 0.35467658 0.2866705 -0.067615287 -198.22153 0 1052700 -198.22153 -198.22153 0.12577877 0.21036715 0.24900105 -0.082031902 -198.22153 0 1052800 -198.22153 -198.22153 0.062302762 0.098189245 0.096780815 -0.0080617731 -198.22153 0 1052900 -198.22153 -198.22153 0.050427616 0.10895445 0.10963416 -0.06730576 -198.22153 0 1053000 -198.22153 -198.22153 0.03634644 0.080954412 0.080918652 -0.052833744 -198.22153 0 1053100 -198.22153 -198.22153 0.01249741 0.015683552 0.014906819 0.0069018591 -198.22153 0 1053200 -198.22153 -198.22153 -0.0042355142 -0.0057117575 -0.010579959 0.0035851743 -198.22153 0 1053300 -198.22153 -198.22153 -0.0055733137 -0.010839912 -0.0089659956 0.0030859665 -198.22153 0 1053400 -198.22153 -198.22153 0.027261546 0.042450475 0.010854096 0.028480068 -198.22153 0 1053466 -198.22153 -198.22153 4.401743e-05 4.5238729e-05 5.1626718e-05 3.5186843e-05 -198.22153 0 Loop time of 44.5586 on 1 procs for 1421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.221423343 -198.221529434 -198.221529434 Force two-norm initial, final = 0.247233 1.7611e-06 Force max component initial, final = 0.18147 3.49685e-07 Final line search alpha, max atom move = 0.5 1.74842e-07 Iterations, force evaluations = 1421 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.612 | 41.612 | 41.612 | 0.0 | 93.39 Neigh | 0.35482 | 0.35482 | 0.35482 | 0.0 | 0.80 Comm | 0.65746 | 0.65746 | 0.65746 | 0.0 | 1.48 Output | 0.00060558 | 0.00060558 | 0.00060558 | 0.0 | 0.00 Modify | 0.0031698 | 0.0031698 | 0.0031698 | 0.0 | 0.01 Other | | 1.93 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1053466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053466 -198.21641 -198.21641 2.7907716 32.819845 -33.973543 9.5260125 -198.21641 0 1053500 -198.21647 -198.21647 -0.3351533 -0.59071512 0.062193648 -0.47693843 -198.21647 0 1053600 -198.21647 -198.21647 -0.34713152 -0.17577048 -0.075305234 -0.79031886 -198.21647 0 1053700 -198.21647 -198.21647 -0.16358674 -0.061116651 -0.094030484 -0.33561309 -198.21647 0 1053800 -198.21647 -198.21647 -0.13662412 -0.11815819 -0.097563767 -0.19415041 -198.21647 0 1053900 -198.21647 -198.21647 -0.081099804 0.016742797 -0.077472507 -0.1825697 -198.21647 0 1054000 -198.21647 -198.21647 0.03079042 -0.027897537 0.040796512 0.079472284 -198.21647 0 1054100 -198.21647 -198.21647 -0.00154735 -0.0011169436 -0.0025339458 -0.00099116051 -198.21647 0 1054200 -198.21647 -198.21647 -0.0010910551 -0.0015929784 -0.001045805 -0.00063438176 -198.21647 0 1054300 -198.21647 -198.21647 -0.00034505665 -0.00039379078 -0.000415155 -0.00022622417 -198.21647 0 1054389 -198.21647 -198.21647 6.8558585e-06 8.5096389e-06 9.2535336e-06 2.8044029e-06 -198.21647 0 Loop time of 28.6218 on 1 procs for 923 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.216413758 -198.216469157 -198.216469157 Force two-norm initial, final = 0.196533 5.39839e-08 Force max component initial, final = 0.138407 3.7712e-08 Final line search alpha, max atom move = 1 3.7712e-08 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.638 | 26.638 | 26.638 | 0.0 | 93.07 Neigh | 0.24848 | 0.24848 | 0.24848 | 0.0 | 0.87 Comm | 0.43771 | 0.43771 | 0.43771 | 0.0 | 1.53 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0020201 | 0.0020201 | 0.0020201 | 0.0 | 0.01 Other | | 1.295 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1054389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054389 -198.19542 -198.19542 7.9572712 16.522995 -30.75211 38.100928 -198.19542 0 1054400 -198.19559 -198.19559 -18.048825 -25.936416 -9.0575323 -19.152528 -198.19559 0 1054500 -198.19566 -198.19566 -0.29199868 -0.5379983 -0.35483418 0.016836447 -198.19566 0 1054600 -198.19567 -198.19567 -0.011443856 0.086479477 -0.024069927 -0.096741116 -198.19567 0 1054700 -198.19567 -198.19567 0.10032137 0.15457371 0.24059259 -0.094202184 -198.19567 0 1054800 -198.19567 -198.19567 -0.093271911 -0.026423434 -0.05733328 -0.19605902 -198.19567 0 1054900 -198.19567 -198.19567 -0.053304647 -0.065570341 -0.069615515 -0.024728084 -198.19567 0 1055000 -198.19567 -198.19567 0.00064876612 -0.0088398867 0.0012536376 0.0095325475 -198.19567 0 1055100 -198.19567 -198.19567 0.054700883 0.016765326 0.10380838 0.04352894 -198.19567 0 1055200 -198.19567 -198.19567 -0.012784517 -0.014988842 -0.013016901 -0.010347808 -198.19567 0 1055300 -198.19567 -198.19567 0.00061616219 0.00046857354 0.00063871778 0.00074119525 -198.19567 0 1055400 -198.19567 -198.19567 -1.3158732e-05 -1.9630107e-05 -6.9642041e-06 -1.2881886e-05 -198.19567 0 1055437 -198.19567 -198.19567 -7.5248101e-07 -1.8629891e-06 -2.6030754e-06 2.2086215e-06 -198.19567 0 Loop time of 33.2029 on 1 procs for 1048 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.195415497 -198.195666295 -198.195666295 Force two-norm initial, final = 0.212796 2.23649e-08 Force max component initial, final = 0.155239 1.06086e-08 Final line search alpha, max atom move = 1 1.06086e-08 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.404 | 30.404 | 30.404 | 0.0 | 91.57 Neigh | 0.99084 | 0.99084 | 0.99084 | 0.0 | 2.98 Comm | 0.47105 | 0.47105 | 0.47105 | 0.0 | 1.42 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.018737 | 0.018737 | 0.018737 | 0.0 | 0.06 Other | | 1.318 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6908 ave 6908 max 6908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1055437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055437 -198.15883 -198.15883 12.607792 -1.4047564 -26.247179 65.475312 -198.15883 0 1055500 -198.15948 -198.15948 -3.6709397 -2.7945658 -6.2681089 -1.9501444 -198.15948 0 1055600 -198.15952 -198.15952 -0.1433643 -0.33293808 -0.1218621 0.024707267 -198.15952 0 1055700 -198.15952 -198.15952 -0.30928138 -0.57992575 -0.67829877 0.33038037 -198.15952 0 1055800 -198.15952 -198.15952 0.027431902 0.024189265 -0.0090166062 0.067123047 -198.15952 0 1055900 -198.15952 -198.15952 0.15543301 0.20531924 0.23050497 0.030474813 -198.15952 0 1056000 -198.15952 -198.15952 -0.12965706 -0.06808521 -0.019709813 -0.30117616 -198.15952 0 1056100 -198.15952 -198.15952 0.17062491 -0.064706491 0.2664049 0.31017633 -198.15952 0 1056200 -198.15952 -198.15952 -0.0062948312 -0.0091410962 -0.04308054 0.033337142 -198.15952 0 1056300 -198.15952 -198.15952 0.0010026675 0.0016173253 0.016076336 -0.014685659 -198.15952 0 1056400 -198.15952 -198.15952 -0.00075604366 -0.0093445455 -0.0075691231 0.014645538 -198.15952 0 1056500 -198.15952 -198.15952 4.3339407e-05 4.4493299e-05 4.2461899e-05 4.3063023e-05 -198.15952 0 1056562 -198.15952 -198.15952 -6.2166531e-06 1.9522455e-06 -1.9412475e-05 -1.1897294e-06 -198.15952 0 Loop time of 35.7479 on 1 procs for 1125 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.15883002 -198.15952104 -198.15952104 Force two-norm initial, final = 0.292376 9.1298e-08 Force max component initial, final = 0.266792 7.91183e-08 Final line search alpha, max atom move = 1 7.91183e-08 Iterations, force evaluations = 1125 2249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.637 | 32.637 | 32.637 | 0.0 | 91.30 Neigh | 1.0938 | 1.0938 | 1.0938 | 0.0 | 3.06 Comm | 0.58014 | 0.58014 | 0.58014 | 0.0 | 1.62 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.0025744 | 0.0025744 | 0.0025744 | 0.0 | 0.01 Other | | 1.434 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1056562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056562 -198.10883 -198.10883 16.943806 -18.208009 -21.385182 90.42461 -198.10883 0 1056600 -198.10997 -198.10997 7.3174704 8.6888818 17.849901 -4.5863711 -198.10997 0 1056700 -198.11007 -198.11007 -3.540671 -3.3164879 -3.6055327 -3.6999925 -198.11007 0 1056800 -198.11012 -198.11012 0.12067321 3.3787091 -0.93746946 -2.07922 -198.11012 0 1056900 -198.11012 -198.11012 0.10018606 0.14947509 0.15687071 -0.00578763 -198.11012 0 1057000 -198.11012 -198.11012 0.089999153 0.31347388 0.022007418 -0.06548384 -198.11012 0 1057100 -198.11012 -198.11012 -0.14528638 -0.18243788 -0.16573347 -0.08768781 -198.11012 0 1057200 -198.11012 -198.11012 0.0001119688 0.0026069268 -0.0035908079 0.0013197875 -198.11012 0 1057300 -198.11012 -198.11012 0.0003754667 0.0091602012 -0.0032101065 -0.0048236945 -198.11012 0 1057400 -198.11012 -198.11012 4.028669e-05 7.5443684e-05 -2.7117152e-05 7.2533538e-05 -198.11012 0 1057500 -198.11012 -198.11012 -2.7611494e-08 -1.1256224e-09 -1.6004297e-07 7.8334116e-08 -198.11012 0 1057600 -198.11012 -198.11012 2.828524e-10 3.2831137e-10 -5.8359148e-10 1.1038373e-09 -198.11012 0 1057618 -198.11012 -198.11012 -2.8331355e-09 -5.6986229e-09 -8.2065981e-10 -1.9801237e-09 -198.11012 0 Loop time of 34.7905 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.108833812 -198.110121194 -198.110121194 Force two-norm initial, final = 0.392769 2.5072e-11 Force max component initial, final = 0.368496 2.32297e-11 Final line search alpha, max atom move = 1 2.32297e-11 Iterations, force evaluations = 1056 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.642 | 30.642 | 30.642 | 0.0 | 88.08 Neigh | 2.0801 | 2.0801 | 2.0801 | 0.0 | 5.98 Comm | 0.63775 | 0.63775 | 0.63775 | 0.0 | 1.83 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.022729 | 0.022729 | 0.022729 | 0.0 | 0.07 Other | | 1.407 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 260 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057618 -198.04891 -198.04891 21.524002 -32.761693 -15.959107 113.29281 -198.04891 0 1057700 -198.05072 -198.05072 -1.7493964 -2.9201628 -3.4887764 1.1607498 -198.05072 0 1057800 -198.05079 -198.05079 -0.33080149 -0.44754634 -0.028431301 -0.51642683 -198.05079 0 1057900 -198.05079 -198.05079 0.38032825 0.7244335 0.60762683 -0.19107559 -198.05079 0 1058000 -198.05079 -198.05079 -0.16525332 0.065194753 0.024858357 -0.58581307 -198.05079 0 1058100 -198.0508 -198.0508 1.6919007 1.6883496 1.27941 2.1079426 -198.0508 0 1058200 -198.0508 -198.0508 -0.095308312 -0.094404347 -0.20536629 0.013845705 -198.0508 0 1058300 -198.0508 -198.0508 -0.14360687 -0.050898042 -0.057922174 -0.3220004 -198.0508 0 1058400 -198.0508 -198.0508 -0.10216794 -0.032749006 -0.052873122 -0.2208817 -198.0508 0 1058500 -198.0508 -198.0508 -0.14407341 -0.076357792 -0.055151475 -0.30071096 -198.0508 0 1058600 -198.0508 -198.0508 -0.13138182 -0.057138248 -0.071411344 -0.26559585 -198.0508 0 1058700 -198.0508 -198.0508 -0.030008487 0.022730566 -0.016940653 -0.095815374 -198.0508 0 1058800 -198.0508 -198.0508 -0.062383607 -0.039573245 -0.038792153 -0.10878542 -198.0508 0 1058900 -198.0508 -198.0508 -0.06294283 -0.036325101 0.033427272 -0.18593066 -198.0508 0 1059000 -198.0508 -198.0508 0.026060274 0.082146133 0.18243641 -0.18640172 -198.0508 0 1059100 -198.0508 -198.0508 0.10459461 0.047614578 0.048105936 0.21806331 -198.0508 0 1059200 -198.0508 -198.0508 0.11511468 0.058773195 0.057051779 0.22951907 -198.0508 0 1059300 -198.0508 -198.0508 0.098406058 0.051384444 0.051375331 0.1924584 -198.0508 0 1059400 -198.0508 -198.0508 0.046118508 0.028528856 0.026831231 0.082995438 -198.0508 0 1059500 -198.0508 -198.0508 0.076545312 0.048188983 0.041592737 0.13985422 -198.0508 0 1059600 -198.0508 -198.0508 0.054028403 0.03311212 0.039667773 0.089305315 -198.0508 0 1059700 -198.0508 -198.0508 0.04861781 0.035011049 0.030274986 0.080567394 -198.0508 0 1059800 -198.0508 -198.0508 0.00035535915 -0.0019533802 -0.0014352228 0.0044546804 -198.0508 0 1059900 -198.0508 -198.0508 -0.00095605684 -0.00092821763 -0.005757791 0.0038178381 -198.0508 0 1060000 -198.0508 -198.0508 0.0030126087 0.0051653879 0.0010454714 0.0028269668 -198.0508 0 1060090 -198.0508 -198.0508 5.0603751e-08 1.8273856e-06 -3.6715077e-06 1.9959334e-06 -198.0508 0 Loop time of 78.0649 on 1 procs for 2472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.048914345 -198.050797173 -198.050797173 Force two-norm initial, final = 0.493136 7.7609e-08 Force max component initial, final = 0.461762 1.82143e-08 Final line search alpha, max atom move = 0.5 9.10713e-09 Iterations, force evaluations = 2472 4943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.639 | 72.639 | 72.639 | 0.0 | 93.05 Neigh | 1.439 | 1.439 | 1.439 | 0.0 | 1.84 Comm | 0.95475 | 0.95475 | 0.95475 | 0.0 | 1.22 Output | 0.001045 | 0.001045 | 0.001045 | 0.0 | 0.00 Modify | 0.066615 | 0.066615 | 0.066615 | 0.0 | 0.09 Other | | 2.965 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 174 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060090 -197.9832 -197.9832 22.752531 -44.030227 -11.659457 123.94728 -197.9832 0 1060100 -197.98469 -197.98469 27.162612 33.198328 44.684033 3.605475 -197.98469 0 1060200 -197.9854 -197.9854 -1.1638568 -0.78039069 -0.011362659 -2.6998171 -197.9854 0 1060300 -197.98546 -197.98546 -0.11886115 -0.92397056 1.3566994 -0.78931233 -197.98546 0 1060400 -197.98547 -197.98547 0.13632201 0.0046034812 0.01871663 0.38564592 -197.98547 0 1060500 -197.98547 -197.98547 -0.30183355 -0.59575476 -0.52600199 0.21625611 -197.98547 0 1060600 -197.98547 -197.98547 -0.056148233 -0.094864121 -0.097300763 0.023720184 -197.98547 0 1060700 -197.98547 -197.98547 -0.18547047 -0.020715237 -0.2515676 -0.28412858 -197.98547 0 1060800 -197.98547 -197.98547 -0.23927259 -0.30463746 -0.30203084 -0.11114948 -197.98547 0 1060900 -197.98547 -197.98547 0.047991823 0.13449679 0.16922826 -0.15974958 -197.98547 0 1061000 -197.98547 -197.98547 0.074958766 0.18017526 0.16419282 -0.11949178 -197.98547 0 1061100 -197.98547 -197.98547 0.0055271762 0.07021261 0.058363987 -0.11199507 -197.98547 0 1061200 -197.98547 -197.98547 -0.028942319 -0.011777579 -0.025574368 -0.049475011 -197.98547 0 1061300 -197.98547 -197.98547 0.0055144418 0.0088259586 0.0039455128 0.0037718541 -197.98547 0 1061400 -197.98547 -197.98547 0.0052153073 0.011388358 0.010672914 -0.0064153504 -197.98547 0 1061500 -197.98547 -197.98547 0.0080204089 0.0021871978 0.001489756 0.020384273 -197.98547 0 1061600 -197.98547 -197.98547 0.0078571421 0.0069690938 0.0069300361 0.0096722964 -197.98547 0 1061700 -197.98547 -197.98547 0.0017076252 0.00079074563 0.0054402736 -0.0011081437 -197.98547 0 1061800 -197.98547 -197.98547 -6.5736753e-05 0.00019789023 -0.00057275148 0.00017765099 -197.98547 0 1061900 -197.98547 -197.98547 3.8838098e-08 4.9025084e-06 -5.4705436e-06 6.8454947e-07 -197.98547 0 1061911 -197.98547 -197.98547 1.4745857e-09 3.5256342e-08 -8.0349477e-08 4.9516892e-08 -197.98547 0 Loop time of 58.487 on 1 procs for 1821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.983197483 -197.985472648 -197.985472648 Force two-norm initial, final = 0.547209 6.39068e-08 Force max component initial, final = 0.505245 1.36477e-08 Final line search alpha, max atom move = 0.5 6.82383e-09 Iterations, force evaluations = 1821 3641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.277 | 53.277 | 53.277 | 0.0 | 91.09 Neigh | 2.0298 | 2.0298 | 2.0298 | 0.0 | 3.47 Comm | 0.81744 | 0.81744 | 0.81744 | 0.0 | 1.40 Output | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.00 Modify | 0.020297 | 0.020297 | 0.020297 | 0.0 | 0.03 Other | | 2.341 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 234 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061911 -197.91575 -197.91575 22.817482 -50.861573 -10.235239 129.54926 -197.91575 0 1062000 -197.91804 -197.91804 1.1395724 -3.0601363 4.6021415 1.8767119 -197.91804 0 1062100 -197.91811 -197.91811 0.4591614 1.1353013 3.1430688 -2.9008859 -197.91811 0 1062200 -197.91813 -197.91813 1.2818457 -0.1673597 -0.2536345 4.2665313 -197.91813 0 1062300 -197.91814 -197.91814 -0.5921278 -0.090385444 -0.48316831 -1.2028297 -197.91814 0 1062400 -197.91814 -197.91814 -0.25399628 -0.23685724 -0.22954293 -0.29558867 -197.91814 0 1062500 -197.91814 -197.91814 -0.21544066 -0.10863502 -0.074791907 -0.46289504 -197.91814 0 1062600 -197.91814 -197.91814 -0.2244909 -0.084731998 -0.094901518 -0.49383919 -197.91814 0 1062700 -197.91814 -197.91814 -0.17021792 -0.087419274 -0.074108285 -0.34912621 -197.91814 0 1062800 -197.91814 -197.91814 -0.23987493 -0.14312697 -0.15519834 -0.42129947 -197.91814 0 1062900 -197.91814 -197.91814 -0.06735286 -0.054614496 -0.05711719 -0.090326894 -197.91814 0 1063000 -197.91814 -197.91814 -0.0076863521 -0.092617279 0.0042312568 0.065326966 -197.91814 0 1063100 -197.91814 -197.91814 0.0025137152 0.0069111844 -0.0046816577 0.0053116191 -197.91814 0 1063200 -197.91814 -197.91814 0.0044616208 0.0050974044 0.0031097382 0.0051777197 -197.91814 0 1063300 -197.91814 -197.91814 2.8025245e-05 0.0025610749 -2.1542269e-05 -0.0024554569 -197.91814 0 1063400 -197.91814 -197.91814 -1.1246322e-05 -6.7389066e-06 -1.6096996e-05 -1.0903064e-05 -197.91814 0 1063500 -197.91814 -197.91814 2.1310735e-08 6.9164164e-08 1.2568176e-07 -1.3091372e-07 -197.91814 0 1063580 -197.91814 -197.91814 -9.8620727e-10 2.0482005e-10 -1.6897891e-09 -1.4736528e-09 -197.91814 0 Loop time of 55.4414 on 1 procs for 1669 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.91574785 -197.918143776 -197.918143776 Force two-norm initial, final = 0.578019 1.0834e-11 Force max component initial, final = 0.528158 6.89023e-12 Final line search alpha, max atom move = 1 6.89023e-12 Iterations, force evaluations = 1669 3338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.196 | 49.196 | 49.196 | 0.0 | 88.73 Neigh | 3.2777 | 3.2777 | 3.2777 | 0.0 | 5.91 Comm | 1.0337 | 1.0337 | 1.0337 | 0.0 | 1.86 Output | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.00 Modify | 0.044297 | 0.044297 | 0.044297 | 0.0 | 0.08 Other | | 1.889 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 398 Dangerous builds = 284 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063580 -197.85002 -197.85002 21.670026 -56.226486 -5.8893552 127.12592 -197.85002 0 1063600 -197.852 -197.852 7.526466 8.3356037 6.8367857 7.4070085 -197.852 0 1063700 -197.8522 -197.8522 5.3367448 4.4608484 4.2975389 7.2518469 -197.8522 0 1063800 -197.85229 -197.85229 0.02540849 -0.3330938 1.1603529 -0.75103365 -197.85229 0 1063900 -197.8523 -197.8523 0.93230136 1.2519903 1.3161108 0.22880294 -197.8523 0 1064000 -197.8523 -197.8523 0.01766967 -0.031936314 -0.0044867354 0.089432058 -197.8523 0 1064100 -197.8523 -197.8523 0.19310838 0.090276311 0.10943217 0.37961667 -197.8523 0 1064200 -197.8523 -197.8523 0.16383049 0.10905547 0.088046337 0.29438966 -197.8523 0 1064300 -197.8523 -197.8523 0.073440049 0.18345162 0.16985518 -0.13298666 -197.8523 0 1064400 -197.8523 -197.8523 0.058366907 0.035515799 0.032322743 0.10726218 -197.8523 0 1064500 -197.8523 -197.8523 0.077971933 0.039925786 0.043501022 0.15048899 -197.8523 0 1064600 -197.8523 -197.8523 0.049328676 0.029826898 0.034064131 0.084095 -197.8523 0 1064700 -197.8523 -197.8523 -0.0093998828 0.0038228773 0.0020011985 -0.034023724 -197.8523 0 1064800 -197.8523 -197.8523 0.0120234 0.039989368 0.054055117 -0.057974285 -197.8523 0 1064900 -197.8523 -197.8523 0.0002175503 -0.0066034373 -0.0011353734 0.0083914616 -197.8523 0 1065000 -197.8523 -197.8523 -7.3366366e-05 -0.00033062157 -0.00033025725 0.00044077972 -197.8523 0 1065100 -197.8523 -197.8523 -0.00076142782 -0.00053144945 -0.00074358467 -0.0010092493 -197.8523 0 1065200 -197.8523 -197.8523 -3.6932299e-05 5.6763059e-05 4.9569564e-05 -0.00021712952 -197.8523 0 1065300 -197.8523 -197.8523 2.9158004e-05 5.4891773e-05 6.7652197e-05 -3.5069959e-05 -197.8523 0 1065400 -197.8523 -197.8523 2.2444658e-05 -3.0181937e-05 7.4008854e-05 2.3507057e-05 -197.8523 0 1065500 -197.8523 -197.8523 2.6273884e-07 -6.1447464e-08 4.3171975e-07 4.1794424e-07 -197.8523 0 1065559 -197.8523 -197.8523 2.3436657e-07 3.2578493e-07 1.0085817e-07 2.7645663e-07 -197.8523 0 Loop time of 63.5768 on 1 procs for 1979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.850020705 -197.85229687 -197.85229687 Force two-norm initial, final = 0.576113 1.79387e-09 Force max component initial, final = 0.518396 1.32918e-09 Final line search alpha, max atom move = 1 1.32918e-09 Iterations, force evaluations = 1979 3955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.622 | 58.622 | 58.622 | 0.0 | 92.21 Neigh | 1.8786 | 1.8786 | 1.8786 | 0.0 | 2.95 Comm | 0.78527 | 0.78527 | 0.78527 | 0.0 | 1.24 Output | 0.0008533 | 0.0008533 | 0.0008533 | 0.0 | 0.00 Modify | 0.020659 | 0.020659 | 0.020659 | 0.0 | 0.03 Other | | 2.27 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 244 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065559 -197.82911 -197.82911 6.836571 -1.7438961 -21.719831 43.97344 -197.82911 0 1065600 -197.82935 -197.82935 -0.24654133 2.2299546 0.009899646 -2.9794782 -197.82935 0 1065700 -197.82938 -197.82938 0.35114035 0.14400152 0.19613508 0.71328445 -197.82938 0 1065800 -197.82938 -197.82938 -0.084765472 0.0060086663 -0.017493247 -0.24281184 -197.82938 0 1065900 -197.82938 -197.82938 0.058447933 -0.066013546 -0.063487549 0.30484489 -197.82938 0 1066000 -197.82938 -197.82938 -0.02782396 -0.03663017 -0.045395741 -0.0014459705 -197.82938 0 1066100 -197.82938 -197.82938 -0.0032498298 -0.024457655 0.012455879 0.0022522869 -197.82938 0 1066200 -197.82938 -197.82938 0.0084763901 0.0045341738 -0.0091193457 0.030014342 -197.82938 0 1066300 -197.82938 -197.82938 0.00031473719 0.00025642297 0.00020889784 0.00047889076 -197.82938 0 1066400 -197.82938 -197.82938 -1.7565493e-06 -1.015073e-05 -2.9928374e-05 3.4809456e-05 -197.82938 0 1066500 -197.82938 -197.82938 6.2693276e-07 1.5107786e-06 -5.3851808e-07 9.0853775e-07 -197.82938 0 1066600 -197.82938 -197.82938 2.5483354e-08 -3.6864568e-08 -1.0882219e-07 2.2213682e-07 -197.82938 0 1066700 -197.82938 -197.82938 2.0067725e-08 2.1735714e-08 3.5062975e-08 3.4044854e-09 -197.82938 0 1066800 -197.82938 -197.82938 -4.0144162e-09 -1.7967567e-09 4.2254918e-09 -1.4471984e-08 -197.82938 0 1066900 -197.82938 -197.82938 2.7466752e-10 5.2023649e-11 5.5123419e-10 2.2074472e-10 -197.82938 0 1066915 -197.82938 -197.82938 -9.187694e-11 2.4562008e-10 -1.8335077e-10 -3.3790013e-10 -197.82938 0 Loop time of 43.5509 on 1 procs for 1356 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.829112892 -197.829383244 -197.829383244 Force two-norm initial, final = 0.203075 2.34144e-12 Force max component initial, final = 0.179357 1.3781e-12 Final line search alpha, max atom move = 1 1.3781e-12 Iterations, force evaluations = 1356 2710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.016 | 40.016 | 40.016 | 0.0 | 91.88 Neigh | 1.2747 | 1.2747 | 1.2747 | 0.0 | 2.93 Comm | 0.52435 | 0.52435 | 0.52435 | 0.0 | 1.20 Output | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.00 Modify | 0.0029335 | 0.0029335 | 0.0029335 | 0.0 | 0.01 Other | | 1.732 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 170 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066915 -197.76408 -197.76408 21.257132 -53.760076 -6.2390456 123.77052 -197.76408 0 1067000 -197.76609 -197.76609 -1.4043491 -1.9269392 -3.3022274 1.0161194 -197.76609 0 1067100 -197.76613 -197.76613 3.2365959 4.4316013 -1.4509137 6.7291 -197.76613 0 1067200 -197.76616 -197.76616 -0.16958259 -0.54139308 0.064799848 -0.03215453 -197.76616 0 1067300 -197.76616 -197.76616 0.10595042 0.16206193 -0.035516304 0.19130563 -197.76616 0 1067400 -197.76616 -197.76616 -0.16387731 -0.14322881 -0.11877426 -0.22962887 -197.76616 0 1067500 -197.76616 -197.76616 0.017333167 0.010731245 0.010685304 0.030582951 -197.76616 0 1067600 -197.76616 -197.76616 -0.0011390808 -0.0083594443 0.023545003 -0.018602801 -197.76616 0 1067700 -197.76616 -197.76616 0.003168527 0.0079368274 0.0062569847 -0.0046882311 -197.76616 0 1067800 -197.76616 -197.76616 0.00042340241 -0.00050749253 -0.0017629756 0.0035406754 -197.76616 0 1067900 -197.76616 -197.76616 3.7710762e-05 0.00016259759 0.00023388502 -0.00028335033 -197.76616 0 1068000 -197.76616 -197.76616 3.5902511e-07 5.9792072e-05 -5.8116147e-05 -5.988497e-07 -197.76616 0 1068100 -197.76616 -197.76616 4.1002702e-10 3.7346595e-12 -7.9774332e-10 2.0240897e-09 -197.76616 0 1068200 -197.76616 -197.76616 -1.2972871e-08 -1.9306017e-09 -2.6121966e-08 -1.0866044e-08 -197.76616 0 1068300 -197.76616 -197.76616 -1.4277171e-09 -9.5471698e-10 -2.5310697e-09 -7.9736448e-10 -197.76616 0 1068399 -197.76616 -197.76616 2.3182529e-10 -8.972081e-11 -1.4290508e-10 9.2810175e-10 -197.76616 0 Loop time of 48.4076 on 1 procs for 1484 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.764077509 -197.766157625 -197.766157625 Force two-norm initial, final = 0.559405 6.25189e-12 Force max component initial, final = 0.504866 3.78511e-12 Final line search alpha, max atom move = 1 3.78511e-12 Iterations, force evaluations = 1484 2968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.042 | 43.042 | 43.042 | 0.0 | 88.92 Neigh | 2.4181 | 2.4181 | 2.4181 | 0.0 | 5.00 Comm | 0.76243 | 0.76243 | 0.76243 | 0.0 | 1.58 Output | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.00 Modify | 0.0033605 | 0.0033605 | 0.0033605 | 0.0 | 0.01 Other | | 2.181 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 268 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068399 -197.70855 -197.70855 19.568908 -48.992107 -3.7093258 111.40816 -197.70855 0 1068400 -197.7087 -197.7087 -2.7957236 -10.146384 3.8522034 -2.09299 -197.7087 0 1068500 -197.71009 -197.71009 -1.0524304 1.3449286 1.8221608 -6.3243807 -197.71009 0 1068600 -197.71018 -197.71018 0.030679132 -0.64053879 0.41602852 0.31654767 -197.71018 0 1068700 -197.71018 -197.71018 0.057918576 0.079902879 -0.037640002 0.13149285 -197.71018 0 1068800 -197.71018 -197.71018 0.13827059 0.20284954 0.34898253 -0.13702031 -197.71018 0 1068900 -197.71018 -197.71018 -0.11617017 -0.12273261 -0.11738183 -0.10839606 -197.71018 0 1069000 -197.71018 -197.71018 -0.015957302 0.021782012 -0.0079751515 -0.061678766 -197.71018 0 1069100 -197.71018 -197.71018 -0.029116051 -0.012909521 -0.0044075861 -0.070031045 -197.71018 0 1069200 -197.71018 -197.71018 -0.001458006 -0.0011709631 -0.0022905667 -0.0009124882 -197.71018 0 1069300 -197.71018 -197.71018 -0.0024488922 -0.0047291225 0.00068889738 -0.0033064514 -197.71018 0 1069400 -197.71018 -197.71018 -0.00065443 -0.00096936799 -5.0675288e-05 -0.00094324674 -197.71018 0 1069500 -197.71018 -197.71018 8.5384139e-09 -1.9363201e-08 2.0370638e-08 2.4607805e-08 -197.71018 0 1069600 -197.71018 -197.71018 3.2581049e-08 -3.0299667e-08 1.9396172e-07 -6.5918905e-08 -197.71018 0 1069618 -197.71018 -197.71018 2.7744925e-06 2.4133016e-06 2.1407525e-06 3.7694234e-06 -197.71018 0 Loop time of 40.065 on 1 procs for 1219 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.708549963 -197.710183478 -197.710183478 Force two-norm initial, final = 0.504085 2.02698e-08 Force max component initial, final = 0.454544 1.5377e-08 Final line search alpha, max atom move = 1 1.5377e-08 Iterations, force evaluations = 1219 2437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.464 | 35.464 | 35.464 | 0.0 | 88.52 Neigh | 2.3957 | 2.3957 | 2.3957 | 0.0 | 5.98 Comm | 0.62168 | 0.62168 | 0.62168 | 0.0 | 1.55 Output | 0.020872 | 0.020872 | 0.020872 | 0.0 | 0.05 Modify | 0.043434 | 0.043434 | 0.043434 | 0.0 | 0.11 Other | | 1.519 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 274 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069618 -197.66208 -197.66208 15.926271 -42.377466 -3.4339285 93.590207 -197.66208 0 1069700 -197.66318 -197.66318 -0.226671 -1.49101 -1.1297913 1.9407883 -197.66318 0 1069800 -197.66321 -197.66321 -0.22698192 -0.55030432 -0.58215878 0.45151735 -197.66321 0 1069900 -197.66322 -197.66322 -0.48354877 -0.52320308 -0.32271388 -0.60472935 -197.66322 0 1070000 -197.66322 -197.66322 0.029449717 0.022713207 0.039153877 0.026482066 -197.66322 0 1070100 -197.66322 -197.66322 0.0049100703 -0.010635235 0.0021006956 0.023264751 -197.66322 0 1070200 -197.66322 -197.66322 0.090987589 0.046416246 0.082552102 0.14399442 -197.66322 0 1070300 -197.66322 -197.66322 0.00060512053 -0.011937664 0.00066671784 0.013086307 -197.66322 0 1070400 -197.66322 -197.66322 9.4969568e-06 3.1169795e-05 -4.9959155e-06 2.3169912e-06 -197.66322 0 1070422 -197.66322 -197.66322 -7.9869412e-09 2.4331078e-08 -2.0860575e-08 -2.7431327e-08 -197.66322 0 Loop time of 26.9184 on 1 procs for 804 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.662078305 -197.663218317 -197.663218317 Force two-norm initial, final = 0.425547 8.21797e-09 Force max component initial, final = 0.381929 2.39546e-09 Final line search alpha, max atom move = 0.5 1.19773e-09 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.843 | 23.843 | 23.843 | 0.0 | 88.58 Neigh | 1.4288 | 1.4288 | 1.4288 | 0.0 | 5.31 Comm | 0.47552 | 0.47552 | 0.47552 | 0.0 | 1.77 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.022227 | 0.022227 | 0.022227 | 0.0 | 0.08 Other | | 1.148 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 209 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 : 1070422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070422 -197.62585 -197.62585 13.812846 -31.726111 -0.99125871 74.15591 -197.62585 0 1070500 -197.62653 -197.62653 -0.61995734 -0.84437025 -2.7566384 1.7411367 -197.62653 0 1070600 -197.62655 -197.62655 2.1336808 2.2363518 2.2231614 1.9415291 -197.62655 0 1070700 -197.62656 -197.62656 -0.18875714 -0.19713082 -0.18596033 -0.18318027 -197.62656 0 1070800 -197.62656 -197.62656 -0.012712476 -0.014468765 -0.07927145 0.055602787 -197.62656 0 1070900 -197.62656 -197.62656 -0.058010771 -0.03304327 -0.039100521 -0.10188852 -197.62656 0 1071000 -197.62656 -197.62656 -0.024753307 -0.0537685 -0.0013199436 -0.019171477 -197.62656 0 1071100 -197.62656 -197.62656 -3.7979948e-05 -0.00018414442 -0.0003442458 0.00041445038 -197.62656 0 1071200 -197.62656 -197.62656 -2.6783138e-06 -3.5397694e-05 3.1562087e-05 -4.1993342e-06 -197.62656 0 1071244 -197.62656 -197.62656 6.6452273e-08 -2.7435356e-05 2.8568391e-05 -9.3367804e-07 -197.62656 0 Loop time of 26.6896 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.625852681 -197.62655545 -197.62655545 Force two-norm initial, final = 0.333953 1.62421e-07 Force max component initial, final = 0.302673 1.16616e-07 Final line search alpha, max atom move = 1 1.16616e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.75 | 23.75 | 23.75 | 0.0 | 88.98 Neigh | 1.2149 | 1.2149 | 1.2149 | 0.0 | 4.55 Comm | 0.47006 | 0.47006 | 0.47006 | 0.0 | 1.76 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.0018039 | 0.0018039 | 0.0018039 | 0.0 | 0.01 Other | | 1.253 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 142 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 : 1071244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071244 -197.60079 -197.60079 9.5355154 -21.594377 -1.1126728 51.313596 -197.60079 0 1071300 -197.60112 -197.60112 4.9952728 3.1566627 6.6075845 5.2215713 -197.60112 0 1071400 -197.60113 -197.60113 0.83468616 -1.2434826 1.2394832 2.5080579 -197.60113 0 1071500 -197.60113 -197.60113 -0.21592171 -0.17903581 -0.024775521 -0.44395381 -197.60113 0 1071600 -197.60113 -197.60113 0.0052937222 0.073726817 -0.040873201 -0.01697245 -197.60113 0 1071700 -197.60113 -197.60113 -0.10477966 0.038254809 0.058701323 -0.41129512 -197.60113 0 1071800 -197.60113 -197.60113 0.03188021 0.035504576 0.075402993 -0.015266939 -197.60113 0 1071900 -197.60113 -197.60113 0.0085851137 0.0089034022 0.0045433198 0.012308619 -197.60113 0 1071942 -197.60113 -197.60113 0.0059072273 0.0057130001 0.0097186773 0.0022900045 -197.60113 0 Loop time of 22.4578 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 = -197.600793553 -197.601134876 -197.601134876 Force two-norm initial, final = 0.230612 4.99731e-05 Force max component initial, final = 0.209472 3.96765e-05 Final line search alpha, max atom move = 1 3.96765e-05 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.326 | 20.326 | 20.326 | 0.0 | 90.51 Neigh | 0.79639 | 0.79639 | 0.79639 | 0.0 | 3.55 Comm | 0.41551 | 0.41551 | 0.41551 | 0.0 | 1.85 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0015178 | 0.0015178 | 0.0015178 | 0.0 | 0.01 Other | | 0.918 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1071942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071942 -197.58748 -197.58748 3.9905055 -14.093651 -0.59688686 26.662055 -197.58748 0 1072000 -197.58758 -197.58758 0.2399965 0.55994495 0.51842205 -0.35837749 -197.58758 0 1072100 -197.58758 -197.58758 0.50318888 0.50062185 0.57456727 0.43437752 -197.58758 0 1072200 -197.58758 -197.58758 -0.044238142 -0.026871717 0.020742729 -0.12658544 -197.58758 0 1072300 -197.58758 -197.58758 -0.002738968 0.0037696682 0.0010280943 -0.013014666 -197.58758 0 1072400 -197.58758 -197.58758 -0.0098788614 -0.010728002 0.0064551912 -0.025363774 -197.58758 0 1072500 -197.58758 -197.58758 0.011743848 0.0013749357 0.014377438 0.01947917 -197.58758 0 1072600 -197.58758 -197.58758 8.4996872e-05 0.00014256926 0.00034958633 -0.00023716497 -197.58758 0 1072700 -197.58758 -197.58758 -5.6281447e-06 1.3864226e-06 -1.7126276e-05 -1.144581e-06 -197.58758 0 1072800 -197.58758 -197.58758 -2.4684765e-07 1.1388203e-07 -1.1974331e-07 -7.3468168e-07 -197.58758 0 1072900 -197.58758 -197.58758 -2.2555874e-08 -6.0311756e-08 3.6018606e-08 -4.3374472e-08 -197.58758 0 1072945 -197.58758 -197.58758 6.3855066e-09 -4.6578509e-09 1.836844e-08 5.4459306e-09 -197.58758 0 Loop time of 31.7086 on 1 procs for 1003 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.587481776 -197.587580603 -197.587580603 Force two-norm initial, final = 0.124947 8.40469e-11 Force max component initial, final = 0.108852 7.49936e-11 Final line search alpha, max atom move = 1 7.49936e-11 Iterations, force evaluations = 1003 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.239 | 29.239 | 29.239 | 0.0 | 92.21 Neigh | 0.48089 | 0.48089 | 0.48089 | 0.0 | 1.52 Comm | 0.46842 | 0.46842 | 0.46842 | 0.0 | 1.48 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0022047 | 0.0022047 | 0.0022047 | 0.0 | 0.01 Other | | 1.517 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1072945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072945 -197.58609 -197.58609 0.7009608 -1.7985848 1.0656524 2.8358147 -197.58609 0 1073000 -197.5861 -197.5861 -0.71635673 -0.50588738 -0.24063337 -1.4025494 -197.5861 0 1073100 -197.5861 -197.5861 0.031350407 0.024111983 0.024859692 0.045079547 -197.5861 0 1073200 -197.5861 -197.5861 0.0090270559 0.042808125 0.029339284 -0.045066241 -197.5861 0 1073300 -197.5861 -197.5861 -0.026472556 -0.024264911 -0.039029416 -0.016123341 -197.5861 0 1073400 -197.5861 -197.5861 -0.00031018083 0.0060015441 -0.0045689241 -0.0023631625 -197.5861 0 1073500 -197.5861 -197.5861 0.0033902132 0.0019377109 0.0015508662 0.0066820625 -197.5861 0 1073600 -197.5861 -197.5861 -0.00063141244 -0.00097302817 -0.0010413321 0.000120123 -197.5861 0 1073700 -197.5861 -197.5861 5.1751998e-07 -4.6423205e-06 6.5791957e-06 -3.8431522e-07 -197.5861 0 1073800 -197.5861 -197.5861 2.8009424e-05 9.6751186e-06 4.1029381e-05 3.3323773e-05 -197.5861 0 1073900 -197.5861 -197.5861 2.3501234e-05 1.7103767e-05 4.2718997e-05 1.0680937e-05 -197.5861 0 1073944 -197.5861 -197.5861 -2.3422449e-05 -2.3582059e-05 -4.2174108e-05 -4.511179e-06 -197.5861 0 Loop time of 30.95 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.586094605 -197.586101796 -197.586101796 Force two-norm initial, final = 0.0154485 1.99272e-07 Force max component initial, final = 0.0115782 1.7219e-07 Final line search alpha, max atom move = 1 1.7219e-07 Iterations, force evaluations = 999 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.914 | 28.914 | 28.914 | 0.0 | 93.42 Neigh | 0.11462 | 0.11462 | 0.11462 | 0.0 | 0.37 Comm | 0.47805 | 0.47805 | 0.47805 | 0.0 | 1.54 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0387 | 0.0387 | 0.0387 | 0.0 | 0.13 Other | | 1.404 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 12 Dangerous builds = 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 : 1073944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073944 -197.59661 -197.59661 -3.7728546 9.7639434 -0.19406486 -20.888442 -197.59661 0 1074000 -197.59667 -197.59667 -1.2534798 -1.1370706 -1.0443159 -1.5790531 -197.59667 0 1074100 -197.59668 -197.59668 -0.1176795 0.011852245 -0.028492296 -0.33639846 -197.59668 0 1074200 -197.59668 -197.59668 0.036489137 0.059588083 0.052430468 -0.0025511404 -197.59668 0 1074300 -197.59668 -197.59668 0.0091629784 0.0254007 -0.039853698 0.041941933 -197.59668 0 1074400 -197.59668 -197.59668 -0.026118718 0.012109534 0.0056343348 -0.096100021 -197.59668 0 1074500 -197.59668 -197.59668 0.020259461 -0.0061774962 0.01398943 0.052966451 -197.59668 0 1074600 -197.59668 -197.59668 -0.015790369 0.0086154511 -0.00040259461 -0.055583964 -197.59668 0 1074700 -197.59668 -197.59668 -0.0070895853 -0.010739914 -0.0098744734 -0.00065436905 -197.59668 0 1074800 -197.59668 -197.59668 -0.0022846156 -0.003720275 -0.0013561744 -0.0017773973 -197.59668 0 1074842 -197.59668 -197.59668 -0.0035232998 -0.0047433508 -0.00010652601 -0.0057200226 -197.59668 0 Loop time of 28.6435 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.596614718 -197.596676821 -197.596676821 Force two-norm initial, final = 0.0955469 3.55492e-05 Force max component initial, final = 0.0852847 2.33546e-05 Final line search alpha, max atom move = 1 2.33546e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.196 | 26.196 | 26.196 | 0.0 | 91.45 Neigh | 1.0648 | 1.0648 | 1.0648 | 0.0 | 3.72 Comm | 0.4346 | 0.4346 | 0.4346 | 0.0 | 1.52 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.0019298 | 0.0019298 | 0.0019298 | 0.0 | 0.01 Other | | 0.9463 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 100 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 : 1074842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074842 -197.61877 -197.61877 -8.3137907 18.62884 0.51334236 -44.083555 -197.61877 0 1074900 -197.61901 -197.61901 -1.1229161 -0.69241651 -0.45571157 -2.2206203 -197.61901 0 1075000 -197.61902 -197.61902 -0.98349404 -0.1570676 0.0009841215 -2.7943986 -197.61902 0 1075100 -197.61902 -197.61902 -0.63551556 0.082631567 -0.14158635 -1.8475919 -197.61902 0 1075200 -197.61903 -197.61903 -0.059772057 0.059601933 0.13744986 -0.37636796 -197.61903 0 1075300 -197.61903 -197.61903 0.10898457 0.19866134 0.20359173 -0.07529937 -197.61903 0 1075400 -197.61903 -197.61903 0.070037882 0.14587582 0.14324555 -0.07900773 -197.61903 0 1075500 -197.61903 -197.61903 0.041031744 0.10821804 0.097579095 -0.082701906 -197.61903 0 1075600 -197.61903 -197.61903 0.015713327 0.0039224474 0.0042050727 0.03901246 -197.61903 0 1075700 -197.61903 -197.61903 -0.0035381617 -0.0078724892 -0.0049309626 0.0021889667 -197.61903 0 1075788 -197.61903 -197.61903 0.0028423966 -0.0053466113 -0.0041491258 0.018022927 -197.61903 0 Loop time of 31.9649 on 1 procs for 946 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.618768319 -197.619028161 -197.619028161 Force two-norm initial, final = 0.198221 8.17292e-05 Force max component initial, final = 0.179979 7.35852e-05 Final line search alpha, max atom move = 1 7.35852e-05 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.022 | 28.022 | 28.022 | 0.0 | 87.66 Neigh | 2.3912 | 2.3912 | 2.3912 | 0.0 | 7.48 Comm | 0.4839 | 0.4839 | 0.4839 | 0.0 | 1.51 Output | 0.00036478 | 0.00036478 | 0.00036478 | 0.0 | 0.00 Modify | 0.0021212 | 0.0021212 | 0.0021212 | 0.0 | 0.01 Other | | 1.065 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 276 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1075788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075788 -197.65215 -197.65215 -11.384946 29.333924 1.5922248 -65.080987 -197.65215 0 1075800 -197.65259 -197.65259 -7.330438 -10.796974 -24.180024 12.985684 -197.65259 0 1075900 -197.6527 -197.6527 1.0225443 1.2961976 -0.9416282 2.7130634 -197.6527 0 1076000 -197.65272 -197.65272 -0.45124705 -1.1144387 0.72552942 -0.96483194 -197.65272 0 1076100 -197.65272 -197.65272 0.06165072 0.014423178 0.00052910895 0.16999987 -197.65272 0 1076200 -197.65272 -197.65272 -0.0096481599 -0.066815642 0.031654798 0.0062163642 -197.65272 0 1076300 -197.65272 -197.65272 -0.0069944081 0.075091547 -0.022107856 -0.073966915 -197.65272 0 1076400 -197.65272 -197.65272 -0.066952615 -0.055905463 -0.04274913 -0.10220325 -197.65272 0 1076500 -197.65272 -197.65272 0.0043496489 0.0042635502 0.00041735756 0.008368039 -197.65272 0 1076600 -197.65272 -197.65272 -0.014976302 -0.028247006 -0.021686448 0.0050045472 -197.65272 0 1076627 -197.65272 -197.65272 0.0015594331 -0.0090728528 -0.0013618212 0.015112973 -197.65272 0 Loop time of 27.8835 on 1 procs for 839 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.652152395 -197.652724552 -197.652724552 Force two-norm initial, final = 0.295667 7.48262e-05 Force max component initial, final = 0.265678 6.17e-05 Final line search alpha, max atom move = 1 6.17e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.634 | 24.634 | 24.634 | 0.0 | 88.35 Neigh | 1.6175 | 1.6175 | 1.6175 | 0.0 | 5.80 Comm | 0.5309 | 0.5309 | 0.5309 | 0.0 | 1.90 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.001857 | 0.001857 | 0.001857 | 0.0 | 0.01 Other | | 1.099 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 215 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1076627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076627 -197.69591 -197.69591 -14.297381 38.709358 2.6884562 -84.289958 -197.69591 0 1076700 -197.69685 -197.69685 -1.6300279 -2.4912036 -2.0726056 -0.32627453 -197.69685 0 1076800 -197.69689 -197.69689 -2.0413601 1.1590621 -6.2624486 -1.0206939 -197.69689 0 1076900 -197.69689 -197.69689 0.0013614158 -0.27630016 -0.21220026 0.49258467 -197.69689 0 1077000 -197.69689 -197.69689 0.011013274 0.094906877 -0.047379957 -0.014487099 -197.69689 0 1077100 -197.69689 -197.69689 0.11014563 -0.043776884 -0.043929106 0.41814287 -197.69689 0 1077200 -197.69689 -197.69689 0.011381825 0.00062700272 0.0015672059 0.031951265 -197.69689 0 1077300 -197.69689 -197.69689 -0.0095554603 -0.033506184 -0.032836114 0.037675917 -197.69689 0 1077400 -197.69689 -197.69689 0.0078296532 0.0068822987 0.0076272432 0.0089794178 -197.69689 0 1077500 -197.69689 -197.69689 -0.0020609605 -0.004906565 0.0038889396 -0.0051652561 -197.69689 0 1077600 -197.69689 -197.69689 -0.00029515595 -0.00069963769 -7.9212518e-05 -0.00010661764 -197.69689 0 1077700 -197.69689 -197.69689 0.00017265506 0.00016667518 0.00017774737 0.00017354262 -197.69689 0 1077800 -197.69689 -197.69689 -1.5177982e-06 -2.3506854e-06 3.325374e-07 -2.5352465e-06 -197.69689 0 1077900 -197.69689 -197.69689 -2.4213151e-08 3.3294106e-08 -7.3355705e-08 -3.2577853e-08 -197.69689 0 1078000 -197.69689 -197.69689 -7.8698328e-10 3.1645275e-10 -1.2952031e-09 -1.3821995e-09 -197.69689 0 1078058 -197.69689 -197.69689 2.9943588e-10 1.7422899e-10 1.1519061e-09 -4.2782746e-10 -197.69689 0 Loop time of 45.8103 on 1 procs for 1431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.69591431 -197.696892776 -197.696892776 Force two-norm initial, final = 0.384205 5.50368e-12 Force max component initial, final = 0.344051 4.70131e-12 Final line search alpha, max atom move = 1 4.70131e-12 Iterations, force evaluations = 1431 2861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.747 | 41.747 | 41.747 | 0.0 | 91.13 Neigh | 1.1252 | 1.1252 | 1.1252 | 0.0 | 2.46 Comm | 0.89675 | 0.89675 | 0.89675 | 0.0 | 1.96 Output | 0.02098 | 0.02098 | 0.02098 | 0.0 | 0.05 Modify | 0.0031679 | 0.0031679 | 0.0031679 | 0.0 | 0.01 Other | | 2.018 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 172 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1078058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078058 -197.74899 -197.74899 -18.556739 43.232266 3.4970643 -102.39955 -197.74899 0 1078100 -197.7503 -197.7503 4.6172852 15.988739 3.941917 -6.0788008 -197.7503 0 1078200 -197.7504 -197.7504 -0.33137761 -0.82381541 2.8889464 -3.0592638 -197.7504 0 1078300 -197.75042 -197.75042 -1.2908211 -1.8230577 -2.7850067 0.73560101 -197.75042 0 1078400 -197.75044 -197.75044 0.51318174 0.85134783 0.55565945 0.13253794 -197.75044 0 1078500 -197.75044 -197.75044 -0.19019932 0.04141633 -0.034275977 -0.57773832 -197.75044 0 1078600 -197.75044 -197.75044 -0.006663811 -0.032606635 -0.050997056 0.063612258 -197.75044 0 1078700 -197.75044 -197.75044 -0.090748674 -0.065865273 -0.050954403 -0.15542635 -197.75044 0 1078800 -197.75044 -197.75044 -0.022036529 -0.013998746 -0.034037979 -0.01807286 -197.75044 0 1078900 -197.75044 -197.75044 -0.012486955 -0.045451577 -0.00026310502 0.0082538183 -197.75044 0 1079000 -197.75044 -197.75044 0.00070858657 0.0005205278 0.00041627576 0.0011889561 -197.75044 0 1079100 -197.75044 -197.75044 0.0019395269 0.003943452 0.0014602973 0.00041483145 -197.75044 0 1079200 -197.75044 -197.75044 3.7799309e-07 1.7395697e-06 1.7602676e-06 -2.365858e-06 -197.75044 0 1079300 -197.75044 -197.75044 4.5365581e-08 2.0443252e-08 6.8655165e-08 4.6998325e-08 -197.75044 0 1079400 -197.75044 -197.75044 2.8124547e-09 -6.9358381e-10 6.898564e-09 2.2323838e-09 -197.75044 0 1079500 -197.75044 -197.75044 3.0079548e-10 4.1771235e-10 5.0472127e-10 -2.004719e-11 -197.75044 0 1079570 -197.75044 -197.75044 6.8983199e-11 7.3723304e-10 9.6486657e-10 -1.49515e-09 -197.75044 0 Loop time of 49.5074 on 1 procs for 1512 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.748988939 -197.75043703 -197.75043703 Force two-norm initial, final = 0.460454 8.27161e-12 Force max component initial, final = 0.4179 6.10264e-12 Final line search alpha, max atom move = 1 6.10264e-12 Iterations, force evaluations = 1512 3023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.949 | 43.949 | 43.949 | 0.0 | 88.77 Neigh | 2.7636 | 2.7636 | 2.7636 | 0.0 | 5.58 Comm | 0.71453 | 0.71453 | 0.71453 | 0.0 | 1.44 Output | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.00 Modify | 0.023732 | 0.023732 | 0.023732 | 0.0 | 0.05 Other | | 2.056 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 288 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079570 -197.80984 -197.80984 -19.411767 49.856579 6.0407191 -114.1326 -197.80984 0 1079600 -197.81148 -197.81148 -2.6173418 -1.2463752 6.42704 -13.03269 -197.81148 0 1079700 -197.8117 -197.8117 0.13747937 0.09380567 0.20198861 0.11664385 -197.8117 0 1079800 -197.81172 -197.81172 1.2208629 2.0174636 2.9868408 -1.3417155 -197.81172 0 1079900 -197.81172 -197.81172 0.30109016 0.37792096 0.22840458 0.29694493 -197.81172 0 1080000 -197.81172 -197.81172 0.099313245 0.21809004 0.19297977 -0.11313008 -197.81172 0 1080100 -197.81172 -197.81172 0.042870638 0.10001721 0.094752929 -0.066158229 -197.81172 0 1080200 -197.81172 -197.81172 0.073050485 0.15303937 0.16669163 -0.10057955 -197.81172 0 1080300 -197.81172 -197.81172 -0.017415785 -0.010594122 -0.012944906 -0.028708327 -197.81172 0 1080400 -197.81172 -197.81172 -0.00020465746 -0.008075126 0.0096930284 -0.0022318747 -197.81172 0 1080500 -197.81172 -197.81172 0.0032161468 0.004475841 0.005268746 -9.6146651e-05 -197.81172 0 1080600 -197.81172 -197.81172 -0.0066701069 -0.0068670689 -0.0067429727 -0.0064002789 -197.81172 0 1080700 -197.81172 -197.81172 -0.00064886312 -0.00014861429 -0.00086006096 -0.00093791412 -197.81172 0 1080708 -197.81172 -197.81172 -0.0008865502 -0.00041097912 -0.00092870919 -0.0013199623 -197.81172 0 Loop time of 37.4593 on 1 procs for 1138 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.809842212 -197.811724187 -197.811724187 Force two-norm initial, final = 0.516364 9.8948e-06 Force max component initial, final = 0.465687 5.38664e-06 Final line search alpha, max atom move = 1 5.38664e-06 Iterations, force evaluations = 1138 2276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.135 | 34.135 | 34.135 | 0.0 | 91.12 Neigh | 1.5379 | 1.5379 | 1.5379 | 0.0 | 4.11 Comm | 0.41559 | 0.41559 | 0.41559 | 0.0 | 1.11 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.00 Modify | 0.022772 | 0.022772 | 0.022772 | 0.0 | 0.06 Other | | 1.348 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 229 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080708 -197.87646 -197.87646 -20.334351 51.879719 9.0374931 -121.92027 -197.87646 0 1080800 -197.8786 -197.8786 1.239936 5.9845643 1.1453725 -3.4101289 -197.8786 0 1080900 -197.87867 -197.87867 -0.35672685 -0.95288133 0.078557753 -0.19585697 -197.87867 0 1081000 -197.87869 -197.87869 -0.17165311 0.26263692 -0.2070018 -0.57059444 -197.87869 0 1081100 -197.87869 -197.87869 0.28825508 0.32430866 0.082756807 0.45769978 -197.87869 0 1081200 -197.87869 -197.87869 -0.05787873 -0.076932523 -0.079052031 -0.017651635 -197.87869 0 1081300 -197.87869 -197.87869 -0.071489115 -0.13266328 -0.13613242 0.05432836 -197.87869 0 1081400 -197.87869 -197.87869 -0.032464103 -0.072371537 -0.0707232 0.045702427 -197.87869 0 1081500 -197.87869 -197.87869 0.0108031 0.017315023 0.022006851 -0.0069125734 -197.87869 0 1081600 -197.87869 -197.87869 -0.0010773377 -0.0012799965 -0.00091514824 -0.0010368683 -197.87869 0 1081700 -197.87869 -197.87869 0.0016011635 -0.00041869158 0.0031276158 0.0020945662 -197.87869 0 1081741 -197.87869 -197.87869 0.00072411918 0.00096630083 0.0022896732 -0.0010836165 -197.87869 0 Loop time of 33.8954 on 1 procs for 1033 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.876457411 -197.878689725 -197.878689725 Force two-norm initial, final = 0.55014 1.12734e-05 Force max component initial, final = 0.497348 9.3387e-06 Final line search alpha, max atom move = 1 9.3387e-06 Iterations, force evaluations = 1033 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.889 | 29.889 | 29.889 | 0.0 | 88.18 Neigh | 1.7125 | 1.7125 | 1.7125 | 0.0 | 5.05 Comm | 0.62894 | 0.62894 | 0.62894 | 0.0 | 1.86 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.022719 | 0.022719 | 0.022719 | 0.0 | 0.07 Other | | 1.642 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 192 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 : 1081741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081741 -197.94615 -197.94615 -21.592245 49.754929 10.495303 -125.02697 -197.94615 0 1081800 -197.94843 -197.94843 -2.3740673 -6.1733385 -2.3870405 1.4381771 -197.94843 0 1081900 -197.94856 -197.94856 -1.3010315 -0.31386917 -5.1380545 1.5488293 -197.94856 0 1082000 -197.94859 -197.94859 0.73010585 0.56425305 0.82077364 0.80529085 -197.94859 0 1082100 -197.94859 -197.94859 -0.11023867 -0.076787644 -0.069606755 -0.18432161 -197.94859 0 1082200 -197.94859 -197.94859 -0.21927936 -0.080767997 -0.076750581 -0.5003195 -197.94859 0 1082300 -197.94859 -197.94859 -0.21533651 -0.12724133 -0.12855244 -0.39021577 -197.94859 0 1082400 -197.94859 -197.94859 -0.087868356 -0.015016591 -0.096767415 -0.15182106 -197.94859 0 1082500 -197.94859 -197.94859 -0.11626408 -0.13294719 -0.17945761 -0.036387428 -197.94859 0 1082600 -197.94859 -197.94859 -0.059203373 -0.086388891 -0.12365754 0.032436311 -197.94859 0 1082700 -197.94859 -197.94859 -0.042994758 -0.089139922 -0.060299217 0.020454864 -197.94859 0 1082800 -197.94859 -197.94859 -0.15456252 -0.1738393 -0.15247633 -0.13737194 -197.94859 0 1082900 -197.94859 -197.94859 0.010095409 0.017282358 0.006780416 0.0062234537 -197.94859 0 1083000 -197.94859 -197.94859 -0.010668401 -0.013373063 -0.023510071 0.0048779321 -197.94859 0 1083100 -197.94859 -197.94859 -0.0054818329 -0.008205762 -0.0092287787 0.00098904216 -197.94859 0 1083200 -197.94859 -197.94859 0.021977813 0.027375353 0.035853982 0.0027041026 -197.94859 0 1083300 -197.94859 -197.94859 0.0025179623 0.0027034281 0.0023554948 0.002494964 -197.94859 0 1083400 -197.94859 -197.94859 -0.00026670064 -0.0013164031 0.0027470456 -0.0022307443 -197.94859 0 1083500 -197.94859 -197.94859 1.2643766e-07 1.3497586e-07 1.2056898e-07 1.2376813e-07 -197.94859 0 1083600 -197.94859 -197.94859 -1.8028799e-07 -1.8394709e-07 -1.7724217e-07 -1.7967469e-07 -197.94859 0 1083609 -197.94859 -197.94859 -2.9997482e-09 -1.0730292e-08 -6.403877e-08 6.5769817e-08 -197.94859 0 Loop time of 60.2465 on 1 procs for 1868 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.946146328 -197.94859174 -197.94859174 Force two-norm initial, final = 0.559348 3.80825e-10 Force max component initial, final = 0.509904 2.68294e-10 Final line search alpha, max atom move = 1 2.68294e-10 Iterations, force evaluations = 1868 3735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.091 | 55.091 | 55.091 | 0.0 | 91.44 Neigh | 1.9243 | 1.9243 | 1.9243 | 0.0 | 3.19 Comm | 0.85702 | 0.85702 | 0.85702 | 0.0 | 1.42 Output | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.00 Modify | 0.024474 | 0.024474 | 0.024474 | 0.0 | 0.04 Other | | 2.349 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 274 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083609 -198.01576 -198.01576 -22.354498 42.961343 14.625949 -124.65079 -198.01576 0 1083700 -198.01805 -198.01805 0.95143868 -1.1219565 2.1843097 1.7919628 -198.01805 0 1083800 -198.01813 -198.01813 0.50966603 -1.3814899 0.89276611 2.0177219 -198.01813 0 1083900 -198.01818 -198.01818 -0.2666664 -0.16923777 -0.27323892 -0.35752251 -198.01818 0 1084000 -198.01818 -198.01818 -0.66928777 -0.61269891 -0.49625338 -0.89891101 -198.01818 0 1084100 -198.01819 -198.01819 -0.25828015 -0.074777883 -0.06331672 -0.63674585 -198.01819 0 1084200 -198.01819 -198.01819 0.064145276 -0.028306184 0.10240159 0.11834042 -198.01819 0 1084300 -198.01819 -198.01819 -0.10156461 -0.11594949 -0.16535433 -0.023389996 -198.01819 0 1084400 -198.01819 -198.01819 -0.038592268 -0.051830417 -0.080636957 0.01669057 -198.01819 0 1084500 -198.01819 -198.01819 -0.035349884 -0.072380172 -0.078617414 0.044947934 -198.01819 0 1084600 -198.01819 -198.01819 -0.014333281 -0.03700498 -0.034270803 0.02827594 -198.01819 0 1084700 -198.01819 -198.01819 -0.02663793 -0.036839646 -0.028648313 -0.01442583 -198.01819 0 1084800 -198.01819 -198.01819 -0.05215471 -0.076886557 -0.068838753 -0.01073882 -198.01819 0 1084900 -198.01819 -198.01819 -0.027319418 -0.017749646 -0.032601259 -0.031607347 -198.01819 0 1085000 -198.01819 -198.01819 -0.038304228 -0.020828821 -0.059342979 -0.034740884 -198.01819 0 1085100 -198.01819 -198.01819 0.024536798 0.015169163 0.014978889 0.043462342 -198.01819 0 1085200 -198.01819 -198.01819 -0.00050507569 0.0012642456 0.0014815979 -0.0042610706 -198.01819 0 1085259 -198.01819 -198.01819 -0.00068974125 -0.00070387005 -0.00071806844 -0.00064728527 -198.01819 0 Loop time of 53.124 on 1 procs for 1650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.015757003 -198.018186373 -198.018186373 Force two-norm initial, final = 0.549777 5.71708e-06 Force max component initial, final = 0.508253 2.92727e-06 Final line search alpha, max atom move = 1 2.92727e-06 Iterations, force evaluations = 1650 3300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.087 | 48.087 | 48.087 | 0.0 | 90.52 Neigh | 1.8235 | 1.8235 | 1.8235 | 0.0 | 3.43 Comm | 1.1195 | 1.1195 | 1.1195 | 0.0 | 2.11 Output | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.00 Modify | 0.0036755 | 0.0036755 | 0.0036755 | 0.0 | 0.01 Other | | 2.09 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 230 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085259 -198.08154 -198.08154 -20.416065 34.858861 18.519196 -114.62625 -198.08154 0 1085300 -198.08337 -198.08337 -6.3193848 -18.359644 -5.1788909 4.5803806 -198.08337 0 1085400 -198.08361 -198.08361 -3.0478986 -4.507314 -0.031495954 -4.6048859 -198.08361 0 1085500 -198.08367 -198.08367 -0.005231209 -1.1710373 0.60193224 0.55341148 -198.08367 0 1085600 -198.08369 -198.08369 -0.80276163 0.13459341 -1.1751262 -1.3677521 -198.08369 0 1085700 -198.08369 -198.08369 0.1980704 0.033931161 0.075875965 0.48440407 -198.08369 0 1085800 -198.08369 -198.08369 0.35959764 0.45632874 0.11756453 0.50489964 -198.08369 0 1085900 -198.08369 -198.08369 0.15087659 0.085791087 0.049489974 0.3173487 -198.08369 0 1086000 -198.08369 -198.08369 0.39217776 0.38855976 0.34025679 0.44771672 -198.08369 0 1086100 -198.08369 -198.08369 0.04516745 0.0045511653 -0.01704639 0.14799758 -198.08369 0 1086200 -198.08369 -198.08369 0.00073474683 -0.037085376 -0.005217064 0.044506681 -198.08369 0 1086300 -198.08369 -198.08369 0.098351445 0.10662143 0.049298239 0.13913466 -198.08369 0 1086400 -198.08369 -198.08369 -0.0021006293 -0.012771561 -0.0060667914 0.012536464 -198.08369 0 1086500 -198.08369 -198.08369 0.0093489703 0.018885561 0.0083760008 0.00078534874 -198.08369 0 1086600 -198.08369 -198.08369 -0.17828545 -0.27799721 -0.15634863 -0.1005105 -198.08369 0 1086700 -198.08369 -198.08369 -0.00074383924 -0.0010629887 -0.00020742105 -0.00096110794 -198.08369 0 1086800 -198.08369 -198.08369 0.00042774534 0.0013949871 0.0014692091 -0.0015809602 -198.08369 0 1086900 -198.08369 -198.08369 -4.9120731e-06 -4.8942335e-06 -4.9409021e-06 -4.9010838e-06 -198.08369 0 1087000 -198.08369 -198.08369 -1.2868002e-09 2.0030487e-08 -3.0160657e-08 6.2697693e-09 -198.08369 0 1087100 -198.08369 -198.08369 -3.5248357e-10 3.068715e-10 3.5438231e-10 -1.7187045e-09 -198.08369 0 1087200 -198.08369 -198.08369 2.7291402e-10 -8.5918486e-10 1.1012582e-10 1.5678011e-09 -198.08369 0 1087208 -198.08369 -198.08369 -3.5460425e-10 5.5150794e-11 -3.5031055e-10 -7.68653e-10 -198.08369 0 Loop time of 62.3792 on 1 procs for 1949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.081539133 -198.083690569 -198.083690569 Force two-norm initial, final = 0.502747 4.2524e-12 Force max component initial, final = 0.467276 3.13438e-12 Final line search alpha, max atom move = 1 3.13438e-12 Iterations, force evaluations = 1949 3898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.668 | 56.668 | 56.668 | 0.0 | 90.84 Neigh | 2.285 | 2.285 | 2.285 | 0.0 | 3.66 Comm | 0.89624 | 0.89624 | 0.89624 | 0.0 | 1.44 Output | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.00 Modify | 0.020631 | 0.020631 | 0.020631 | 0.0 | 0.03 Other | | 2.509 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 286 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087208 -198.13943 -198.13943 -18.497075 22.513618 23.431769 -101.43661 -198.13943 0 1087300 -198.14108 -198.14108 1.9488876 -0.99983869 6.1136374 0.73286416 -198.14108 0 1087400 -198.14112 -198.14112 2.9048321 5.2942683 1.5034925 1.9167355 -198.14112 0 1087500 -198.14112 -198.14112 0.23335628 0.20164843 0.361923 0.13649741 -198.14112 0 1087600 -198.14113 -198.14113 0.49844849 0.34101177 0.47041852 0.68391517 -198.14113 0 1087700 -198.14113 -198.14113 -0.12893101 -0.28598401 -0.18914272 0.088333705 -198.14113 0 1087800 -198.14113 -198.14113 -0.10174024 -0.041273398 -0.076484689 -0.18746264 -198.14113 0 1087900 -198.14113 -198.14113 0.036363478 0.063877294 0.011039767 0.034173373 -198.14113 0 1088000 -198.14113 -198.14113 0.0030081428 0.0033502487 0.0032711739 0.0024030058 -198.14113 0 1088100 -198.14113 -198.14113 0.00091919337 0.00026819259 0.00037784434 0.0021115432 -198.14113 0 1088200 -198.14113 -198.14113 -0.00021148127 -0.00041691533 -0.0009152012 0.00069767273 -198.14113 0 1088300 -198.14113 -198.14113 -1.3353924e-05 3.2312683e-05 4.4308794e-05 -0.00011668325 -198.14113 0 1088400 -198.14113 -198.14113 1.0522837e-08 -7.8477186e-07 8.3991361e-07 -2.3573232e-08 -198.14113 0 1088411 -198.14113 -198.14113 -4.1253121e-09 6.6670207e-09 1.0843085e-08 -2.9886042e-08 -198.14113 0 Loop time of 38.4776 on 1 procs for 1203 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.13943415 -198.141125475 -198.141125475 Force two-norm initial, final = 0.441664 8.53286e-10 Force max component initial, final = 0.413479 2.25762e-10 Final line search alpha, max atom move = 1 2.25762e-10 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.125 | 35.125 | 35.125 | 0.0 | 91.29 Neigh | 1.2436 | 1.2436 | 1.2436 | 0.0 | 3.23 Comm | 0.45932 | 0.45932 | 0.45932 | 0.0 | 1.19 Output | 0.00051737 | 0.00051737 | 0.00051737 | 0.0 | 0.00 Modify | 0.019065 | 0.019065 | 0.019065 | 0.0 | 0.05 Other | | 1.63 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 166 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 : 1088411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088411 -198.18567 -198.18567 -14.656531 7.3750356 28.719251 -80.063878 -198.18567 0 1088500 -198.1867 -198.1867 1.7079351 0.36878507 1.7306751 3.0243452 -198.1867 0 1088600 -198.18673 -198.18673 1.9033328 3.9095699 -0.89210272 2.6925313 -198.18673 0 1088700 -198.18674 -198.18674 -0.20700575 -0.69251693 -0.55138053 0.62288022 -198.18674 0 1088800 -198.18674 -198.18674 -0.33307453 -0.018105462 -0.090420209 -0.89069791 -198.18674 0 1088900 -198.18674 -198.18674 -0.26676482 -0.16526227 -0.13692264 -0.49810955 -198.18674 0 1089000 -198.18674 -198.18674 -0.1629832 -0.10571832 -0.10795693 -0.27527436 -198.18674 0 1089100 -198.18674 -198.18674 0.0031193899 0.015568883 0.015639657 -0.02185037 -198.18674 0 1089200 -198.18674 -198.18674 0.0067193125 -0.031539757 3.207885e-05 0.051665615 -198.18674 0 1089300 -198.18674 -198.18674 -0.0079942235 -0.0044178498 -0.0047536701 -0.014811151 -198.18674 0 1089400 -198.18674 -198.18674 5.5671114e-05 3.3046222e-05 7.3877821e-05 6.0089298e-05 -198.18674 0 1089500 -198.18674 -198.18674 1.1738411e-05 1.3550075e-05 1.3280992e-05 8.3841651e-06 -198.18674 0 1089600 -198.18674 -198.18674 3.3039261e-09 9.4620048e-09 -8.2220227e-09 8.6717963e-09 -198.18674 0 1089696 -198.18674 -198.18674 1.1944396e-10 3.1303713e-10 3.633523e-10 -3.1805754e-10 -198.18674 0 Loop time of 40.9054 on 1 procs for 1285 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.185668496 -198.186740224 -198.186740224 Force two-norm initial, final = 0.353904 3.81421e-12 Force max component initial, final = 0.326296 1.48043e-12 Final line search alpha, max atom move = 1 1.48043e-12 Iterations, force evaluations = 1285 2569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.797 | 37.797 | 37.797 | 0.0 | 92.40 Neigh | 1.1291 | 1.1291 | 1.1291 | 0.0 | 2.76 Comm | 0.68475 | 0.68475 | 0.68475 | 0.0 | 1.67 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.023235 | 0.023235 | 0.023235 | 0.0 | 0.06 Other | | 1.271 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 160 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 : 1089696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089696 -198.21727 -198.21727 -9.7017722 -9.6079306 33.342249 -52.839635 -198.21727 0 1089700 -198.2174 -198.2174 28.88495 44.147412 26.3095 16.197938 -198.2174 0 1089800 -198.21775 -198.21775 1.3707268 1.0976613 1.3119158 1.7026033 -198.21775 0 1089900 -198.21778 -198.21778 -0.42003099 -0.099213215 -0.18609382 -0.97478595 -198.21778 0 1090000 -198.21778 -198.21778 0.47876821 0.74892656 -0.33431985 1.0216979 -198.21778 0 1090100 -198.21778 -198.21778 0.10976707 0.084767035 0.05167662 0.19285756 -198.21778 0 1090200 -198.21778 -198.21778 0.01885233 0.016792981 0.016943356 0.022820654 -198.21778 0 1090300 -198.21778 -198.21778 -0.037527876 -0.0038367512 -0.04820565 -0.060541226 -198.21778 0 1090400 -198.21778 -198.21778 -0.0024398402 0.06780151 -0.10315601 0.028034976 -198.21778 0 1090500 -198.21778 -198.21778 0.0019696729 0.024874476 -0.011515602 -0.007449855 -198.21778 0 1090600 -198.21778 -198.21778 -0.00019119771 0.006224041 -0.0036613336 -0.0031363005 -198.21778 0 1090700 -198.21778 -198.21778 0.0043475594 0.0057329608 0.0026210804 0.0046886372 -198.21778 0 1090790 -198.21778 -198.21778 4.0465864e-05 -0.0016412141 0.001146675 0.00061593666 -198.21778 0 Loop time of 36.0724 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 = -198.217270089 -198.217784468 -198.217784468 Force two-norm initial, final = 0.261392 8.59483e-06 Force max component initial, final = 0.215314 6.68738e-06 Final line search alpha, max atom move = 1 6.68738e-06 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.177 | 32.177 | 32.177 | 0.0 | 89.20 Neigh | 1.9661 | 1.9661 | 1.9661 | 0.0 | 5.45 Comm | 0.64006 | 0.64006 | 0.64006 | 0.0 | 1.77 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.0024319 | 0.0024319 | 0.0024319 | 0.0 | 0.01 Other | | 1.286 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 252 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090790 -198.23292 -198.23292 -2.8785718 -24.552604 37.948091 -22.031202 -198.23292 0 1090800 -198.23303 -198.23303 -1.1510564 -6.8675254 0.25482081 3.1595354 -198.23303 0 1090900 -198.23306 -198.23306 0.23006017 0.48190202 0.1127155 0.095562996 -198.23306 0 1091000 -198.23306 -198.23306 -0.092510117 0.032864985 -0.030849161 -0.27954617 -198.23306 0 1091100 -198.23306 -198.23306 -0.4131858 -0.8456562 -0.34557371 -0.048327473 -198.23306 0 1091200 -198.23306 -198.23306 -0.30033125 -0.44730789 -0.60795905 0.1542732 -198.23306 0 1091300 -198.23306 -198.23306 -0.023350335 -0.14101718 -0.17633127 0.24729745 -198.23306 0 1091400 -198.23306 -198.23306 0.0072419574 0.0024516733 0.016434868 0.0028393308 -198.23306 0 1091475 -198.23306 -198.23306 -0.0024734481 -0.00012271884 -0.0036617954 -0.0036358302 -198.23306 0 Loop time of 21.5798 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.232919258 -198.233063212 -198.233063212 Force two-norm initial, final = 0.206099 3.26052e-05 Force max component initial, final = 0.154618 1.4916e-05 Final line search alpha, max atom move = 1 1.4916e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.771 | 19.771 | 19.771 | 0.0 | 91.62 Neigh | 0.49223 | 0.49223 | 0.49223 | 0.0 | 2.28 Comm | 0.44329 | 0.44329 | 0.44329 | 0.0 | 2.05 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0015037 | 0.0015037 | 0.0015037 | 0.0 | 0.01 Other | | 0.8714 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 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 : 1091475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091475 -198.23312 -198.23312 0.70954976 -40.210897 39.519335 2.8202108 -198.23312 0 1091500 -198.23318 -198.23318 0.17697549 0.36376742 -0.038359522 0.20551856 -198.23318 0 1091600 -198.23318 -198.23318 1.1957436 1.771546 2.1993455 -0.38366078 -198.23318 0 1091700 -198.23319 -198.23319 -0.075753716 -0.022424182 -0.021513185 -0.18332378 -198.23319 0 1091800 -198.23319 -198.23319 -0.13689496 -0.084850277 -0.088396397 -0.23743819 -198.23319 0 1091900 -198.23319 -198.23319 -0.03680367 -0.045392294 -0.02897873 -0.036039987 -198.23319 0 1092000 -198.23319 -198.23319 -0.017542302 0.081909768 0.04964341 -0.18418008 -198.23319 0 1092100 -198.23319 -198.23319 -0.0030097282 -0.0014762766 -0.0026027689 -0.0049501392 -198.23319 0 1092200 -198.23319 -198.23319 -2.7737771e-05 -0.00027953782 0.00077207041 -0.0005757459 -198.23319 0 1092300 -198.23319 -198.23319 0.00024731985 0.00013038857 0.0001982413 0.00041332968 -198.23319 0 1092333 -198.23319 -198.23319 1.537098e-05 8.6368822e-05 -9.8966889e-05 5.8711007e-05 -198.23319 0 Loop time of 26.7893 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.23311911 -198.233186116 -198.233186116 Force two-norm initial, final = 0.230076 7.85291e-07 Force max component initial, final = 0.163831 4.03071e-07 Final line search alpha, max atom move = 1 4.03071e-07 Iterations, force evaluations = 858 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.94 | 24.94 | 24.94 | 0.0 | 93.10 Neigh | 0.29647 | 0.29647 | 0.29647 | 0.0 | 1.11 Comm | 0.44077 | 0.44077 | 0.44077 | 0.0 | 1.65 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0018976 | 0.0018976 | 0.0018976 | 0.0 | 0.01 Other | | 1.11 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1092333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092333 -198.22002 -198.22002 2.4592466 -55.911605 41.555987 21.733358 -198.22002 0 1092400 -198.22017 -198.22017 -0.70452931 -1.9086093 1.0431177 -1.2480964 -198.22017 0 1092500 -198.22017 -198.22017 0.42979478 0.53842625 0.19942599 0.5515321 -198.22017 0 1092600 -198.22017 -198.22017 0.33912334 0.096307518 0.11120155 0.80986096 -198.22017 0 1092700 -198.22017 -198.22017 0.059435098 0.12511194 0.079626519 -0.026433171 -198.22017 0 1092800 -198.22017 -198.22017 0.02719376 0.019186509 0.0045985254 0.057796246 -198.22017 0 1092900 -198.22017 -198.22017 -0.006106342 -0.0041399402 -0.00042156333 -0.013757522 -198.22017 0 1093000 -198.22017 -198.22017 0.00047934265 0.00075732654 0.00021028808 0.00047041332 -198.22017 0 1093069 -198.22017 -198.22017 3.4912073e-05 3.6342219e-05 3.2526838e-05 3.5867163e-05 -198.22017 0 Loop time of 22.9194 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.22001987 -198.22017257 -198.22017257 Force two-norm initial, final = 0.297931 9.2125e-07 Force max component initial, final = 0.22778 2.10016e-07 Final line search alpha, max atom move = 0.5 1.05008e-07 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.528 | 21.528 | 21.528 | 0.0 | 93.93 Neigh | 0.33273 | 0.33273 | 0.33273 | 0.0 | 1.45 Comm | 0.31879 | 0.31879 | 0.31879 | 0.0 | 1.39 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0015805 | 0.0015805 | 0.0015805 | 0.0 | 0.01 Other | | 0.7383 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 1093069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093069 -198.1969 -198.1969 5.5001853 -63.854059 41.061472 39.293143 -198.1969 0 1093100 -198.19721 -198.19721 3.3809996 4.3108345 -1.7931064 7.6252705 -198.19721 0 1093200 -198.19724 -198.19724 -1.4506759 -0.16601161 -0.60128062 -3.5847354 -198.19724 0 1093300 -198.19724 -198.19724 0.018940636 -0.15095238 -0.089190946 0.29696523 -198.19724 0 1093400 -198.19724 -198.19724 -0.14028577 -0.10214736 -0.14163564 -0.17707432 -198.19724 0 1093500 -198.19724 -198.19724 -0.0058848093 -0.0018306933 -0.0052482942 -0.01057544 -198.19724 0 1093600 -198.19724 -198.19724 -0.035707691 -0.03442821 -0.063734251 -0.0089606114 -198.19724 0 1093700 -198.19724 -198.19724 0.0020720843 0.036005722 0.03288823 -0.062677699 -198.19724 0 1093800 -198.19724 -198.19724 -0.0018736412 -0.019976979 -0.016084492 0.030440547 -198.19724 0 1093900 -198.19724 -198.19724 0.0012283984 0.0026581817 0.0032265816 -0.002199568 -198.19724 0 1094000 -198.19724 -198.19724 -0.00020838885 -0.00026603635 -6.7059283e-05 -0.00029207092 -198.19724 0 1094100 -198.19724 -198.19724 9.6968623e-05 4.8832315e-05 0.00013071024 0.00011136331 -198.19724 0 1094119 -198.19724 -198.19724 -3.084413e-05 -2.9052849e-05 -5.5783702e-05 -7.6958391e-06 -198.19724 0 Loop time of 33.1546 on 1 procs for 1050 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196901219 -198.197241307 -198.197241307 Force two-norm initial, final = 0.349872 3.34294e-07 Force max component initial, final = 0.260144 2.27213e-07 Final line search alpha, max atom move = 1 2.27213e-07 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.666 | 30.666 | 30.666 | 0.0 | 92.49 Neigh | 0.66959 | 0.66959 | 0.66959 | 0.0 | 2.02 Comm | 0.54203 | 0.54203 | 0.54203 | 0.0 | 1.63 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.0023687 | 0.0023687 | 0.0023687 | 0.0 | 0.01 Other | | 1.274 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1094119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094119 -198.16774 -198.16774 9.8009508 -64.476574 40.873675 53.005751 -198.16774 0 1094200 -198.16823 -198.16823 0.81536114 4.6299342 -2.872705 0.68885414 -198.16823 0 1094300 -198.16825 -198.16825 0.89752886 1.474957 0.013286769 1.2043428 -198.16825 0 1094400 -198.16825 -198.16825 0.0029859221 0.06162152 0.045663356 -0.098327109 -198.16825 0 1094500 -198.16825 -198.16825 -0.0023002422 -0.048910788 0.14403581 -0.10202575 -198.16825 0 1094600 -198.16825 -198.16825 0.010100046 0.045848963 0.010002948 -0.025551772 -198.16825 0 1094700 -198.16825 -198.16825 0.00052166908 0.0031404235 -0.00030209138 -0.0012733249 -198.16825 0 1094794 -198.16825 -198.16825 -0.0003534904 0.0020488062 -0.0012343766 -0.0018749008 -198.16825 0 Loop time of 22.119 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 = -198.167737295 -198.168252285 -198.168252285 Force two-norm initial, final = 0.381068 2.627e-05 Force max component initial, final = 0.262692 8.35117e-06 Final line search alpha, max atom move = 1 8.35117e-06 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.078 | 20.078 | 20.078 | 0.0 | 90.77 Neigh | 1.0131 | 1.0131 | 1.0131 | 0.0 | 4.58 Comm | 0.29455 | 0.29455 | 0.29455 | 0.0 | 1.33 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0015497 | 0.0015497 | 0.0015497 | 0.0 | 0.01 Other | | 0.7312 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 128 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 : 1094794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094794 -198.13628 -198.13628 10.661914 -61.965368 37.118957 56.832152 -198.13628 0 1094800 -198.13667 -198.13667 0.43367304 4.233886 0.32083641 -3.2537033 -198.13667 0 1094900 -198.13684 -198.13684 -0.66259771 1.0543916 0.58342587 -3.6256106 -198.13684 0 1095000 -198.13685 -198.13685 0.051344501 0.017728626 0.021146156 0.11515872 -198.13685 0 1095100 -198.13685 -198.13685 -0.12043388 -0.076197124 -0.084410698 -0.20069383 -198.13685 0 1095200 -198.13685 -198.13685 0.016474736 -0.2820556 -0.074339413 0.40581922 -198.13685 0 1095300 -198.13685 -198.13685 -0.091086316 -0.16926765 -0.022859622 -0.081131671 -198.13685 0 1095400 -198.13685 -198.13685 0.0066269881 -0.00014808356 0.017176997 0.0028520508 -198.13685 0 1095500 -198.13685 -198.13685 3.8229596e-05 8.2741766e-05 -4.1805676e-06 3.6127591e-05 -198.13685 0 1095512 -198.13685 -198.13685 -1.2341507e-06 -1.673567e-06 -1.3587239e-06 -6.701612e-07 -198.13685 0 Loop time of 23.5447 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.136280179 -198.13685348 -198.13685348 Force two-norm initial, final = 0.37735 6.66408e-07 Force max component initial, final = 0.252482 1.5217e-07 Final line search alpha, max atom move = 0.5 7.60852e-08 Iterations, force evaluations = 718 1435 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.166 | 21.166 | 21.166 | 0.0 | 89.90 Neigh | 1.0095 | 1.0095 | 1.0095 | 0.0 | 4.29 Comm | 0.32037 | 0.32037 | 0.32037 | 0.0 | 1.36 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.02192 | 0.02192 | 0.02192 | 0.0 | 0.09 Other | | 1.026 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 148 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 : 1095512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095512 -198.10593 -198.10593 10.609567 -55.968891 31.491897 56.305695 -198.10593 0 1095600 -198.10645 -198.10645 -1.823892 1.3007157 -1.3191539 -5.4532378 -198.10645 0 1095700 -198.10646 -198.10646 -0.24522985 -0.21314772 -0.39463755 -0.12790428 -198.10646 0 1095800 -198.10646 -198.10646 0.20933769 0.80040586 -0.071362965 -0.10102982 -198.10646 0 1095900 -198.10646 -198.10646 -0.058708276 -0.024500708 0.06022089 -0.21184501 -198.10646 0 1096000 -198.10646 -198.10646 -0.030521839 -0.12419535 0.1103562 -0.077726368 -198.10646 0 1096100 -198.10646 -198.10646 0.015649266 0.012088877 0.017809174 0.017049747 -198.10646 0 1096200 -198.10646 -198.10646 -0.0020884131 -0.0023817437 -0.0014544984 -0.0024289972 -198.10646 0 1096300 -198.10646 -198.10646 -0.0011559473 -0.0009809433 -0.0014340253 -0.0010528734 -198.10646 0 1096400 -198.10646 -198.10646 -5.8141091e-07 -7.0968483e-07 -2.1203757e-07 -8.2251033e-07 -198.10646 0 1096500 -198.10646 -198.10646 -5.579271e-07 -9.5612666e-07 -2.8350133e-07 -4.3415329e-07 -198.10646 0 1096600 -198.10646 -198.10646 8.2320497e-09 2.307693e-08 -1.3046794e-08 1.4666013e-08 -198.10646 0 1096700 -198.10646 -198.10646 3.7623195e-10 4.1788124e-10 8.5050288e-10 -1.3968826e-10 -198.10646 0 1096800 -198.10646 -198.10646 3.266938e-10 -8.8930012e-10 1.0905953e-09 7.7878627e-10 -198.10646 0 1096816 -198.10646 -198.10646 3.0712307e-10 -1.0512594e-10 2.5471002e-09 -1.5206051e-09 -198.10646 0 Loop time of 41.5361 on 1 procs for 1304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.105934727 -198.106463487 -198.106463487 Force two-norm initial, final = 0.350929 1.27926e-11 Force max component initial, final = 0.229444 1.03784e-11 Final line search alpha, max atom move = 1 1.03784e-11 Iterations, force evaluations = 1304 2607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.444 | 38.444 | 38.444 | 0.0 | 92.56 Neigh | 0.90831 | 0.90831 | 0.90831 | 0.0 | 2.19 Comm | 0.45472 | 0.45472 | 0.45472 | 0.0 | 1.09 Output | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.00 Modify | 0.019213 | 0.019213 | 0.019213 | 0.0 | 0.05 Other | | 1.709 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 120 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 : 1096816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096816 -198.07939 -198.07939 10.178599 -46.239117 26.257115 50.5178 -198.07939 0 1096900 -198.07977 -198.07977 1.2547378 0.86213416 1.0390109 1.8630683 -198.07977 0 1097000 -198.07979 -198.07979 -0.55974796 -0.72560047 0.27683401 -1.2304774 -198.07979 0 1097100 -198.07979 -198.07979 -0.070042707 -0.22386024 -0.081165417 0.094897539 -198.07979 0 1097200 -198.07979 -198.07979 0.0090361714 0.010044357 0.037987521 -0.020923364 -198.07979 0 1097300 -198.07979 -198.07979 -0.067504645 -0.026811863 -0.10349254 -0.072209526 -198.07979 0 1097400 -198.07979 -198.07979 0.013012432 -0.012985911 0.018633078 0.033390128 -198.07979 0 1097500 -198.07979 -198.07979 0.0038396562 0.0083708668 -0.0059079165 0.0090560184 -198.07979 0 1097600 -198.07979 -198.07979 -4.5140285e-06 0.00023864666 4.8893034e-05 -0.00030108178 -198.07979 0 1097700 -198.07979 -198.07979 -1.0520364e-06 -1.0139836e-06 -1.0739244e-06 -1.0682011e-06 -198.07979 0 1097702 -198.07979 -198.07979 1.5181333e-07 1.4113863e-07 1.5110927e-07 1.6319209e-07 -198.07979 0 Loop time of 29.0747 on 1 procs for 886 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.079386351 -198.079791713 -198.079791713 Force two-norm initial, final = 0.30151 3.02876e-09 Force max component initial, final = 0.205879 7.99045e-10 Final line search alpha, max atom move = 0.5 3.99522e-10 Iterations, force evaluations = 886 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.683 | 25.683 | 25.683 | 0.0 | 88.33 Neigh | 1.6164 | 1.6164 | 1.6164 | 0.0 | 5.56 Comm | 0.50983 | 0.50983 | 0.50983 | 0.0 | 1.75 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.022293 | 0.022293 | 0.022293 | 0.0 | 0.08 Other | | 1.243 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 171 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 : 1097702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097702 -198.05873 -198.05873 8.246366 -34.576225 19.89671 39.418613 -198.05873 0 1097800 -198.05898 -198.05898 0.14674969 0.44891678 0.034153338 -0.042821042 -198.05898 0 1097900 -198.05899 -198.05899 0.049809377 0.07535442 0.050321627 0.023752084 -198.05899 0 1098000 -198.05899 -198.05899 0.018258694 0.0052111915 -0.0066821304 0.056247021 -198.05899 0 1098100 -198.05899 -198.05899 0.01518624 0.024402515 0.018648776 0.0025074279 -198.05899 0 1098200 -198.05899 -198.05899 9.3073696e-05 0.00035243139 0.0020967382 -0.0021699485 -198.05899 0 1098300 -198.05899 -198.05899 -0.0004263984 -0.00040305554 0.00020989796 -0.0010860376 -198.05899 0 1098354 -198.05899 -198.05899 -6.395902e-06 -2.1088333e-06 7.5564109e-07 -1.7834514e-05 -198.05899 0 Loop time of 21.0507 on 1 procs for 652 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.058734233 -198.05898623 -198.05898623 Force two-norm initial, final = 0.230647 1.12314e-07 Force max component initial, final = 0.16066 7.26841e-08 Final line search alpha, max atom move = 1 7.26841e-08 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.393 | 19.393 | 19.393 | 0.0 | 92.12 Neigh | 0.7505 | 0.7505 | 0.7505 | 0.0 | 3.57 Comm | 0.26496 | 0.26496 | 0.26496 | 0.0 | 1.26 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 0.01 Other | | 0.6406 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1098354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098354 -198.0455 -198.0455 4.730963 -22.760892 11.696736 25.257045 -198.0455 0 1098400 -198.04559 -198.04559 3.5889939 6.1864366 2.3581718 2.2223734 -198.04559 0 1098500 -198.0456 -198.0456 1.2972817 1.6691512 1.1714199 1.0512742 -198.0456 0 1098600 -198.0456 -198.0456 -0.044441837 -0.10213753 0.10266244 -0.13385042 -198.0456 0 1098700 -198.0456 -198.0456 -0.010160121 0.029356864 -0.031609862 -0.028227365 -198.0456 0 1098800 -198.0456 -198.0456 0.0078998614 0.014712497 0.0065584875 0.0024286 -198.0456 0 1098900 -198.0456 -198.0456 0.0051152854 0.0026323078 -0.00031681514 0.013030364 -198.0456 0 1099000 -198.0456 -198.0456 0.0008860929 -0.0019592746 -0.0065607211 0.011178274 -198.0456 0 1099100 -198.0456 -198.0456 0.0019837614 0.010483604 0.0079205183 -0.012452838 -198.0456 0 1099171 -198.0456 -198.0456 -9.1832918e-05 -8.6947054e-05 -5.6056233e-05 -0.00013249547 -198.0456 0 Loop time of 25.9149 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.045497798 -198.045599669 -198.045599669 Force two-norm initial, final = 0.147919 8.08957e-07 Force max component initial, final = 0.10295 5.40038e-07 Final line search alpha, max atom move = 1 5.40038e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.958 | 23.958 | 23.958 | 0.0 | 92.45 Neigh | 0.55908 | 0.55908 | 0.55908 | 0.0 | 2.16 Comm | 0.3034 | 0.3034 | 0.3034 | 0.0 | 1.17 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.01 Other | | 1.092 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 1099171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099171 -198.04051 -198.04051 1.6849375 -8.4210571 3.9536536 9.522216 -198.04051 0 1099200 -198.04052 -198.04052 -0.61417299 0.087817385 -0.42393745 -1.5063989 -198.04052 0 1099300 -198.04053 -198.04053 -0.015332828 -0.10887148 -0.088761532 0.15163453 -198.04053 0 1099400 -198.04053 -198.04053 -0.10344139 -0.028959325 -0.16082732 -0.12053752 -198.04053 0 1099500 -198.04053 -198.04053 -0.00023709076 -0.0015823668 0.0005926454 0.00027844914 -198.04053 0 1099600 -198.04053 -198.04053 -0.0048586952 0.017584895 -0.017717917 -0.014443063 -198.04053 0 1099700 -198.04053 -198.04053 0.0037610691 0.0084041773 0.0023377787 0.00054125141 -198.04053 0 1099800 -198.04053 -198.04053 9.5800027e-06 5.2949418e-06 -3.0774672e-05 5.4219738e-05 -198.04053 0 1099900 -198.04053 -198.04053 2.5955813e-05 3.3137312e-05 1.5397178e-05 2.933295e-05 -198.04053 0 1100000 -198.04053 -198.04053 2.5001606e-08 8.3839985e-09 3.3155244e-08 3.3465576e-08 -198.04053 0 1100100 -198.04053 -198.04053 2.4891996e-08 6.5906801e-08 6.5553918e-09 2.2137935e-09 -198.04053 0 1100200 -198.04053 -198.04053 3.836958e-09 4.0532793e-09 3.215524e-09 4.2420707e-09 -198.04053 0 1100248 -198.04053 -198.04053 5.0419646e-09 9.3532815e-09 1.757152e-10 5.596897e-09 -198.04053 0 Loop time of 33.4705 on 1 procs for 1077 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.040507837 -198.040526474 -198.040526474 Force two-norm initial, final = 0.0548845 5.29247e-11 Force max component initial, final = 0.0388152 3.81287e-11 Final line search alpha, max atom move = 1 3.81287e-11 Iterations, force evaluations = 1077 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.185 | 31.185 | 31.185 | 0.0 | 93.17 Neigh | 0.17384 | 0.17384 | 0.17384 | 0.0 | 0.52 Comm | 0.49011 | 0.49011 | 0.49011 | 0.0 | 1.46 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.018798 | 0.018798 | 0.018798 | 0.0 | 0.06 Other | | 1.602 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1100248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100248 -198.04426 -198.04426 -1.8534247 6.0813295 -4.1827553 -7.4588483 -198.04426 0 1100300 -198.04427 -198.04427 0.20390931 0.12113166 0.60424362 -0.11364735 -198.04427 0 1100400 -198.04427 -198.04427 0.044862766 0.046935843 0.048146053 0.039506403 -198.04427 0 1100500 -198.04427 -198.04427 0.022463329 0.015023927 -0.0069976616 0.059363722 -198.04427 0 1100600 -198.04427 -198.04427 -0.014341598 0.086275503 -0.0083128129 -0.12098748 -198.04427 0 1100700 -198.04427 -198.04427 -0.016600163 0.0038555136 -0.00058294409 -0.053073059 -198.04427 0 1100800 -198.04427 -198.04427 -0.0022764803 0.0033628341 0.0021355413 -0.012327816 -198.04427 0 1100900 -198.04427 -198.04427 0.0015985997 0.0056113173 0.0047519396 -0.0055674578 -198.04427 0 1100996 -198.04427 -198.04427 2.4479168e-05 3.4872077e-05 -2.5272928e-05 6.3838354e-05 -198.04427 0 Loop time of 23.3058 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 = -198.044255664 -198.044266812 -198.044266812 Force two-norm initial, final = 0.0432144 3.63866e-06 Force max component initial, final = 0.0304048 8.4992e-07 Final line search alpha, max atom move = 1 8.4992e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.004 | 22.004 | 22.004 | 0.0 | 94.42 Neigh | 0.14072 | 0.14072 | 0.14072 | 0.0 | 0.60 Comm | 0.26923 | 0.26923 | 0.26923 | 0.0 | 1.16 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0017161 | 0.0017161 | 0.0017161 | 0.0 | 0.01 Other | | 0.8894 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 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 : 1100996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100996 -198.05642 -198.05642 -4.4433676 18.654999 -10.309392 -21.67571 -198.05642 0 1101000 -198.05645 -198.05645 23.164642 27.282194 17.641213 24.570521 -198.05645 0 1101100 -198.05649 -198.05649 -0.13682625 0.92235713 0.0017646477 -1.3346005 -198.05649 0 1101200 -198.0565 -198.0565 0.22052496 0.084853462 0.23636268 0.34035874 -198.0565 0 1101300 -198.0565 -198.0565 0.0028405513 0.069140963 -0.03669994 -0.02391937 -198.0565 0 1101400 -198.0565 -198.0565 -0.060689011 0.015030315 -0.076316875 -0.12078047 -198.0565 0 1101500 -198.0565 -198.0565 6.8638858e-06 1.0873854e-05 7.7049938e-06 2.0128098e-06 -198.0565 0 1101600 -198.0565 -198.0565 9.7147322e-08 6.4684883e-08 1.0241998e-07 1.2433711e-07 -198.0565 0 1101611 -198.0565 -198.0565 8.2997524e-09 8.5049461e-09 3.6058659e-09 1.2788445e-08 -198.0565 0 Loop time of 19.5286 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 = -198.056415523 -198.056495522 -198.056495522 Force two-norm initial, final = 0.125146 9.27415e-11 Force max component initial, final = 0.088356 5.21311e-11 Final line search alpha, max atom move = 1 5.21311e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.297 | 18.297 | 18.297 | 0.0 | 93.69 Neigh | 0.25338 | 0.25338 | 0.25338 | 0.0 | 1.30 Comm | 0.34012 | 0.34012 | 0.34012 | 0.0 | 1.74 Output | 0.00030923 | 0.00030923 | 0.00030923 | 0.0 | 0.00 Modify | 0.021752 | 0.021752 | 0.021752 | 0.0 | 0.11 Other | | 0.6163 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 52 Dangerous builds = 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 : 1101611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101611 -198.07612 -198.07612 -7.9298281 31.550239 -17.651891 -37.687832 -198.07612 0 1101700 -198.07633 -198.07633 -1.2114996 -2.3139754 -2.0278948 0.70737136 -198.07633 0 1101800 -198.07634 -198.07634 0.4145408 0.53654231 0.52918684 0.17789324 -198.07634 0 1101900 -198.07634 -198.07634 -0.39676834 -0.73488264 -0.68200517 0.22658278 -198.07634 0 1102000 -198.07634 -198.07634 0.05976644 0.13267211 0.032524717 0.014102496 -198.07634 0 1102100 -198.07634 -198.07634 0.0036124288 0.0094967388 0.0069151865 -0.005574639 -198.07634 0 1102200 -198.07634 -198.07634 -4.2044727e-05 -6.6050413e-05 9.6484614e-05 -0.00015656838 -198.07634 0 1102300 -198.07634 -198.07634 -2.0023134e-06 -2.1892745e-06 -2.7317915e-06 -1.0858741e-06 -198.07634 0 1102400 -198.07634 -198.07634 2.0535824e-09 5.8673591e-09 1.0180556e-08 -9.8871678e-09 -198.07634 0 1102495 -198.07634 -198.07634 1.4720335e-10 1.3641237e-09 7.4486078e-11 -9.9699974e-10 -198.07634 0 Loop time of 28.1832 on 1 procs for 884 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.076122659 -198.076338053 -198.076338053 Force two-norm initial, final = 0.21474 7.8853e-12 Force max component initial, final = 0.153619 5.55894e-12 Final line search alpha, max atom move = 1 5.55894e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.092 | 26.092 | 26.092 | 0.0 | 92.58 Neigh | 0.75159 | 0.75159 | 0.75159 | 0.0 | 2.67 Comm | 0.38782 | 0.38782 | 0.38782 | 0.0 | 1.38 Output | 0.020709 | 0.020709 | 0.020709 | 0.0 | 0.07 Modify | 0.0019715 | 0.0019715 | 0.0019715 | 0.0 | 0.01 Other | | 0.9289 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 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 : 1102495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102495 -198.10199 -198.10199 -9.8712948 42.29788 -24.278953 -47.632811 -198.10199 0 1102500 -198.10217 -198.10217 -14.061226 16.243075 -56.248894 -2.1778583 -198.10217 0 1102600 -198.10234 -198.10234 1.2077329 1.2327112 0.54716543 1.8433221 -198.10234 0 1102700 -198.10235 -198.10235 0.018783665 0.37948881 0.14206418 -0.46520199 -198.10235 0 1102800 -198.10235 -198.10235 0.21303621 0.29876021 0.31092766 0.029420744 -198.10235 0 1102900 -198.10235 -198.10235 0.01359968 0.032504728 0.030433715 -0.022139402 -198.10235 0 1103000 -198.10235 -198.10235 -0.13566899 -0.095191499 -0.067599046 -0.24421643 -198.10235 0 1103100 -198.10235 -198.10235 0.0044534878 -0.0062344155 -0.0026724764 0.022267355 -198.10235 0 1103115 -198.10235 -198.10235 -0.00082893255 0.0011875484 0.00013872967 -0.0038130757 -198.10235 0 Loop time of 20.6624 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.101986531 -198.102353595 -198.102353595 Force two-norm initial, final = 0.280315 3.14158e-05 Force max component initial, final = 0.194141 1.55426e-05 Final line search alpha, max atom move = 1 1.55426e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.371 | 18.371 | 18.371 | 0.0 | 88.91 Neigh | 1.2644 | 1.2644 | 1.2644 | 0.0 | 6.12 Comm | 0.41217 | 0.41217 | 0.41217 | 0.0 | 1.99 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.042109 | 0.042109 | 0.042109 | 0.0 | 0.20 Other | | 0.5724 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 162 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 : 1103115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103115 -198.13207 -198.13207 -10.160323 52.81963 -29.587618 -53.712981 -198.13207 0 1103200 -198.13255 -198.13255 -1.5090492 -1.6023808 -4.9653052 2.0405384 -198.13255 0 1103300 -198.13257 -198.13257 0.72846244 1.0750913 0.66532854 0.44496749 -198.13257 0 1103400 -198.13257 -198.13257 -0.18192545 -0.26546212 -0.21719595 -0.063118264 -198.13257 0 1103500 -198.13257 -198.13257 0.03780448 -0.075529371 -0.08644683 0.27538964 -198.13257 0 1103600 -198.13257 -198.13257 -0.0049519759 -0.059948713 -0.011187186 0.056279971 -198.13257 0 1103613 -198.13257 -198.13257 -0.0080189901 -0.0092640213 -0.0075568117 -0.0072361374 -198.13257 0 Loop time of 16.7509 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.132074401 -198.132568499 -198.132568499 Force two-norm initial, final = 0.332602 6.53598e-05 Force max component initial, final = 0.218902 3.77399e-05 Final line search alpha, max atom move = 1 3.77399e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.759 | 14.759 | 14.759 | 0.0 | 88.11 Neigh | 0.99765 | 0.99765 | 0.99765 | 0.0 | 5.96 Comm | 0.31912 | 0.31912 | 0.31912 | 0.0 | 1.91 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.021457 | 0.021457 | 0.021457 | 0.0 | 0.13 Other | | 0.6536 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 136 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 : 1103613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103613 -198.16372 -198.16372 -10.057756 59.950047 -34.376264 -55.74705 -198.16372 0 1103700 -198.16426 -198.16426 -0.17882899 0.19058517 0.14707113 -0.87414326 -198.16426 0 1103800 -198.16427 -198.16427 -0.60517748 -0.67333141 -0.84315615 -0.29904486 -198.16427 0 1103900 -198.16427 -198.16427 0.093557307 -0.035404879 0.18996929 0.12610751 -198.16427 0 1104000 -198.16427 -198.16427 -0.0016082832 0.0046682737 0.0039777002 -0.013470823 -198.16427 0 1104100 -198.16427 -198.16427 0.00016709257 0.0028945003 -0.002343436 -4.9786591e-05 -198.16427 0 1104200 -198.16427 -198.16427 0.0012127263 -0.010965017 0.0048068104 0.0097963859 -198.16427 0 1104300 -198.16427 -198.16427 -0.00080590137 -0.0032789602 0.0016605005 -0.00079924434 -198.16427 0 1104400 -198.16427 -198.16427 -0.00062248387 -0.00084601489 -0.00074578877 -0.00027564795 -198.16427 0 1104500 -198.16427 -198.16427 -6.037433e-05 -1.6452042e-05 -7.8316241e-05 -8.6354707e-05 -198.16427 0 1104600 -198.16427 -198.16427 -4.6973651e-07 -1.7676547e-06 3.4256394e-06 -3.0671942e-06 -198.16427 0 1104700 -198.16427 -198.16427 2.0709535e-08 9.7471255e-09 4.0049383e-08 1.2332098e-08 -198.16427 0 1104773 -198.16427 -198.16427 -5.4965596e-09 -5.4781106e-09 6.0178839e-09 -1.7029452e-08 -198.16427 0 Loop time of 37.096 on 1 procs for 1160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.163717222 -198.164272482 -198.164272482 Force two-norm initial, final = 0.36458 7.79997e-11 Force max component initial, final = 0.244297 6.9404e-11 Final line search alpha, max atom move = 1 6.9404e-11 Iterations, force evaluations = 1160 2319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.929 | 33.929 | 33.929 | 0.0 | 91.46 Neigh | 1.2306 | 1.2306 | 1.2306 | 0.0 | 3.32 Comm | 0.54417 | 0.54417 | 0.54417 | 0.0 | 1.47 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0025866 | 0.0025866 | 0.0025866 | 0.0 | 0.01 Other | | 1.389 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 136 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 : 1104773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104773 -198.19359 -198.19359 -10.089568 61.064382 -39.101332 -52.231754 -198.19359 0 1104800 -198.19405 -198.19405 -0.93144201 -0.48059594 -0.35370418 -1.9600259 -198.19405 0 1104900 -198.19411 -198.19411 2.7124795 3.653239 2.9362976 1.547902 -198.19411 0 1105000 -198.19411 -198.19411 -0.21385109 -0.23992386 -0.28090664 -0.12072278 -198.19411 0 1105100 -198.19411 -198.19411 0.057949039 0.11757516 0.054991719 0.0012802421 -198.19411 0 1105200 -198.19411 -198.19411 0.01791104 -0.007082091 0.00049318274 0.060322027 -198.19411 0 1105300 -198.19411 -198.19411 0.031797521 0.03142287 0.0089747844 0.054994908 -198.19411 0 1105400 -198.19411 -198.19411 0.033545924 0.081016225 0.044383057 -0.024761511 -198.19411 0 1105500 -198.19411 -198.19411 -5.5310036e-05 0.037465591 0.032425966 -0.070057487 -198.19411 0 1105600 -198.19411 -198.19411 0.0043863203 0.0073232149 0.0040631404 0.0017726054 -198.19411 0 1105697 -198.19411 -198.19411 0.00022609484 0.0016426904 -0.00091531097 -4.9094958e-05 -198.19411 0 Loop time of 29.5707 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.193588214 -198.194110895 -198.194110895 Force two-norm initial, final = 0.366599 7.79198e-06 Force max component initial, final = 0.248815 6.69026e-06 Final line search alpha, max atom move = 1 6.69026e-06 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.86 | 26.86 | 26.86 | 0.0 | 90.83 Neigh | 1.113 | 1.113 | 1.113 | 0.0 | 3.76 Comm | 0.46661 | 0.46661 | 0.46661 | 0.0 | 1.58 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.042785 | 0.042785 | 0.042785 | 0.0 | 0.14 Other | | 1.088 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 122 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 : 1105697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105697 -198.21809 -198.21809 -8.0255291 60.006359 -41.263838 -42.819109 -198.21809 0 1105700 -198.21818 -198.21818 0.76839792 4.0524803 5.9634592 -7.7107457 -198.21818 0 1105800 -198.21846 -198.21846 0.086479326 0.23411375 0.48451406 -0.45918984 -198.21846 0 1105900 -198.21846 -198.21846 0.04464549 -0.21594447 -0.18482986 0.5347108 -198.21846 0 1106000 -198.21846 -198.21846 -0.069854382 -0.07839449 -0.054984524 -0.076184133 -198.21846 0 1106100 -198.21846 -198.21846 0.072064774 0.15315485 0.083109069 -0.020069602 -198.21846 0 1106200 -198.21846 -198.21846 -0.0014209176 -0.0045392292 -0.0050243853 0.0053008615 -198.21846 0 1106300 -198.21846 -198.21846 -0.00028606821 -0.0007080359 -0.00081757685 0.00066740812 -198.21846 0 1106400 -198.21846 -198.21846 0.00010038999 -0.0005260279 -0.00098938175 0.0018165796 -198.21846 0 1106500 -198.21846 -198.21846 -3.9787842e-05 1.3949595e-05 9.9527701e-06 -0.00014326589 -198.21846 0 1106600 -198.21846 -198.21846 1.5161415e-05 2.2493103e-05 2.3497234e-05 -5.0609242e-07 -198.21846 0 1106700 -198.21846 -198.21846 1.1859699e-05 5.2302988e-06 4.4969215e-06 2.5851878e-05 -198.21846 0 1106778 -198.21846 -198.21846 3.0108608e-07 3.0641062e-07 3.3723571e-07 2.5961191e-07 -198.21846 0 Loop time of 34.3381 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.218086876 -198.21846239 -198.21846239 Force two-norm initial, final = 0.345957 1.85471e-08 Force max component initial, final = 0.244481 5.98969e-09 Final line search alpha, max atom move = 0.5 2.99485e-09 Iterations, force evaluations = 1081 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.514 | 31.514 | 31.514 | 0.0 | 91.78 Neigh | 0.79845 | 0.79845 | 0.79845 | 0.0 | 2.33 Comm | 0.54605 | 0.54605 | 0.54605 | 0.0 | 1.59 Output | 0.016743 | 0.016743 | 0.016743 | 0.0 | 0.05 Modify | 0.0024164 | 0.0024164 | 0.0024164 | 0.0 | 0.01 Other | | 1.46 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1106778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106778 -198.23333 -198.23333 -4.7541765 55.073888 -42.635577 -26.700841 -198.23333 0 1106800 -198.23349 -198.23349 0.012766897 -3.2418828 -1.902894 5.1830775 -198.23349 0 1106900 -198.23351 -198.23351 -0.0051187327 -0.13775795 -0.024948269 0.14735002 -198.23351 0 1107000 -198.23352 -198.23352 -0.47421462 -0.28013063 -0.54766245 -0.59485078 -198.23352 0 1107100 -198.23352 -198.23352 -0.1965844 -0.05640139 -0.054270789 -0.47908103 -198.23352 0 1107200 -198.23352 -198.23352 0.06680179 0.12290315 0.12135586 -0.043853631 -198.23352 0 1107300 -198.23352 -198.23352 0.072723946 0.13881764 0.13647324 -0.057119039 -198.23352 0 1107400 -198.23352 -198.23352 0.09204714 0.17904272 0.176115 -0.079016303 -198.23352 0 1107500 -198.23352 -198.23352 -0.012247523 -0.013209951 -0.013208394 -0.010324224 -198.23352 0 1107600 -198.23352 -198.23352 -0.011127286 0.029193565 0.035733336 -0.09830876 -198.23352 0 1107700 -198.23352 -198.23352 0.00042517085 0.000429837 0.00041949327 0.00042618227 -198.23352 0 1107718 -198.23352 -198.23352 0.00017767101 0.0022476694 -0.00049704023 -0.0012176161 -198.23352 0 Loop time of 29.846 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.23333056 -198.233520609 -198.233520609 Force two-norm initial, final = 0.304692 1.24294e-05 Force max component initial, final = 0.22437 9.15337e-06 Final line search alpha, max atom move = 1 9.15337e-06 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.729 | 27.729 | 27.729 | 0.0 | 92.91 Neigh | 0.69634 | 0.69634 | 0.69634 | 0.0 | 2.33 Comm | 0.44531 | 0.44531 | 0.44531 | 0.0 | 1.49 Output | 0.016724 | 0.016724 | 0.016724 | 0.0 | 0.06 Modify | 0.022463 | 0.022463 | 0.022463 | 0.0 | 0.08 Other | | 0.9357 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107718 -198.23579 -198.23579 -0.35140514 44.873362 -41.412652 -4.5149255 -198.23579 0 1107800 -198.23585 -198.23585 0.10029763 0.10959951 0.1127745 0.078518877 -198.23585 0 1107900 -198.23585 -198.23585 0.16168015 0.2800462 0.27611961 -0.071125351 -198.23585 0 1108000 -198.23585 -198.23585 0.13632919 0.24641673 0.24720592 -0.084635073 -198.23585 0 1108100 -198.23585 -198.23585 -0.067876391 -0.024332772 -0.025500728 -0.15379567 -198.23585 0 1108200 -198.23585 -198.23585 -0.13259479 -0.069771541 -0.069971569 -0.25804126 -198.23585 0 1108300 -198.23585 -198.23585 -0.10455088 -0.059956039 -0.061068383 -0.19262823 -198.23585 0 1108400 -198.23585 -198.23585 0.070667337 0.13601632 0.13640007 -0.060414377 -198.23585 0 1108500 -198.23585 -198.23585 0.11797265 0.067761308 0.070694936 0.21546172 -198.23585 0 1108600 -198.23585 -198.23585 0.10424798 0.064791457 0.064263467 0.18368902 -198.23585 0 1108700 -198.23585 -198.23585 0.088923861 0.05536847 0.056211475 0.15519164 -198.23585 0 1108800 -198.23585 -198.23585 0.0112771 0.0006458802 0.030978159 0.0022072617 -198.23585 0 1108900 -198.23585 -198.23585 -0.0020458599 -0.0017030075 -0.0024592746 -0.0019752976 -198.23585 0 1109000 -198.23585 -198.23585 0.009867353 0.022115705 0.032053792 -0.024567438 -198.23585 0 1109100 -198.23585 -198.23585 5.6371214e-05 2.5514189e-05 -2.7946614e-05 0.00017154607 -198.23585 0 1109189 -198.23585 -198.23585 2.3626511e-08 -1.1555026e-06 8.2848068e-07 3.9790143e-07 -198.23585 0 Loop time of 45.5315 on 1 procs for 1471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.235793673 -198.235854708 -198.235854708 Force two-norm initial, final = 0.249529 2.80396e-08 Force max component initial, final = 0.182805 5.97113e-09 Final line search alpha, max atom move = 0.5 2.98556e-09 Iterations, force evaluations = 1471 2942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.116 | 43.116 | 43.116 | 0.0 | 94.70 Neigh | 0.045304 | 0.045304 | 0.045304 | 0.0 | 0.10 Comm | 0.60469 | 0.60469 | 0.60469 | 0.0 | 1.33 Output | 0.020964 | 0.020964 | 0.020964 | 0.0 | 0.05 Modify | 0.060351 | 0.060351 | 0.060351 | 0.0 | 0.13 Other | | 1.684 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1109189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109189 -198.22313 -198.22313 4.2338779 30.492692 -39.371614 21.580555 -198.22313 0 1109200 -198.22323 -198.22323 3.731081 14.787596 0.90673246 -4.5010859 -198.22323 0 1109300 -198.22325 -198.22325 0.34403707 -0.95264856 0.94238061 1.0423791 -198.22325 0 1109400 -198.22325 -198.22325 0.25891697 0.47243124 0.40615952 -0.10183986 -198.22325 0 1109500 -198.22325 -198.22325 0.12799689 0.2288287 0.26793884 -0.11277687 -198.22325 0 1109600 -198.22325 -198.22325 0.34946735 0.3530365 0.021836525 0.67352901 -198.22325 0 1109700 -198.22325 -198.22325 0.0055174122 -0.10959028 -0.026360691 0.15250321 -198.22325 0 1109800 -198.22325 -198.22325 -0.0011252101 -0.10188449 -0.066213629 0.16472248 -198.22325 0 1109900 -198.22325 -198.22325 0.00034690818 5.1396365e-05 0.00020956859 0.00077975958 -198.22325 0 1110000 -198.22325 -198.22325 4.2744611e-06 1.8965891e-05 -1.0977283e-05 4.8347746e-06 -198.22325 0 1110026 -198.22325 -198.22325 -5.8949083e-07 2.718042e-08 7.4103281e-07 -2.5366857e-06 -198.22325 0 Loop time of 26.1467 on 1 procs for 837 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 = -198.223129619 -198.223254093 -198.223254093 Force two-norm initial, final = 0.221914 2.5082e-08 Force max component initial, final = 0.160393 1.03339e-08 Final line search alpha, max atom move = 0.5 5.16696e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.199 | 24.199 | 24.199 | 0.0 | 92.55 Neigh | 0.40054 | 0.40054 | 0.40054 | 0.0 | 1.53 Comm | 0.32206 | 0.32206 | 0.32206 | 0.0 | 1.23 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.001868 | 0.001868 | 0.001868 | 0.0 | 0.01 Other | | 1.223 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 36 Dangerous builds = 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 : 1110026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110026 -198.1944 -198.1944 10.497129 15.079441 -35.444905 51.856851 -198.1944 0 1110100 -198.19482 -198.19482 -0.29470141 -0.011525906 -0.66602984 -0.20654847 -198.19482 0 1110200 -198.19484 -198.19484 0.047562003 1.002738 0.12695033 -0.98700231 -198.19484 0 1110300 -198.19484 -198.19484 -0.13137008 -0.071090198 -0.096517596 -0.22650244 -198.19484 0 1110400 -198.19484 -198.19484 0.035607614 0.053489104 0.041162119 0.012171619 -198.19484 0 1110500 -198.19484 -198.19484 -0.0046149987 -0.045456097 -0.023248303 0.054859404 -198.19484 0 1110600 -198.19484 -198.19484 -0.0022360934 0.00057267805 -0.00022091315 -0.007060045 -198.19484 0 1110700 -198.19484 -198.19484 5.5596077e-06 -0.0070228458 0.001701731 0.0053377937 -198.19484 0 1110800 -198.19484 -198.19484 8.0468767e-06 -7.0092392e-06 -4.1303395e-05 7.2453264e-05 -198.19484 0 1110900 -198.19484 -198.19484 4.6935399e-07 2.6751438e-07 3.2028883e-07 8.2025876e-07 -198.19484 0 1111000 -198.19484 -198.19484 -1.9349494e-08 -1.6356326e-08 1.0609512e-08 -5.2301669e-08 -198.19484 0 1111052 -198.19484 -198.19484 -3.1288569e-09 9.0443154e-09 -2.2791723e-08 4.3608369e-09 -198.19484 0 Loop time of 32.2092 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.194395563 -198.194843822 -198.194843822 Force two-norm initial, final = 0.266498 1.04316e-10 Force max component initial, final = 0.211282 9.28874e-11 Final line search alpha, max atom move = 1 9.28874e-11 Iterations, force evaluations = 1026 2051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.628 | 29.628 | 29.628 | 0.0 | 91.98 Neigh | 0.77973 | 0.77973 | 0.77973 | 0.0 | 2.42 Comm | 0.5782 | 0.5782 | 0.5782 | 0.0 | 1.80 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0022531 | 0.0022531 | 0.0022531 | 0.0 | 0.01 Other | | 1.221 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 106 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111052 -198.15055 -198.15055 15.056188 -3.2716303 -30.2907 78.730895 -198.15055 0 1111100 -198.1515 -198.1515 0.50830548 -3.9742158 -0.78089157 6.2800238 -198.1515 0 1111200 -198.15156 -198.15156 -1.6591782 -1.947473 -1.3343392 -1.6957224 -198.15156 0 1111300 -198.15156 -198.15156 0.23627476 0.29297674 0.32363512 0.092212413 -198.15156 0 1111400 -198.15156 -198.15156 0.24588863 0.4374168 0.43635074 -0.13610166 -198.15156 0 1111500 -198.15156 -198.15156 0.1596348 0.31339253 0.26782243 -0.10231055 -198.15156 0 1111600 -198.15156 -198.15156 -0.0053648893 0.0079707102 0.0071828489 -0.031248227 -198.15156 0 1111700 -198.15156 -198.15156 0.17056909 0.24720974 0.027558983 0.23693855 -198.15156 0 1111800 -198.15156 -198.15156 -0.0070959227 -0.0059974835 -0.0074941521 -0.0077961325 -198.15156 0 1111900 -198.15156 -198.15156 -0.00031897371 -0.00090011483 7.9548258e-06 -6.4761139e-05 -198.15156 0 1112000 -198.15156 -198.15156 -4.983988e-07 -1.3834619e-05 2.357666e-06 9.9817565e-06 -198.15156 0 1112050 -198.15156 -198.15156 -7.187175e-07 -1.2382722e-06 -1.8692974e-06 9.5141713e-07 -198.15156 0 Loop time of 31.9566 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.150554292 -198.151561587 -198.151561587 Force two-norm initial, final = 0.349873 1.25591e-08 Force max component initial, final = 0.320806 7.61891e-09 Final line search alpha, max atom move = 1 7.61891e-09 Iterations, force evaluations = 998 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.073 | 29.073 | 29.073 | 0.0 | 90.98 Neigh | 1.0568 | 1.0568 | 1.0568 | 0.0 | 3.31 Comm | 0.59311 | 0.59311 | 0.59311 | 0.0 | 1.86 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.0022106 | 0.0022106 | 0.0022106 | 0.0 | 0.01 Other | | 1.231 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1112050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112050 -198.09429 -198.09429 19.11424 -19.618013 -25.431942 102.39268 -198.09429 0 1112100 -198.09578 -198.09578 8.2425084 13.059394 4.8448046 6.8233269 -198.09578 0 1112200 -198.0959 -198.0959 2.205542 2.0242186 3.0667206 1.5256868 -198.0959 0 1112300 -198.09592 -198.09592 1.3523219 0.25349293 4.9876844 -1.1842117 -198.09592 0 1112400 -198.09593 -198.09593 0.91962643 1.2522443 0.17349429 1.3331407 -198.09593 0 1112500 -198.09593 -198.09593 0.20237575 0.093151451 0.10935635 0.40461943 -198.09593 0 1112600 -198.09593 -198.09593 0.23882124 0.13616385 0.1241256 0.45617427 -198.09593 0 1112700 -198.09593 -198.09593 0.18008435 0.096764356 0.081797395 0.36169131 -198.09593 0 1112800 -198.09593 -198.09593 0.16856936 0.078770336 0.21407944 0.21285831 -198.09593 0 1112900 -198.09593 -198.09593 -0.10353006 -0.19411623 -0.064689635 -0.05178432 -198.09593 0 1113000 -198.09593 -198.09593 -0.0030982414 -0.0078213288 -0.018144955 0.016671559 -198.09593 0 1113100 -198.09593 -198.09593 0.010652997 0.011572868 0.011425175 0.0089609463 -198.09593 0 1113119 -198.09593 -198.09593 3.2852996e-05 8.8135921e-05 5.1997341e-05 -4.1574273e-05 -198.09593 0 Loop time of 35.4334 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.094292556 -198.095927149 -198.095927149 Force two-norm initial, final = 0.445084 5.31753e-07 Force max component initial, final = 0.417279 3.59294e-07 Final line search alpha, max atom move = 1 3.59294e-07 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.951 | 30.951 | 30.951 | 0.0 | 87.35 Neigh | 2.4103 | 2.4103 | 2.4103 | 0.0 | 6.80 Comm | 0.67071 | 0.67071 | 0.67071 | 0.0 | 1.89 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.00 Modify | 0.0023518 | 0.0023518 | 0.0023518 | 0.0 | 0.01 Other | | 1.399 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 262 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113119 -198.02923 -198.02923 23.116343 -33.733999 -20.449764 123.53279 -198.02923 0 1113200 -198.03126 -198.03126 4.6497975 -1.6530466 12.082214 3.5202251 -198.03126 0 1113300 -198.0314 -198.0314 -2.0745797 -1.4459337 -3.3844895 -1.3933157 -198.0314 0 1113400 -198.03144 -198.03144 -2.2027361 -4.4924703 -2.6780877 0.5623498 -198.03144 0 1113500 -198.03145 -198.03145 0.24600803 0.28948198 0.15103718 0.29750492 -198.03145 0 1113600 -198.03145 -198.03145 -0.085914864 0.037777518 -0.31278578 0.017263664 -198.03145 0 1113700 -198.03145 -198.03145 0.043494286 0.044596069 0.054868894 0.031017894 -198.03145 0 1113800 -198.03145 -198.03145 0.078913414 0.14754106 0.21564513 -0.12644595 -198.03145 0 1113900 -198.03145 -198.03145 0.099234302 0.23259043 0.16935112 -0.10423865 -198.03145 0 1114000 -198.03145 -198.03145 0.096047393 0.18274435 0.23252663 -0.1271288 -198.03145 0 1114100 -198.03145 -198.03145 0.044901076 0.1399371 0.11962765 -0.12486152 -198.03145 0 1114200 -198.03145 -198.03145 -0.032309026 -0.023423406 -0.027995136 -0.045508536 -198.03145 0 1114300 -198.03145 -198.03145 -0.060309715 -0.048928962 -0.066312211 -0.065687973 -198.03145 0 1114400 -198.03145 -198.03145 0.017585478 0.032392607 0.031276601 -0.010912774 -198.03145 0 1114500 -198.03145 -198.03145 0.010824693 0.0059666447 0.0058274191 0.020680016 -198.03145 0 1114600 -198.03145 -198.03145 0.0059623667 0.0029257938 0.0043551074 0.010606199 -198.03145 0 1114621 -198.03145 -198.03145 -0.0073119262 -0.014817792 -0.0098699585 0.002751972 -198.03145 0 Loop time of 48.4584 on 1 procs for 1502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.029229556 -198.03144839 -198.03144839 Force two-norm initial, final = 0.537375 7.41686e-05 Force max component initial, final = 0.50352 6.04192e-05 Final line search alpha, max atom move = 1 6.04192e-05 Iterations, force evaluations = 1502 3004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.641 | 43.641 | 43.641 | 0.0 | 90.06 Neigh | 2.1021 | 2.1021 | 2.1021 | 0.0 | 4.34 Comm | 0.71626 | 0.71626 | 0.71626 | 0.0 | 1.48 Output | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.00 Modify | 0.0032604 | 0.0032604 | 0.0032604 | 0.0 | 0.01 Other | | 1.995 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 238 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114621 -197.95957 -197.95957 23.971212 -44.97601 -15.061215 131.95086 -197.95957 0 1114700 -197.96199 -197.96199 3.5335884 -0.99557949 5.814405 5.7819398 -197.96199 0 1114800 -197.96209 -197.96209 -3.3083835 -3.8886504 -2.482215 -3.5542852 -197.96209 0 1114900 -197.96212 -197.96212 1.0657496 0.46680801 -0.72205941 3.4525001 -197.96212 0 1115000 -197.96213 -197.96213 -0.47226232 -0.22810179 -0.15999933 -1.0286858 -197.96213 0 1115100 -197.96213 -197.96213 0.12412366 0.38337667 0.091473987 -0.10247968 -197.96213 0 1115200 -197.96213 -197.96213 -0.18544391 -0.072148827 -0.069147697 -0.41503521 -197.96213 0 1115300 -197.96213 -197.96213 -0.1661513 -0.11865471 -0.12314071 -0.25665848 -197.96213 0 1115400 -197.96213 -197.96213 0.073188963 0.12873481 0.12898992 -0.038157841 -197.96213 0 1115500 -197.96213 -197.96213 0.044902849 0.1559437 0.075968407 -0.097203562 -197.96213 0 1115600 -197.96213 -197.96213 0.049529666 0.11373734 0.12948945 -0.094637801 -197.96213 0 1115700 -197.96213 -197.96213 0.06070478 0.040224774 0.040146221 0.10174334 -197.96213 0 1115800 -197.96213 -197.96213 -0.0064289473 0.0051663896 0.0052097334 -0.029662965 -197.96213 0 1115886 -197.96213 -197.96213 0.0041179619 0.0023414585 0.0023350878 0.0076773395 -197.96213 0 Loop time of 41.6684 on 1 procs for 1265 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.959570057 -197.962127726 -197.962127726 Force two-norm initial, final = 0.581096 4.30064e-05 Force max component initial, final = 0.537872 3.12875e-05 Final line search alpha, max atom move = 1 3.12875e-05 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.646 | 36.646 | 36.646 | 0.0 | 87.95 Neigh | 2.3288 | 2.3288 | 2.3288 | 0.0 | 5.59 Comm | 0.81362 | 0.81362 | 0.81362 | 0.0 | 1.95 Output | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.05 Modify | 0.0027945 | 0.0027945 | 0.0027945 | 0.0 | 0.01 Other | | 1.857 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 274 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115886 -197.88929 -197.88929 24.690722 -51.063987 -10.968151 136.1043 -197.88929 0 1115900 -197.89135 -197.89135 -14.781873 -14.557318 -9.6910257 -20.097274 -197.89135 0 1116000 -197.89182 -197.89182 1.7082377 -9.8336171 5.7536112 9.204719 -197.89182 0 1116100 -197.89188 -197.89188 -0.0042332997 0.27108908 -0.57912134 0.29533236 -197.89188 0 1116200 -197.89189 -197.89189 -2.2771277 -1.0201981 -2.1149724 -3.6962125 -197.89189 0 1116300 -197.89189 -197.89189 -0.1376631 -0.048262513 0.044021725 -0.40874851 -197.89189 0 1116400 -197.89189 -197.89189 -0.3520009 -0.31698816 -0.44332634 -0.29568821 -197.89189 0 1116500 -197.89189 -197.89189 -0.15481922 -0.033717466 -0.019896534 -0.41084367 -197.89189 0 1116600 -197.89189 -197.89189 -0.049127143 -0.018477666 -0.06662147 -0.062282292 -197.89189 0 1116700 -197.89189 -197.89189 -0.01089672 -0.01789099 -0.017694948 0.0028957779 -197.89189 0 1116800 -197.89189 -197.89189 -0.017811101 -0.012157689 -0.0038075344 -0.03746808 -197.89189 0 1116900 -197.89189 -197.89189 0.0018609002 -0.0058063263 0.00056769778 0.010821329 -197.89189 0 1117000 -197.89189 -197.89189 -0.0030986275 -0.0042265677 -0.0087657945 0.0036964798 -197.89189 0 1117100 -197.89189 -197.89189 -0.00016699304 -0.0017612661 -0.0030450924 0.0043053794 -197.89189 0 1117200 -197.89189 -197.89189 0.0040342535 0.0021656056 0.002695224 0.007241931 -197.89189 0 1117271 -197.89189 -197.89189 -0.00012172085 -0.0012882598 -0.001904113 0.0028272102 -197.89189 0 Loop time of 45.3146 on 1 procs for 1385 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.889288367 -197.89189417 -197.89189417 Force two-norm initial, final = 0.603916 1.80391e-05 Force max component initial, final = 0.554927 1.15245e-05 Final line search alpha, max atom move = 1 1.15245e-05 Iterations, force evaluations = 1385 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.891 | 40.891 | 40.891 | 0.0 | 90.24 Neigh | 1.9871 | 1.9871 | 1.9871 | 0.0 | 4.39 Comm | 0.73052 | 0.73052 | 0.73052 | 0.0 | 1.61 Output | 0.020936 | 0.020936 | 0.020936 | 0.0 | 0.05 Modify | 0.0030882 | 0.0030882 | 0.0030882 | 0.0 | 0.01 Other | | 1.682 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 250 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117271 -197.82161 -197.82161 21.993723 -56.412676 -9.2264027 131.62025 -197.82161 0 1117300 -197.82377 -197.82377 1.9820424 -2.5177745 5.3806149 3.0832867 -197.82377 0 1117400 -197.82396 -197.82396 -1.8659893 -4.329184 -0.83159884 -0.43718506 -197.82396 0 1117500 -197.82401 -197.82401 1.2207405 0.80669 1.7700377 1.0854939 -197.82401 0 1117600 -197.82402 -197.82402 -0.12524178 -0.2817044 -0.3150506 0.22102965 -197.82402 0 1117700 -197.82402 -197.82402 -0.30808219 -0.11759778 -0.11463918 -0.69200961 -197.82402 0 1117800 -197.82402 -197.82402 -0.26902109 -0.12714039 -0.13530493 -0.54461795 -197.82402 0 1117900 -197.82402 -197.82402 -0.23598558 -0.15439184 -0.15763531 -0.39592958 -197.82402 0 1118000 -197.82402 -197.82402 0.19794088 0.077878169 0.081550156 0.43439433 -197.82402 0 1118100 -197.82402 -197.82402 -0.022304376 -0.022439973 -0.022009784 -0.022463371 -197.82402 0 1118200 -197.82402 -197.82402 0.02041891 0.036044021 0.075030574 -0.049817864 -197.82402 0 1118300 -197.82402 -197.82402 -0.013116701 0.010644635 -0.035811878 -0.014182859 -197.82402 0 1118400 -197.82402 -197.82402 0.013527063 0.021138664 0.0047818183 0.014660708 -197.82402 0 1118500 -197.82402 -197.82402 -0.00033570387 -0.0001762689 -0.00033915151 -0.0004916912 -197.82402 0 1118600 -197.82402 -197.82402 2.6768751e-06 -1.1757156e-05 2.9825675e-06 1.6805214e-05 -197.82402 0 1118700 -197.82402 -197.82402 2.8999858e-05 8.0395445e-06 2.5357277e-05 5.3602752e-05 -197.82402 0 1118800 -197.82402 -197.82402 -4.9994646e-06 -1.7321118e-06 -7.6059163e-06 -5.6603656e-06 -197.82402 0 1118900 -197.82402 -197.82402 4.2095575e-08 6.4561585e-08 4.8197602e-08 1.3527539e-08 -197.82402 0 1119000 -197.82402 -197.82402 -2.3232934e-08 -8.2018249e-08 -1.053813e-07 1.1770075e-07 -197.82402 0 1119100 -197.82402 -197.82402 -5.155527e-10 -1.4336496e-09 -4.7713207e-10 3.641236e-10 -197.82402 0 1119200 -197.82402 -197.82402 -3.472615e-11 -2.1506839e-10 6.9746445e-10 -5.8657451e-10 -197.82402 0 1119205 -197.82402 -197.82402 -1.3091979e-09 -2.7749852e-10 -2.0433032e-09 -1.606792e-09 -197.82402 0 Loop time of 62.2037 on 1 procs for 1934 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.821612673 -197.824020416 -197.824020416 Force two-norm initial, final = 0.594265 1.07392e-11 Force max component initial, final = 0.536771 8.33434e-12 Final line search alpha, max atom move = 1 8.33434e-12 Iterations, force evaluations = 1934 3867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.537 | 56.537 | 56.537 | 0.0 | 90.89 Neigh | 2.1959 | 2.1959 | 2.1959 | 0.0 | 3.53 Comm | 0.81833 | 0.81833 | 0.81833 | 0.0 | 1.32 Output | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.00 Modify | 0.02474 | 0.02474 | 0.02474 | 0.0 | 0.04 Other | | 2.627 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 232 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119205 -197.8037 -197.8037 7.3963308 -1.0477702 -16.048846 39.285609 -197.8037 0 1119300 -197.8039 -197.8039 -2.4578058 -5.0259469 -4.8639061 2.5164357 -197.8039 0 1119400 -197.80391 -197.80391 0.022212159 -0.048977873 0.00053113144 0.11508322 -197.80391 0 1119500 -197.80391 -197.80391 0.028017191 0.031690532 0.043982472 0.008378568 -197.80391 0 1119600 -197.80391 -197.80391 -0.011073524 -0.011049189 -0.011213393 -0.010957991 -197.80391 0 1119700 -197.80391 -197.80391 0.0027197177 0.0064099541 0.0039005063 -0.0021513072 -197.80391 0 1119790 -197.80391 -197.80391 -9.2892616e-06 4.472753e-05 -3.8813592e-05 -3.3781723e-05 -197.80391 0 Loop time of 18.9771 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.803695828 -197.803907066 -197.803907066 Force two-norm initial, final = 0.17579 3.86754e-07 Force max component initial, final = 0.160251 1.82461e-07 Final line search alpha, max atom move = 1 1.82461e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.19 | 17.19 | 17.19 | 0.0 | 90.58 Neigh | 0.68091 | 0.68091 | 0.68091 | 0.0 | 3.59 Comm | 0.43133 | 0.43133 | 0.43133 | 0.0 | 2.27 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.01 Other | | 0.6735 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119790 -197.73762 -197.73762 21.422183 -53.386535 -8.7515785 126.40466 -197.73762 0 1119800 -197.73928 -197.73928 3.8463483 9.9645284 -2.8745372 4.4490538 -197.73928 0 1119900 -197.73967 -197.73967 -0.30218399 -2.639457 6.6049504 -4.8720454 -197.73967 0 1120000 -197.73975 -197.73975 0.055957115 0.19128844 -0.52773949 0.50432239 -197.73975 0 1120100 -197.73976 -197.73976 -0.30973346 0.044449079 -0.16815462 -0.80549483 -197.73976 0 1120200 -197.73976 -197.73976 -0.10495253 -0.062932861 -0.06459065 -0.18733409 -197.73976 0 1120300 -197.73976 -197.73976 0.038433865 0.046097997 0.045754297 0.023449302 -197.73976 0 1120400 -197.73976 -197.73976 -0.050846045 0.0063699755 0.0039655814 -0.16287369 -197.73976 0 1120500 -197.73976 -197.73976 -0.086631405 -0.12762081 -0.12609061 -0.0061827998 -197.73976 0 1120600 -197.73976 -197.73976 0.012320954 -0.0035185738 -0.0091246359 0.049606072 -197.73976 0 1120700 -197.73976 -197.73976 -0.0025490813 -0.010513942 -0.0099016596 0.012768357 -197.73976 0 1120707 -197.73976 -197.73976 0.0039875102 -0.0020436548 -0.0030836749 0.01708986 -197.73976 0 Loop time of 29.9115 on 1 procs for 917 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.737623796 -197.739758496 -197.739758496 Force two-norm initial, final = 0.5694 8.29196e-05 Force max component initial, final = 0.515661 6.97045e-05 Final line search alpha, max atom move = 1 6.97045e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.712 | 26.712 | 26.712 | 0.0 | 89.30 Neigh | 1.629 | 1.629 | 1.629 | 0.0 | 5.45 Comm | 0.46635 | 0.46635 | 0.46635 | 0.0 | 1.56 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.018302 | 0.018302 | 0.018302 | 0.0 | 0.06 Other | | 1.086 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 158 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 : 1120707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120707 -197.68173 -197.68173 20.313825 -47.530045 -4.3303539 112.80188 -197.68173 0 1120800 -197.68332 -197.68332 -0.10950316 6.5563947 4.586142 -11.471046 -197.68332 0 1120900 -197.68338 -197.68338 -0.25666409 -0.092394923 -0.32966812 -0.34792922 -197.68338 0 1121000 -197.68339 -197.68339 0.050736564 -0.085347109 -0.10115561 0.33871241 -197.68339 0 1121100 -197.68339 -197.68339 -0.04436875 -0.10689607 -0.10641913 0.08020895 -197.68339 0 1121200 -197.68339 -197.68339 0.022509876 -0.0018770327 0.0041771486 0.065229513 -197.68339 0 1121300 -197.68339 -197.68339 -0.032394217 -0.005738098 0.022322425 -0.11376698 -197.68339 0 1121400 -197.68339 -197.68339 -0.029042656 -0.024112059 -0.01041043 -0.052605477 -197.68339 0 1121500 -197.68339 -197.68339 -0.0074732882 -0.011678876 -0.010766051 2.5062725e-05 -197.68339 0 1121600 -197.68339 -197.68339 -0.0097821618 -0.052118455 -0.0079782193 0.030750188 -197.68339 0 1121700 -197.68339 -197.68339 1.3996377e-06 -3.0283181e-05 3.7972466e-05 -3.4903724e-06 -197.68339 0 1121719 -197.68339 -197.68339 -1.7813564e-06 5.1155615e-05 -4.3484664e-05 -1.3015019e-05 -197.68339 0 Loop time of 32.8419 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.681731152 -197.683385938 -197.683385938 Force two-norm initial, final = 0.507164 4.58779e-07 Force max component initial, final = 0.460274 2.08825e-07 Final line search alpha, max atom move = 1 2.08825e-07 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.889 | 29.889 | 29.889 | 0.0 | 91.01 Neigh | 1.337 | 1.337 | 1.337 | 0.0 | 4.07 Comm | 0.42094 | 0.42094 | 0.42094 | 0.0 | 1.28 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.0022495 | 0.0022495 | 0.0022495 | 0.0 | 0.01 Other | | 1.192 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 168 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121719 -197.6353 -197.6353 15.999036 -41.242746 -4.6923783 93.932231 -197.6353 0 1121800 -197.63642 -197.63642 1.209716 1.2647713 2.1219925 0.24238418 -197.63642 0 1121900 -197.63644 -197.63644 1.8833695 1.3387542 1.4522143 2.8591399 -197.63644 0 1122000 -197.63644 -197.63644 -1.1173678 -1.0951496 -0.97904362 -1.2779103 -197.63644 0 1122100 -197.63644 -197.63644 -0.26211841 -0.26501556 -0.31738464 -0.20395502 -197.63644 0 1122200 -197.63644 -197.63644 0.083612558 0.38430345 0.0039678808 -0.13743366 -197.63644 0 1122300 -197.63644 -197.63644 0.018389131 0.0068630122 0.023837933 0.024466447 -197.63644 0 1122400 -197.63644 -197.63644 -0.0077869594 -0.0065572867 -0.0020209364 -0.014782655 -197.63644 0 1122500 -197.63644 -197.63644 0.0012890157 5.7601659e-06 0.0049745927 -0.0011133058 -197.63644 0 1122512 -197.63644 -197.63644 -0.001747135 -0.0029540384 -0.0006329438 -0.0016544229 -197.63644 0 Loop time of 26.0359 on 1 procs for 793 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.63530189 -197.636440472 -197.636440472 Force two-norm initial, final = 0.42519 1.69732e-05 Force max component initial, final = 0.383363 1.20605e-05 Final line search alpha, max atom move = 1 1.20605e-05 Iterations, force evaluations = 793 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.576 | 23.576 | 23.576 | 0.0 | 90.55 Neigh | 1.3443 | 1.3443 | 1.3443 | 0.0 | 5.16 Comm | 0.32694 | 0.32694 | 0.32694 | 0.0 | 1.26 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0017424 | 0.0017424 | 0.0017424 | 0.0 | 0.01 Other | | 0.7861 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 158 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 : 1122512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122512 -197.59943 -197.59943 13.501447 -31.761088 -1.193595 73.459025 -197.59943 0 1122600 -197.60009 -197.60009 1.6485197 3.2894887 2.5561615 -0.90009112 -197.60009 0 1122700 -197.60011 -197.60011 -0.18939412 -2.0609079 -0.0017769624 1.4945025 -197.60011 0 1122800 -197.60012 -197.60012 -0.52078263 -0.17325734 -0.3277468 -1.0613437 -197.60012 0 1122900 -197.60012 -197.60012 0.12539021 0.15107014 0.1693609 0.055739603 -197.60012 0 1123000 -197.60012 -197.60012 -0.10001171 -0.078916292 -0.030710477 -0.19040836 -197.60012 0 1123100 -197.60012 -197.60012 0.033411605 0.060471159 0.005283874 0.034479782 -197.60012 0 1123200 -197.60012 -197.60012 0.0016017054 0.0052704857 0.0033067009 -0.0037720704 -197.60012 0 1123300 -197.60012 -197.60012 -0.0011020492 -0.0022544798 -0.00060838759 -0.00044328023 -197.60012 0 1123400 -197.60012 -197.60012 -0.00075606693 -0.0012948943 9.3933685e-05 -0.0010672402 -197.60012 0 1123500 -197.60012 -197.60012 -0.00054011883 -0.00068652475 -0.00034947643 -0.00058435531 -197.60012 0 1123600 -197.60012 -197.60012 -0.0027061127 -0.0051971214 0.0016495689 -0.0045707855 -197.60012 0 1123700 -197.60012 -197.60012 0.00029624741 0.00039437404 0.00023556106 0.00025880712 -197.60012 0 1123800 -197.60012 -197.60012 -6.3659006e-06 3.1085977e-05 -4.3686505e-05 -6.4971737e-06 -197.60012 0 1123900 -197.60012 -197.60012 -2.0162053e-06 1.4961121e-07 -4.2867001e-06 -1.911527e-06 -197.60012 0 1124000 -197.60012 -197.60012 1.2090185e-08 1.0924851e-07 1.1150488e-07 -1.8448284e-07 -197.60012 0 1124087 -197.60012 -197.60012 5.0894873e-09 1.677208e-08 -8.5163747e-09 7.0127569e-09 -197.60012 0 Loop time of 50.5635 on 1 procs for 1575 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.599431482 -197.600119289 -197.600119289 Force two-norm initial, final = 0.331384 8.27294e-11 Force max component initial, final = 0.299861 6.84835e-11 Final line search alpha, max atom move = 1 6.84835e-11 Iterations, force evaluations = 1575 3149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.084 | 46.084 | 46.084 | 0.0 | 91.14 Neigh | 1.655 | 1.655 | 1.655 | 0.0 | 3.27 Comm | 0.80979 | 0.80979 | 0.80979 | 0.0 | 1.60 Output | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.00 Modify | 0.019765 | 0.019765 | 0.019765 | 0.0 | 0.04 Other | | 1.995 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 221 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 : 1124087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124087 -197.57504 -197.57504 9.8186352 -20.264085 -0.6182567 50.338247 -197.57504 0 1124100 -197.57529 -197.57529 0.237985 -3.2484715 6.1677974 -2.2053709 -197.57529 0 1124200 -197.57536 -197.57536 -0.61992644 -0.76834804 -0.40384614 -0.68758514 -197.57536 0 1124300 -197.57536 -197.57536 -0.1147417 -0.095731412 -0.12240821 -0.12608549 -197.57536 0 1124400 -197.57536 -197.57536 0.011461068 -0.0044318925 -0.0034854683 0.042300565 -197.57536 0 1124500 -197.57536 -197.57536 0.24119695 0.25396643 0.080492644 0.38913179 -197.57536 0 1124600 -197.57536 -197.57536 0.0038224863 0.0061547717 -0.0018008018 0.0071134892 -197.57536 0 1124700 -197.57536 -197.57536 0.0023527311 0.0008753712 0.0029861175 0.0031967048 -197.57536 0 1124800 -197.57536 -197.57536 -0.0011328483 -0.00036848412 0.00090156327 -0.0039316242 -197.57536 0 1124900 -197.57536 -197.57536 -5.8490676e-05 -0.00011198024 -0.00011111403 4.7622249e-05 -197.57536 0 1125000 -197.57536 -197.57536 -4.8494776e-05 -6.2564502e-05 -6.1868902e-05 -2.1050923e-05 -197.57536 0 1125100 -197.57536 -197.57536 -4.5476108e-05 -3.9763974e-05 -4.0124481e-05 -5.6539867e-05 -197.57536 0 1125200 -197.57536 -197.57536 -2.946049e-08 -2.1599611e-07 8.7131433e-08 4.0483204e-08 -197.57536 0 Loop time of 35.0214 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.575037597 -197.575363262 -197.575363262 Force two-norm initial, final = 0.224799 1.30657e-08 Force max component initial, final = 0.205513 3.20388e-09 Final line search alpha, max atom move = 0.5 1.60194e-09 Iterations, force evaluations = 1113 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.632 | 32.632 | 32.632 | 0.0 | 93.18 Neigh | 0.53024 | 0.53024 | 0.53024 | 0.0 | 1.51 Comm | 0.4887 | 0.4887 | 0.4887 | 0.0 | 1.40 Output | 0.0084581 | 0.0084581 | 0.0084581 | 0.0 | 0.02 Modify | 0.0024116 | 0.0024116 | 0.0024116 | 0.0 | 0.01 Other | | 1.36 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1125200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125200 -197.56254 -197.56254 3.7086573 -13.204037 -1.1464072 25.476417 -197.56254 0 1125300 -197.56263 -197.56263 1.579974 0.80076171 0.5643805 3.3747799 -197.56263 0 1125400 -197.56263 -197.56263 -0.28108954 -0.30663856 -0.30275378 -0.2338763 -197.56263 0 1125500 -197.56263 -197.56263 0.038032793 0.11247262 -0.041476127 0.04310189 -197.56263 0 1125600 -197.56263 -197.56263 0.055322189 0.045018972 0.067165572 0.053782024 -197.56263 0 1125700 -197.56263 -197.56263 0.0052854069 0.0063755424 0.0070540338 0.0024266445 -197.56263 0 1125800 -197.56263 -197.56263 -0.00011824539 4.3114797e-06 -0.00099647585 0.0006374282 -197.56263 0 1125900 -197.56263 -197.56263 3.4594891e-05 4.9051798e-05 1.5193546e-05 3.9539329e-05 -197.56263 0 1126000 -197.56263 -197.56263 -2.0560491e-06 6.581283e-06 -8.0418608e-06 -4.7075695e-06 -197.56263 0 1126100 -197.56263 -197.56263 -1.0194973e-06 7.5345375e-07 -3.5292823e-06 -2.8266324e-07 -197.56263 0 1126148 -197.56263 -197.56263 -2.6973109e-07 -2.8375506e-06 4.7888819e-06 -2.7605245e-06 -197.56263 0 Loop time of 30.1288 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.562540763 -197.562630252 -197.562630252 Force two-norm initial, final = 0.118942 2.55477e-08 Force max component initial, final = 0.104023 1.9554e-08 Final line search alpha, max atom move = 1 1.9554e-08 Iterations, force evaluations = 948 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.936 | 27.936 | 27.936 | 0.0 | 92.72 Neigh | 0.73371 | 0.73371 | 0.73371 | 0.0 | 2.44 Comm | 0.40839 | 0.40839 | 0.40839 | 0.0 | 1.36 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.0020702 | 0.0020702 | 0.0020702 | 0.0 | 0.01 Other | | 1.049 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1126148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126148 -197.56211 -197.56211 -0.64619719 -1.7108941 -0.32627249 0.098575046 -197.56211 0 1126200 -197.56211 -197.56211 -0.36181775 -0.46401222 -0.477391 -0.14405003 -197.56211 0 1126300 -197.56211 -197.56211 0.020214043 0.23093411 0.1188656 -0.28915759 -197.56211 0 1126400 -197.56211 -197.56211 -0.1083282 -0.079489225 -0.11121618 -0.13427918 -197.56211 0 1126500 -197.56211 -197.56211 -0.00084873533 -0.0069311607 0.0051019619 -0.00071700715 -197.56211 0 1126600 -197.56211 -197.56211 -0.0094545409 -0.0065751989 -0.0080347152 -0.013753709 -197.56211 0 1126700 -197.56211 -197.56211 -9.3110728e-05 -8.4957779e-05 -6.5163238e-05 -0.00012921117 -197.56211 0 1126800 -197.56211 -197.56211 -2.7614717e-07 1.1506069e-06 -6.6732658e-07 -1.3117218e-06 -197.56211 0 1126900 -197.56211 -197.56211 -1.1148584e-07 2.1376006e-07 -1.6152232e-07 -3.8669527e-07 -197.56211 0 1126988 -197.56211 -197.56211 7.1949744e-10 -4.0666144e-10 1.0793638e-09 1.4857899e-09 -197.56211 0 Loop time of 26.1122 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.562108167 -197.562114159 -197.562114159 Force two-norm initial, final = 0.00876612 6.04183e-11 Force max component initial, final = 0.00698607 1.32119e-11 Final line search alpha, max atom move = 1 1.32119e-11 Iterations, force evaluations = 840 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.606 | 24.606 | 24.606 | 0.0 | 94.23 Neigh | 0.071178 | 0.071178 | 0.071178 | 0.0 | 0.27 Comm | 0.41721 | 0.41721 | 0.41721 | 0.0 | 1.60 Output | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 0.00 Modify | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 0.01 Other | | 1.015 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1126988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126988 -197.57367 -197.57367 -3.3728105 11.269547 1.2873341 -22.675312 -197.57367 0 1127000 -197.57373 -197.57373 1.0062686 0.88271303 6.7221168 -4.5860242 -197.57373 0 1127100 -197.57375 -197.57375 0.29699707 0.42797894 0.3453139 0.11769839 -197.57375 0 1127200 -197.57375 -197.57375 -0.02073029 -0.049640162 0.007400656 -0.019951363 -197.57375 0 1127300 -197.57375 -197.57375 -0.020761389 -0.037585102 -0.03522351 0.010524443 -197.57375 0 1127400 -197.57375 -197.57375 0.020406344 0.026091236 -0.0039417708 0.039069567 -197.57375 0 1127500 -197.57375 -197.57375 0.022666213 0.015448019 -0.0070428033 0.059593425 -197.57375 0 1127600 -197.57375 -197.57375 0.0018736069 0.0027229328 0.004367336 -0.001469448 -197.57375 0 1127700 -197.57375 -197.57375 5.5300425e-06 -0.00020866675 -0.00020404142 0.0004292983 -197.57375 0 1127800 -197.57375 -197.57375 2.7886864e-06 4.3871468e-06 2.4938025e-06 1.4851099e-06 -197.57375 0 1127900 -197.57375 -197.57375 -2.0079039e-09 1.2215411e-09 -6.0689458e-09 -1.1763071e-09 -197.57375 0 1127930 -197.57375 -197.57375 9.6888499e-10 4.9795726e-09 6.3347039e-09 -8.4076214e-09 -197.57375 0 Loop time of 29.6117 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.573674842 -197.573747619 -197.573747619 Force two-norm initial, final = 0.105051 5.46421e-11 Force max component initial, final = 0.0925893 3.43316e-11 Final line search alpha, max atom move = 1 3.43316e-11 Iterations, force evaluations = 942 1883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.715 | 27.715 | 27.715 | 0.0 | 93.60 Neigh | 0.45583 | 0.45583 | 0.45583 | 0.0 | 1.54 Comm | 0.34721 | 0.34721 | 0.34721 | 0.0 | 1.17 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0021176 | 0.0021176 | 0.0021176 | 0.0 | 0.01 Other | | 1.091 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1127930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127930 -197.59704 -197.59704 -9.0089181 19.436947 0.30144025 -46.765142 -197.59704 0 1128000 -197.59731 -197.59731 2.2885711 1.4198462 0.87031942 4.5755476 -197.59731 0 1128100 -197.59732 -197.59732 -0.14669038 0.12494607 0.065145413 -0.63016262 -197.59732 0 1128200 -197.59732 -197.59732 -0.15315182 -0.18946434 -0.053541115 -0.21645002 -197.59732 0 1128300 -197.59732 -197.59732 -0.054850615 -0.073093515 -0.027927286 -0.063531044 -197.59732 0 1128400 -197.59732 -197.59732 0.065850239 0.05917474 0.075339662 0.063036313 -197.59732 0 1128500 -197.59732 -197.59732 0.0076046805 0.0099665392 -0.01561154 0.028459042 -197.59732 0 1128600 -197.59732 -197.59732 -0.0015578319 -0.00055584073 -0.0018921967 -0.0022254584 -197.59732 0 1128700 -197.59732 -197.59732 2.8859037e-05 0.0019802125 -0.001897212 3.5766381e-06 -197.59732 0 1128800 -197.59732 -197.59732 0.00035090619 0.00020715962 -0.00093593769 0.0017814966 -197.59732 0 1128900 -197.59732 -197.59732 1.5470598e-05 -0.00097082377 -0.00049691256 0.0015141481 -197.59732 0 1129000 -197.59732 -197.59732 -7.7892533e-05 -0.0013763732 0.00046978527 0.00067291035 -197.59732 0 1129027 -197.59732 -197.59732 1.4922745e-06 2.4576264e-05 -1.7148256e-05 -2.9511842e-06 -197.59732 0 Loop time of 35.3759 on 1 procs for 1097 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.597036217 -197.597322165 -197.597322165 Force two-norm initial, final = 0.209758 1.12027e-06 Force max component initial, final = 0.190947 2.45886e-07 Final line search alpha, max atom move = 0.5 1.22943e-07 Iterations, force evaluations = 1097 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.431 | 32.431 | 32.431 | 0.0 | 91.67 Neigh | 1.0557 | 1.0557 | 1.0557 | 0.0 | 2.98 Comm | 0.47058 | 0.47058 | 0.47058 | 0.0 | 1.33 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.00 Modify | 0.0023901 | 0.0023901 | 0.0023901 | 0.0 | 0.01 Other | | 1.416 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 153 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 : 1129027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129027 -197.63173 -197.63173 -12.622051 28.731705 1.8309181 -68.428774 -197.63173 0 1129100 -197.63233 -197.63233 -1.2987623 -1.6657006 -1.2144335 -1.0161529 -197.63233 0 1129200 -197.63235 -197.63235 -0.058100652 -0.71341884 0.19518621 0.34393067 -197.63235 0 1129300 -197.63235 -197.63235 -0.06311274 -0.064795165 -0.07219306 -0.052349995 -197.63235 0 1129400 -197.63235 -197.63235 -0.078253233 -0.058794866 0.14766207 -0.3236269 -197.63235 0 1129500 -197.63235 -197.63235 0.060630627 0.082953338 0.054562159 0.044376385 -197.63235 0 1129600 -197.63235 -197.63235 0.078101572 0.060825509 0.0480725 0.12540671 -197.63235 0 1129700 -197.63235 -197.63235 0.004351649 -0.007359329 0.0096538941 0.010760382 -197.63235 0 1129767 -197.63235 -197.63235 -0.0024620475 -0.0013103668 -0.0036569035 -0.0024188724 -197.63235 0 Loop time of 24.6459 on 1 procs for 740 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 = -197.631730366 -197.63235448 -197.63235448 Force two-norm initial, final = 0.30747 1.92345e-05 Force max component initial, final = 0.279373 1.49285e-05 Final line search alpha, max atom move = 1 1.49285e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.578 | 22.578 | 22.578 | 0.0 | 91.61 Neigh | 0.84863 | 0.84863 | 0.84863 | 0.0 | 3.44 Comm | 0.42073 | 0.42073 | 0.42073 | 0.0 | 1.71 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.018262 | 0.018262 | 0.018262 | 0.0 | 0.07 Other | | 0.7803 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 1129767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129767 -197.677 -197.677 -15.109419 38.194934 4.0314365 -87.554626 -197.677 0 1129800 -197.67791 -197.67791 6.1276724 5.252962 2.1314147 10.99864 -197.67791 0 1129900 -197.67802 -197.67802 2.266396 3.4921388 1.8827393 1.4243099 -197.67802 0 1130000 -197.67804 -197.67804 -0.74989438 -0.84232963 -0.0060668893 -1.4012866 -197.67804 0 1130100 -197.67804 -197.67804 0.23799683 0.25982919 0.069813787 0.3843475 -197.67804 0 1130200 -197.67804 -197.67804 0.08530383 0.13469657 0.10600435 0.015210572 -197.67804 0 1130300 -197.67804 -197.67804 -0.06125216 -0.05079482 0.01280914 -0.1457708 -197.67804 0 1130367 -197.67804 -197.67804 0.0017433564 0.0011598 0.0034884387 0.0005818306 -197.67804 0 Loop time of 22.4484 on 1 procs for 600 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 = -197.676996662 -197.678043319 -197.678043319 Force two-norm initial, final = 0.395945 1.78313e-05 Force max component initial, final = 0.357405 1.42384e-05 Final line search alpha, max atom move = 1 1.42384e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.932 | 18.932 | 18.932 | 0.0 | 84.34 Neigh | 2.184 | 2.184 | 2.184 | 0.0 | 9.73 Comm | 0.40655 | 0.40655 | 0.40655 | 0.0 | 1.81 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0015512 | 0.0015512 | 0.0015512 | 0.0 | 0.01 Other | | 0.9241 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 280 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1130367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130367 -197.73174 -197.73174 -19.414384 43.489668 4.1981003 -105.93092 -197.73174 0 1130400 -197.73312 -197.73312 -10.278779 -34.908478 -0.60403652 4.6761785 -197.73312 0 1130500 -197.73327 -197.73327 -1.8996024 -3.234775 -1.3947332 -1.069299 -197.73327 0 1130600 -197.73328 -197.73328 -0.03775707 -0.008572489 -0.026166515 -0.078532206 -197.73328 0 1130700 -197.73328 -197.73328 -0.0051115631 -0.019152408 -0.030129178 0.033946897 -197.73328 0 1130800 -197.73328 -197.73328 0.076373703 0.024826322 0.094829328 0.10946546 -197.73328 0 1130900 -197.73328 -197.73328 0.024651602 0.020351436 0.019634684 0.033968685 -197.73328 0 1131000 -197.73328 -197.73328 -0.0067535907 -0.01088469 0.015601279 -0.024977361 -197.73328 0 1131100 -197.73328 -197.73328 0.0052291134 0.0046261046 0.0044482638 0.0066129719 -197.73328 0 1131152 -197.73328 -197.73328 -4.702186e-07 -1.1394017e-05 -1.7449764e-05 2.7433126e-05 -197.73328 0 Loop time of 27.1525 on 1 procs for 785 steps with 116 atoms 96.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.731744595 -197.733284589 -197.733284589 Force two-norm initial, final = 0.474508 2.33881e-07 Force max component initial, final = 0.432343 1.1198e-07 Final line search alpha, max atom move = 1 1.1198e-07 Iterations, force evaluations = 785 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.36 | 24.36 | 24.36 | 0.0 | 89.72 Neigh | 1.2737 | 1.2737 | 1.2737 | 0.0 | 4.69 Comm | 0.39392 | 0.39392 | 0.39392 | 0.0 | 1.45 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 0.01 Other | | 1.122 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 168 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 : 1131152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131152 -197.79453 -197.79453 -20.624304 49.382082 8.0734713 -119.32846 -197.79453 0 1131200 -197.79638 -197.79638 1.1579312 -5.1281619 -6.1818164 14.783772 -197.79638 0 1131300 -197.79649 -197.79649 0.18540268 0.54950091 -0.78816947 0.79487659 -197.79649 0 1131400 -197.79653 -197.79653 -0.47203939 -1.3225952 -1.3467815 1.2532586 -197.79653 0 1131500 -197.79654 -197.79654 0.11855898 0.34886232 0.068167957 -0.061353345 -197.79654 0 1131600 -197.79654 -197.79654 -0.23248297 -0.11130946 -0.1461062 -0.44003327 -197.79654 0 1131700 -197.79654 -197.79654 -0.22030206 -0.16300587 -0.11973197 -0.37816834 -197.79654 0 1131800 -197.79654 -197.79654 -0.16444963 -0.090288147 -0.10098482 -0.30207591 -197.79654 0 1131900 -197.79654 -197.79654 -0.025141749 -0.031000189 -0.024764981 -0.019660077 -197.79654 0 1132000 -197.79654 -197.79654 0.028021913 0.029529887 0.042599252 0.0119366 -197.79654 0 1132100 -197.79654 -197.79654 -0.014494117 -0.019414899 -0.016073956 -0.0079934959 -197.79654 0 1132200 -197.79654 -197.79654 0.0060151687 0.00040941085 0.0096888179 0.0079472772 -197.79654 0 1132300 -197.79654 -197.79654 -0.0013755838 -0.00089560156 -0.0022279203 -0.0010032295 -197.79654 0 1132400 -197.79654 -197.79654 -0.00020202749 -0.00022693942 -0.00018400329 -0.00019513977 -197.79654 0 1132500 -197.79654 -197.79654 -4.2185346e-05 -5.6798792e-05 -1.61891e-05 -5.3568146e-05 -197.79654 0 1132600 -197.79654 -197.79654 1.1591152e-05 4.5078176e-05 4.7921292e-05 -5.822601e-05 -197.79654 0 1132700 -197.79654 -197.79654 -8.1188918e-09 7.0595807e-08 -2.9530462e-07 2.0035214e-07 -197.79654 0 1132790 -197.79654 -197.79654 4.3757742e-09 2.9900208e-09 1.7931089e-08 -7.7937869e-09 -197.79654 0 Loop time of 53.78 on 1 procs for 1638 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.794532888 -197.796539154 -197.796539154 Force two-norm initial, final = 0.535779 9.23315e-11 Force max component initial, final = 0.486917 7.31554e-11 Final line search alpha, max atom move = 1 7.31554e-11 Iterations, force evaluations = 1638 3274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.882 | 47.882 | 47.882 | 0.0 | 89.03 Neigh | 2.8237 | 2.8237 | 2.8237 | 0.0 | 5.25 Comm | 0.96442 | 0.96442 | 0.96442 | 0.0 | 1.79 Output | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.00 Modify | 0.0033836 | 0.0033836 | 0.0033836 | 0.0 | 0.01 Other | | 2.106 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 308 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132790 -197.86334 -197.86334 -21.607923 50.875028 10.561261 -126.26006 -197.86334 0 1132800 -197.86493 -197.86493 2.6684942 29.394701 13.285272 -34.674491 -197.86493 0 1132900 -197.86566 -197.86566 4.1786425 4.1444819 4.0838316 4.3076139 -197.86566 0 1133000 -197.86572 -197.86572 -0.51472595 0.52833293 -2.1455471 0.073036257 -197.86572 0 1133100 -197.86573 -197.86573 0.62645292 0.16713161 1.0659876 0.64623957 -197.86573 0 1133200 -197.86573 -197.86573 -0.42020245 -0.19214339 -0.51892427 -0.5495397 -197.86573 0 1133300 -197.86573 -197.86573 -0.14251171 -0.21996572 -0.26476237 0.057192946 -197.86573 0 1133400 -197.86573 -197.86573 -0.093393768 -0.20751719 -0.15273265 0.080068535 -197.86573 0 1133500 -197.86573 -197.86573 0.016518988 0.10934799 0.11493648 -0.17472751 -197.86573 0 1133600 -197.86573 -197.86573 -0.0026339839 0.00077019347 -0.013670505 0.0049983601 -197.86573 0 1133700 -197.86573 -197.86573 -0.06468241 -0.082195934 -0.075740119 -0.036111176 -197.86573 0 1133800 -197.86573 -197.86573 0.00043452405 0.0027580425 -0.004998092 0.0035436217 -197.86573 0 1133875 -197.86573 -197.86573 -7.4256997e-05 -6.7784294e-05 -8.015934e-05 -7.4827358e-05 -197.86573 0 Loop time of 36.1489 on 1 procs for 1085 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 = -197.863339558 -197.86573177 -197.86573177 Force two-norm initial, final = 0.565693 1.07206e-06 Force max component initial, final = 0.515082 3.26952e-07 Final line search alpha, max atom move = 0.5 1.63476e-07 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.935 | 31.935 | 31.935 | 0.0 | 88.34 Neigh | 1.8709 | 1.8709 | 1.8709 | 0.0 | 5.18 Comm | 0.78991 | 0.78991 | 0.78991 | 0.0 | 2.19 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.043091 | 0.043091 | 0.043091 | 0.0 | 0.12 Other | | 1.509 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 250 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133875 -197.93557 -197.93557 -22.704314 48.422164 13.871646 -130.40675 -197.93557 0 1133900 -197.93775 -197.93775 4.5958683 4.8095552 9.1380682 -0.16001856 -197.93775 0 1134000 -197.9381 -197.9381 2.9983958 -1.031544 1.5517332 8.4749983 -197.9381 0 1134100 -197.93817 -197.93817 0.61094529 1.0506913 -0.052085704 0.83423032 -197.93817 0 1134200 -197.93818 -197.93818 -0.13834263 -0.085187736 -0.034954914 -0.29488523 -197.93818 0 1134300 -197.93818 -197.93818 0.099532047 0.20973374 0.18763613 -0.098773735 -197.93818 0 1134400 -197.93818 -197.93818 0.068351877 0.14576326 0.17192575 -0.11263337 -197.93818 0 1134500 -197.93818 -197.93818 -0.21262934 -0.27320825 -0.15575401 -0.20892577 -197.93818 0 1134600 -197.93818 -197.93818 0.025046246 0.056436104 0.1057336 -0.087030963 -197.93818 0 1134700 -197.93818 -197.93818 -0.026695168 -0.02898571 -0.027936456 -0.023163338 -197.93818 0 1134800 -197.93818 -197.93818 -0.026330378 -0.018810409 -0.017395427 -0.042785298 -197.93818 0 1134900 -197.93818 -197.93818 -0.00057112756 -0.0001964679 -0.00071203265 -0.00080488213 -197.93818 0 1135000 -197.93818 -197.93818 -0.00010904354 -0.00070149467 -0.00010101337 0.00047537743 -197.93818 0 1135100 -197.93818 -197.93818 -2.5468576e-06 1.2579867e-06 -9.6259859e-06 7.2742641e-07 -197.93818 0 1135200 -197.93818 -197.93818 -7.2024264e-07 -7.2646015e-07 6.8096219e-08 -1.502364e-06 -197.93818 0 1135300 -197.93818 -197.93818 9.0057793e-09 -1.7118295e-08 8.3090754e-08 -3.8955121e-08 -197.93818 0 1135317 -197.93818 -197.93818 3.4740199e-08 3.5684729e-08 5.3020516e-08 1.551535e-08 -197.93818 0 Loop time of 46.7525 on 1 procs for 1442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.935569218 -197.938176757 -197.938176757 Force two-norm initial, final = 0.579375 2.68697e-10 Force max component initial, final = 0.531866 2.16203e-10 Final line search alpha, max atom move = 1 2.16203e-10 Iterations, force evaluations = 1442 2883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.037 | 42.037 | 42.037 | 0.0 | 89.91 Neigh | 2.2368 | 2.2368 | 2.2368 | 0.0 | 4.78 Comm | 0.78871 | 0.78871 | 0.78871 | 0.0 | 1.69 Output | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.00 Modify | 0.019554 | 0.019554 | 0.019554 | 0.0 | 0.04 Other | | 1.67 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 229 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1135317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135317 -198.00802 -198.00802 -24.288371 41.688027 16.754403 -131.30754 -198.00802 0 1135400 -198.01052 -198.01052 -3.9132071 -11.36383 -0.95747608 0.58168515 -198.01052 0 1135500 -198.01064 -198.01064 -0.34232956 0.31621542 0.11871688 -1.461921 -198.01064 0 1135600 -198.01067 -198.01067 0.4261668 0.17184097 0.66336278 0.44329666 -198.01067 0 1135700 -198.01067 -198.01067 -0.33843053 -0.044433167 -0.096096955 -0.87476146 -198.01067 0 1135800 -198.01068 -198.01068 -0.12198737 -0.15455611 -0.094434025 -0.11697198 -198.01068 0 1135900 -198.01068 -198.01068 -0.16639429 -0.27059185 -0.27619658 0.047605551 -198.01068 0 1136000 -198.01068 -198.01068 -0.094674311 -0.16656356 -0.17813487 0.060675497 -198.01068 0 1136100 -198.01068 -198.01068 -0.22013646 -0.16924172 -0.034420214 -0.45674745 -198.01068 0 1136200 -198.01068 -198.01068 -0.03357597 -0.024551152 -0.024209625 -0.051967134 -198.01068 0 1136300 -198.01068 -198.01068 -0.15068442 -0.27956787 -0.1699118 -0.0025735865 -198.01068 0 1136400 -198.01068 -198.01068 -0.019446829 0.025824969 0.042655717 -0.12682117 -198.01068 0 1136500 -198.01068 -198.01068 -0.015066444 -0.042016952 -0.011954102 0.0087717238 -198.01068 0 1136600 -198.01068 -198.01068 0.0030206732 -0.00084588887 -0.00083488878 0.010742797 -198.01068 0 1136700 -198.01068 -198.01068 0.0033088047 -0.0030621786 -0.0053020668 0.018290659 -198.01068 0 1136800 -198.01068 -198.01068 -0.027429001 -0.0013900176 -0.081303068 0.00040608435 -198.01068 0 1136900 -198.01068 -198.01068 -0.0054807114 0.0082872386 0.044560059 -0.069289432 -198.01068 0 1137000 -198.01068 -198.01068 0.0087353306 -0.0012996752 0.0044071114 0.023098556 -198.01068 0 1137100 -198.01068 -198.01068 -1.0741295e-05 5.9452128e-06 2.0631506e-07 -3.8375413e-05 -198.01068 0 1137200 -198.01068 -198.01068 9.7676207e-07 -4.9757761e-07 2.2885237e-06 1.1393401e-06 -198.01068 0 1137231 -198.01068 -198.01068 3.6396254e-08 1.9155944e-07 6.7218654e-08 -1.4958933e-07 -198.01068 0 Loop time of 61.8433 on 1 procs for 1914 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.008019814 -198.010677015 -198.010677015 Force two-norm initial, final = 0.57511 3.32777e-09 Force max component initial, final = 0.535411 7.80696e-10 Final line search alpha, max atom move = 0.5 3.90348e-10 Iterations, force evaluations = 1914 3827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.705 | 55.705 | 55.705 | 0.0 | 90.08 Neigh | 2.6626 | 2.6626 | 2.6626 | 0.0 | 4.31 Comm | 1.0787 | 1.0787 | 1.0787 | 0.0 | 1.74 Output | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.00 Modify | 0.061252 | 0.061252 | 0.061252 | 0.0 | 0.10 Other | | 2.334 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 293 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137231 -198.0771 -198.0771 -20.41732 34.250706 23.507292 -119.00996 -198.0771 0 1137300 -198.07931 -198.07931 -1.7017481 1.0576102 -2.034251 -4.1286034 -198.07931 0 1137400 -198.07941 -198.07941 -0.87173498 -1.7599666 -1.5653997 0.71016145 -198.07941 0 1137500 -198.07944 -198.07944 0.122897 0.17733449 0.57725078 -0.38589428 -198.07944 0 1137600 -198.07945 -198.07945 0.60645555 0.0018942464 0.44078798 1.3766844 -198.07945 0 1137700 -198.07945 -198.07945 0.53751198 0.79953958 0.59367962 0.21931674 -198.07945 0 1137800 -198.07945 -198.07945 0.081160933 0.12991814 0.12770431 -0.01413965 -198.07945 0 1137900 -198.07945 -198.07945 0.14952904 0.27000871 0.26761274 -0.089034316 -198.07945 0 1138000 -198.07945 -198.07945 -0.10833428 -0.21348208 0.077574291 -0.18909505 -198.07945 0 1138100 -198.07945 -198.07945 -0.064779175 -0.02928227 -0.0073390813 -0.15771617 -198.07945 0 1138200 -198.07945 -198.07945 -0.045292019 -0.029921139 -0.023572612 -0.082382305 -198.07945 0 1138300 -198.07945 -198.07945 0.045218255 0.050097098 0.029389709 0.056167958 -198.07945 0 1138400 -198.07945 -198.07945 -0.013716879 -0.014126167 -0.022805429 -0.0042190401 -198.07945 0 1138500 -198.07945 -198.07945 -0.00056835558 -0.011370127 -0.010904179 0.02056924 -198.07945 0 1138549 -198.07945 -198.07945 0.00458507 0.0018077437 0.0095032809 0.0024441855 -198.07945 0 Loop time of 44.2512 on 1 procs for 1318 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.077096793 -198.079454455 -198.079454455 Force two-norm initial, final = 0.522885 4.62317e-05 Force max component initial, final = 0.485148 3.87364e-05 Final line search alpha, max atom move = 1 3.87364e-05 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.689 | 38.689 | 38.689 | 0.0 | 87.43 Neigh | 2.9946 | 2.9946 | 2.9946 | 0.0 | 6.77 Comm | 0.88493 | 0.88493 | 0.88493 | 0.0 | 2.00 Output | 0.020897 | 0.020897 | 0.020897 | 0.0 | 0.05 Modify | 0.019344 | 0.019344 | 0.019344 | 0.0 | 0.04 Other | | 1.642 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 375 Dangerous builds = 305 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138549 -198.13873 -198.13873 -18.650456 22.212431 28.155611 -106.31941 -198.13873 0 1138600 -198.1405 -198.1405 1.3577227 -3.9254057 -6.229001 14.227575 -198.1405 0 1138700 -198.14058 -198.14058 -5.3024252 -6.594109 -8.2730444 -1.0401223 -198.14058 0 1138800 -198.1406 -198.1406 2.2814307 2.9265203 1.7895319 2.1282398 -198.1406 0 1138900 -198.1406 -198.1406 -0.062692102 -0.016684132 -0.17552137 0.0041292007 -198.1406 0 1139000 -198.1406 -198.1406 0.36292142 0.37937586 0.31479321 0.3945952 -198.1406 0 1139100 -198.1406 -198.1406 0.079261746 0.15992839 0.16849605 -0.0906392 -198.1406 0 1139200 -198.1406 -198.1406 -0.081062859 -0.040552588 -0.029636403 -0.17299959 -198.1406 0 1139300 -198.1406 -198.1406 0.25295016 0.15712881 0.14032625 0.46139541 -198.1406 0 1139400 -198.1406 -198.1406 0.012716813 0.02150758 0.021357115 -0.0047142554 -198.1406 0 1139500 -198.1406 -198.1406 -0.0046598923 -0.0049096828 -0.0019429519 -0.0071270421 -198.1406 0 1139600 -198.1406 -198.1406 -0.00045774944 -0.0013464706 -0.00030171503 0.00027493731 -198.1406 0 1139700 -198.1406 -198.1406 -2.5797041e-06 -2.9286458e-05 -2.7723037e-05 4.9270383e-05 -198.1406 0 1139786 -198.1406 -198.1406 7.9563976e-06 1.5900705e-05 1.055746e-05 -2.5889723e-06 -198.1406 0 Loop time of 40.3007 on 1 procs for 1237 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.138733071 -198.140604762 -198.140604762 Force two-norm initial, final = 0.465372 7.96062e-08 Force max component initial, final = 0.433379 6.4793e-08 Final line search alpha, max atom move = 1 6.4793e-08 Iterations, force evaluations = 1237 2473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.811 | 35.811 | 35.811 | 0.0 | 88.86 Neigh | 1.9644 | 1.9644 | 1.9644 | 0.0 | 4.87 Comm | 0.7003 | 0.7003 | 0.7003 | 0.0 | 1.74 Output | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.00 Modify | 0.0027747 | 0.0027747 | 0.0027747 | 0.0 | 0.01 Other | | 1.821 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 227 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139786 -198.18902 -198.18902 -16.939338 6.0229581 32.16946 -89.01043 -198.18902 0 1139800 -198.19009 -198.19009 -0.80332602 -20.691737 16.737568 1.5441911 -198.19009 0 1139900 -198.19028 -198.19028 2.7168486 1.860469 3.1802817 3.109795 -198.19028 0 1140000 -198.19031 -198.19031 -0.85098772 -5.7351901 1.5754061 1.6068209 -198.19031 0 1140100 -198.19032 -198.19032 0.57696891 0.32872459 0.016313491 1.3858687 -198.19032 0 1140200 -198.19032 -198.19032 -0.07595629 -0.19029933 -0.2199833 0.18241376 -198.19032 0 1140300 -198.19032 -198.19032 -0.093639898 -0.2248211 -0.20923979 0.15314119 -198.19032 0 1140400 -198.19032 -198.19032 -0.043901451 -0.067554406 -0.078375005 0.014225058 -198.19032 0 1140500 -198.19032 -198.19032 -0.041938827 0.0041802392 -0.043665246 -0.086331475 -198.19032 0 1140600 -198.19032 -198.19032 0.012794006 0.0059711652 0.023955632 0.0084552203 -198.19032 0 1140700 -198.19032 -198.19032 -0.0019877207 0.0020909482 -0.0076933848 -0.00036072569 -198.19032 0 1140800 -198.19032 -198.19032 -2.4974549e-05 -0.00018347645 3.0750876e-05 7.7801925e-05 -198.19032 0 1140900 -198.19032 -198.19032 1.3008112e-07 7.0742092e-07 8.072823e-07 -1.1244599e-06 -198.19032 0 1140985 -198.19032 -198.19032 -3.0608782e-09 -7.9541554e-08 7.9130002e-08 -8.7710822e-09 -198.19032 0 Loop time of 38.6421 on 1 procs for 1199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.189023112 -198.190320533 -198.190320533 Force two-norm initial, final = 0.392874 5.6256e-10 Force max component initial, final = 0.362763 3.24096e-10 Final line search alpha, max atom move = 1 3.24096e-10 Iterations, force evaluations = 1199 2397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.171 | 35.171 | 35.171 | 0.0 | 91.02 Neigh | 1.2428 | 1.2428 | 1.2428 | 0.0 | 3.22 Comm | 0.61993 | 0.61993 | 0.61993 | 0.0 | 1.60 Output | 0.00051808 | 0.00051808 | 0.00051808 | 0.0 | 0.00 Modify | 0.018982 | 0.018982 | 0.018982 | 0.0 | 0.05 Other | | 1.589 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 172 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 : 1140985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140985 -198.22504 -198.22504 -12.580291 -11.924441 37.267858 -63.084291 -198.22504 0 1141000 -198.22553 -198.22553 -0.80948859 2.4114232 1.3567227 -6.1966117 -198.22553 0 1141100 -198.22569 -198.22569 -0.15490611 2.6209446 -0.20705154 -2.8786114 -198.22569 0 1141200 -198.22572 -198.22572 -0.17858326 -0.31769537 0.86878307 -1.0868375 -198.22572 0 1141300 -198.22573 -198.22573 0.4303184 0.52927562 0.38888936 0.3727902 -198.22573 0 1141400 -198.22573 -198.22573 0.018374153 0.04442625 0.006684227 0.0040119837 -198.22573 0 1141500 -198.22573 -198.22573 0.038202786 0.069723064 -0.0064587898 0.051344085 -198.22573 0 1141600 -198.22573 -198.22573 0.025402949 0.039028262 0.014543239 0.022637348 -198.22573 0 1141700 -198.22573 -198.22573 0.021913536 0.014230514 0.013719695 0.037790397 -198.22573 0 1141800 -198.22573 -198.22573 0.0062931635 -0.013495656 0.014922632 0.017452514 -198.22573 0 1141900 -198.22573 -198.22573 0.00040715376 0.002075149 0.00053178777 -0.0013854755 -198.22573 0 1142000 -198.22573 -198.22573 -0.00092811242 -0.00036102154 -0.0029612086 0.00053789291 -198.22573 0 1142100 -198.22573 -198.22573 4.3807282e-06 7.9065039e-05 7.5266997e-05 -0.00014118985 -198.22573 0 1142200 -198.22573 -198.22573 -1.8528219e-09 6.2231923e-09 -7.2298899e-09 -4.5517682e-09 -198.22573 0 1142286 -198.22573 -198.22573 -2.0421384e-09 -1.7275885e-09 -1.7584134e-09 -2.6404132e-09 -198.22573 0 Loop time of 41.9601 on 1 procs for 1301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.225040407 -198.225727068 -198.225727068 Force two-norm initial, final = 0.306696 1.52372e-11 Force max component initial, final = 0.257058 1.07608e-11 Final line search alpha, max atom move = 1 1.07608e-11 Iterations, force evaluations = 1301 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.094 | 38.094 | 38.094 | 0.0 | 90.79 Neigh | 1.5275 | 1.5275 | 1.5275 | 0.0 | 3.64 Comm | 0.6083 | 0.6083 | 0.6083 | 0.0 | 1.45 Output | 0.016944 | 0.016944 | 0.016944 | 0.0 | 0.04 Modify | 0.063916 | 0.063916 | 0.063916 | 0.0 | 0.15 Other | | 1.649 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 190 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142286 -198.24525 -198.24525 -3.0432436 -24.476865 43.435838 -28.088704 -198.24525 0 1142300 -198.24542 -198.24542 -4.6577945 1.657543 5.6353324 -21.266259 -198.24542 0 1142400 -198.24546 -198.24546 0.11148016 -0.51662743 -0.29321699 1.1442849 -198.24546 0 1142500 -198.24547 -198.24547 0.29204372 0.21834662 0.20032726 0.45745729 -198.24547 0 1142600 -198.24547 -198.24547 0.23051065 0.13153433 0.073111581 0.48688605 -198.24547 0 1142700 -198.24547 -198.24547 0.11141294 -0.066622559 0.25932171 0.14153968 -198.24547 0 1142800 -198.24547 -198.24547 0.13326581 0.2442388 0.18295897 -0.027400341 -198.24547 0 1142900 -198.24547 -198.24547 0.016449087 0.05874655 0.058082683 -0.067481971 -198.24547 0 1143000 -198.24547 -198.24547 -0.10131821 0.027984986 -0.20285601 -0.12908361 -198.24547 0 1143100 -198.24547 -198.24547 -0.051712167 -0.0075356775 -0.095076761 -0.052524062 -198.24547 0 1143200 -198.24547 -198.24547 -0.036863806 -0.18017932 -0.069193936 0.13878184 -198.24547 0 1143300 -198.24547 -198.24547 -0.0027416741 0.0015365981 0.0024153975 -0.012177018 -198.24547 0 1143400 -198.24547 -198.24547 -0.00072404716 -0.0010574377 0.00015472493 -0.0012694287 -198.24547 0 1143500 -198.24547 -198.24547 -0.0010847368 -0.0020917608 0.0011288687 -0.0022913184 -198.24547 0 1143600 -198.24547 -198.24547 -0.00019821408 -0.00030238291 0.00030342934 -0.00059568866 -198.24547 0 1143700 -198.24547 -198.24547 9.5757323e-06 0.00086241478 -0.00083435745 6.6986412e-07 -198.24547 0 1143800 -198.24547 -198.24547 -3.9410987e-07 -4.1124894e-07 -3.8224803e-07 -3.8883264e-07 -198.24547 0 1143884 -198.24547 -198.24547 8.2304708e-09 7.5249705e-09 9.5679523e-09 7.5984896e-09 -198.24547 0 Loop time of 50.1002 on 1 procs for 1598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.245253874 -198.24547062 -198.24547062 Force two-norm initial, final = 0.234875 6.49744e-11 Force max component initial, final = 0.176972 3.89722e-11 Final line search alpha, max atom move = 1 3.89722e-11 Iterations, force evaluations = 1598 3195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.335 | 46.335 | 46.335 | 0.0 | 92.49 Neigh | 0.72202 | 0.72202 | 0.72202 | 0.0 | 1.44 Comm | 0.78445 | 0.78445 | 0.78445 | 0.0 | 1.57 Output | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.00 Modify | 0.0035501 | 0.0035501 | 0.0035501 | 0.0 | 0.01 Other | | 2.254 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 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 : 1143884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143884 -198.24985 -198.24985 -3.4830495 -44.259151 44.254217 -10.444214 -198.24985 0 1143900 -198.24993 -198.24993 0.73857548 0.61379829 0.74829417 0.85363399 -198.24993 0 1144000 -198.24994 -198.24994 0.20115458 -0.083349196 0.13055313 0.5562598 -198.24994 0 1144100 -198.24994 -198.24994 0.48945456 0.17708878 0.094564193 1.1967107 -198.24994 0 1144200 -198.24994 -198.24994 0.22453137 0.058936967 0.08709428 0.52756287 -198.24994 0 1144300 -198.24994 -198.24994 -0.13743675 -0.036238092 -0.039812742 -0.33625942 -198.24994 0 1144400 -198.24994 -198.24994 -0.21791436 -0.082406025 -0.088871578 -0.48246548 -198.24994 0 1144500 -198.24994 -198.24994 -0.18567371 -0.07920212 -0.083371443 -0.39444756 -198.24994 0 1144600 -198.24994 -198.24994 -0.16333433 -0.097814971 -0.10581716 -0.28637086 -198.24994 0 1144700 -198.24994 -198.24994 -0.052295858 -0.024717853 -0.028080722 -0.104089 -198.24994 0 1144800 -198.24994 -198.24994 -0.049412131 -0.066357724 -0.075168555 -0.0067101157 -198.24994 0 1144900 -198.24994 -198.24994 0.0017638641 0.061096809 -0.05527757 -0.00052764659 -198.24994 0 1145000 -198.24994 -198.24994 0.0010723468 -0.00076750244 0.00047175547 0.0035127874 -198.24994 0 1145096 -198.24994 -198.24994 9.8257228e-06 -2.0491703e-05 -1.7165747e-05 6.7134619e-05 -198.24994 0 Loop time of 37.6185 on 1 procs for 1212 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.249848399 -198.249938977 -198.249938977 Force two-norm initial, final = 0.258675 6.78155e-07 Force max component initial, final = 0.180321 2.73513e-07 Final line search alpha, max atom move = 0.5 1.36757e-07 Iterations, force evaluations = 1212 2423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.501 | 35.501 | 35.501 | 0.0 | 94.37 Neigh | 0.25299 | 0.25299 | 0.25299 | 0.0 | 0.67 Comm | 0.53243 | 0.53243 | 0.53243 | 0.0 | 1.42 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.02298 | 0.02298 | 0.02298 | 0.0 | 0.06 Other | | 1.308 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145096 -198.24086 -198.24086 2.40291 -56.026603 47.415701 15.819632 -198.24086 0 1145100 -198.24093 -198.24093 3.5640899 -0.11188599 6.6511843 4.1529714 -198.24093 0 1145200 -198.24097 -198.24097 0.4253091 0.031246523 0.049524021 1.1951568 -198.24097 0 1145300 -198.24097 -198.24097 0.38531058 0.098800486 0.13198818 0.92514308 -198.24097 0 1145400 -198.24097 -198.24097 0.22036479 0.099404816 0.10317414 0.45851542 -198.24097 0 1145500 -198.24097 -198.24097 0.2116689 0.16709105 0.20120667 0.26670899 -198.24097 0 1145600 -198.24097 -198.24097 0.012308524 0.01586729 0.015040909 0.0060173733 -198.24097 0 1145700 -198.24097 -198.24097 0.017882908 0.023307963 0.022555255 0.0077855047 -198.24097 0 1145800 -198.24097 -198.24097 0.0087159479 -0.024308496 0.031676611 0.018779729 -198.24097 0 1145900 -198.24097 -198.24097 -0.090750758 -0.17472626 -0.11350692 0.015980908 -198.24097 0 1146000 -198.24097 -198.24097 0.017195366 -0.0019510988 0.015768285 0.037768912 -198.24097 0 1146100 -198.24097 -198.24097 0.0022665733 0.0069868635 0.0065793 -0.0067664436 -198.24097 0 1146200 -198.24097 -198.24097 0.0020335922 0.0006100766 0.0063164048 -0.00082570482 -198.24097 0 1146287 -198.24097 -198.24097 -0.00060088206 0.0003096057 -0.002172299 6.0047121e-05 -198.24097 0 Loop time of 37.1384 on 1 procs for 1191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.240857653 -198.240973942 -198.240973942 Force two-norm initial, final = 0.306182 1.11309e-05 Force max component initial, final = 0.228235 8.84673e-06 Final line search alpha, max atom move = 1 8.84673e-06 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.995 | 34.995 | 34.995 | 0.0 | 94.23 Neigh | 0.18526 | 0.18526 | 0.18526 | 0.0 | 0.50 Comm | 0.37685 | 0.37685 | 0.37685 | 0.0 | 1.01 Output | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.00 Modify | 0.002583 | 0.002583 | 0.002583 | 0.0 | 0.01 Other | | 1.578 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 1146287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146287 -198.22146 -198.22146 4.7606058 -65.103934 46.605089 32.780662 -198.22146 0 1146300 -198.22169 -198.22169 0.60627511 0.51541471 0.58595851 0.7174521 -198.22169 0 1146400 -198.22173 -198.22173 1.6362846 0.58370171 2.6528919 1.6722602 -198.22173 0 1146500 -198.22173 -198.22173 0.15407327 0.20286406 0.18284855 0.076507187 -198.22173 0 1146600 -198.22173 -198.22173 0.044612752 0.0824955 -0.081344971 0.13268773 -198.22173 0 1146700 -198.22173 -198.22173 -0.051436979 0.20141204 -0.060472909 -0.29525007 -198.22173 0 1146800 -198.22173 -198.22173 -7.0949204e-05 0.0053246018 -0.0038812574 -0.001656192 -198.22173 0 1146900 -198.22173 -198.22173 -0.011215298 -0.0086513598 -0.012372542 -0.012621991 -198.22173 0 1147000 -198.22173 -198.22173 1.4788148e-05 -0.00039423697 -0.00040376677 0.00084236818 -198.22173 0 1147045 -198.22173 -198.22173 -9.6333214e-05 9.2500722e-05 0.00017406246 -0.00055556282 -198.22173 0 Loop time of 24.5032 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 = -198.221459681 -198.221731773 -198.221731773 Force two-norm initial, final = 0.353575 2.47609e-06 Force max component initial, final = 0.265218 2.26304e-06 Final line search alpha, max atom move = 1 2.26304e-06 Iterations, force evaluations = 758 1515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.35 | 22.35 | 22.35 | 0.0 | 91.21 Neigh | 0.71301 | 0.71301 | 0.71301 | 0.0 | 2.91 Comm | 0.31801 | 0.31801 | 0.31801 | 0.0 | 1.30 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0017147 | 0.0017147 | 0.0017147 | 0.0 | 0.01 Other | | 1.12 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 1147045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147045 -198.19555 -198.19555 8.6916085 -65.220297 44.888216 46.406906 -198.19555 0 1147100 -198.19595 -198.19595 -0.76823751 1.6376004 -3.3389023 -0.60341057 -198.19595 0 1147200 -198.19597 -198.19597 0.71427305 0.11387389 0.66899668 1.3599486 -198.19597 0 1147300 -198.19597 -198.19597 0.065006988 0.031134078 0.15284637 0.011040518 -198.19597 0 1147400 -198.19597 -198.19597 -0.10738601 -0.10760049 -0.11309508 -0.10146246 -198.19597 0 1147500 -198.19597 -198.19597 -0.00058591549 0.016016778 0.0019348116 -0.019709336 -198.19597 0 1147600 -198.19597 -198.19597 -0.0056220186 -0.011027518 -0.0042430753 -0.0015954628 -198.19597 0 1147671 -198.19597 -198.19597 0.00076168498 -0.00093330099 0.0033287856 -0.00011042963 -198.19597 0 Loop time of 20.3751 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19554716 -198.195972982 -198.195972982 Force two-norm initial, final = 0.375798 1.53119e-05 Force max component initial, final = 0.265704 1.35585e-05 Final line search alpha, max atom move = 1 1.35585e-05 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.561 | 18.561 | 18.561 | 0.0 | 91.10 Neigh | 0.80713 | 0.80713 | 0.80713 | 0.0 | 3.96 Comm | 0.28063 | 0.28063 | 0.28063 | 0.0 | 1.38 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0013964 | 0.0013964 | 0.0013964 | 0.0 | 0.01 Other | | 0.7244 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 103 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147671 -198.16687 -198.16687 10.197219 -62.682195 40.900042 52.373808 -198.16687 0 1147700 -198.16731 -198.16731 0.80689109 -0.81718115 1.3379753 1.8998791 -198.16731 0 1147800 -198.16735 -198.16735 -0.57424068 -1.8524307 -1.2885706 1.4182793 -198.16735 0 1147900 -198.16736 -198.16736 0.073385306 0.063512236 0.078918237 0.077725445 -198.16736 0 1148000 -198.16736 -198.16736 0.16170243 0.2085681 0.12487525 0.15166393 -198.16736 0 1148100 -198.16736 -198.16736 0.0010001653 0.0025958535 -0.044473962 0.044878604 -198.16736 0 1148200 -198.16736 -198.16736 0.020474383 0.015128296 0.044160427 0.0021344249 -198.16736 0 1148300 -198.16736 -198.16736 -0.013962884 -0.026932743 -0.010098626 -0.0048572831 -198.16736 0 1148400 -198.16736 -198.16736 0.00056151735 0.00098904359 -0.0016611418 0.0023566503 -198.16736 0 1148500 -198.16736 -198.16736 0.0013001148 0.0017011318 -0.00045765246 0.0026568651 -198.16736 0 1148600 -198.16736 -198.16736 1.8894882e-06 0.00021645552 -5.1148056e-05 -0.000159639 -198.16736 0 1148700 -198.16736 -198.16736 -6.462903e-05 -0.00013974195 3.0682489e-05 -8.4827624e-05 -198.16736 0 1148728 -198.16736 -198.16736 -1.5336753e-06 -2.993856e-06 -9.4255531e-07 -6.6461463e-07 -198.16736 0 Loop time of 34.1652 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.166866947 -198.167363083 -198.167363083 Force two-norm initial, final = 0.374566 2.75953e-07 Force max component initial, final = 0.255383 7.32444e-08 Final line search alpha, max atom move = 0.5 3.66222e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.056 | 31.056 | 31.056 | 0.0 | 90.90 Neigh | 1.1591 | 1.1591 | 1.1591 | 0.0 | 3.39 Comm | 0.60602 | 0.60602 | 0.60602 | 0.0 | 1.77 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.0024657 | 0.0024657 | 0.0024657 | 0.0 | 0.01 Other | | 1.341 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 146 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 : 1148728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148728 -198.13885 -198.13885 10.302695 -56.360798 34.872545 52.396339 -198.13885 0 1148800 -198.1393 -198.1393 1.1029669 1.463578 0.47564143 1.3696811 -198.1393 0 1148900 -198.13931 -198.13931 0.17987587 -0.1193961 -0.42864261 1.0876663 -198.13931 0 1149000 -198.13931 -198.13931 -0.05718938 -0.053166464 -0.083269222 -0.035132454 -198.13931 0 1149100 -198.13931 -198.13931 0.002308757 -0.024452713 0.058722769 -0.027343785 -198.13931 0 1149200 -198.13931 -198.13931 -0.00063767004 -0.0015425182 -2.4261773e-05 -0.00034623012 -198.13931 0 1149222 -198.13931 -198.13931 -0.00021223341 -0.00031869676 0.00025500931 -0.00057301277 -198.13931 0 Loop time of 16.2601 on 1 procs for 494 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.13884532 -198.139310274 -198.139310274 Force two-norm initial, final = 0.346732 5.58186e-06 Force max component initial, final = 0.229648 2.33455e-06 Final line search alpha, max atom move = 1 2.33455e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.497 | 14.497 | 14.497 | 0.0 | 89.15 Neigh | 0.86913 | 0.86913 | 0.86913 | 0.0 | 5.35 Comm | 0.3798 | 0.3798 | 0.3798 | 0.0 | 2.34 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.001075 | 0.001075 | 0.001075 | 0.0 | 0.01 Other | | 0.5133 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 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 : 1149222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149222 -198.11423 -198.11423 9.2397787 -46.366368 28.312973 45.772732 -198.11423 0 1149300 -198.11457 -198.11457 -1.1486649 -3.4748104 1.1657881 -1.1369723 -198.11457 0 1149400 -198.11458 -198.11458 -0.53498449 -0.53222165 -0.25560247 -0.81712935 -198.11458 0 1149500 -198.11458 -198.11458 0.28219582 0.096946475 0.007593252 0.74204774 -198.11458 0 1149600 -198.11459 -198.11459 -0.0010386619 0.0050485232 0.043193179 -0.051357688 -198.11459 0 1149700 -198.11459 -198.11459 0.012795618 0.13957106 -0.071790109 -0.029394095 -198.11459 0 1149800 -198.11459 -198.11459 -3.3317436e-05 -0.015735685 0.0045080557 0.011127677 -198.11459 0 1149900 -198.11459 -198.11459 0.0021835253 -0.015269354 0.014401517 0.0074184133 -198.11459 0 1149935 -198.11459 -198.11459 0.0058532929 0.0029645711 -0.0012100418 0.015805349 -198.11459 0 Loop time of 23.9325 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.114231636 -198.11458558 -198.11458558 Force two-norm initial, final = 0.291772 8.02332e-05 Force max component initial, final = 0.188942 6.44011e-05 Final line search alpha, max atom move = 1 6.44011e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.857 | 20.857 | 20.857 | 0.0 | 87.15 Neigh | 1.6441 | 1.6441 | 1.6441 | 0.0 | 6.87 Comm | 0.38593 | 0.38593 | 0.38593 | 0.0 | 1.61 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0015972 | 0.0015972 | 0.0015972 | 0.0 | 0.01 Other | | 1.044 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 196 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 : 1149935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149935 -198.0952 -198.0952 6.125929 -34.896956 19.88553 33.389214 -198.0952 0 1150000 -198.0954 -198.0954 0.66114762 0.6049618 2.3139055 -0.93542444 -198.0954 0 1150100 -198.09541 -198.09541 -0.013544656 -0.012778073 -0.043823779 0.015967882 -198.09541 0 1150200 -198.09541 -198.09541 -0.015533796 -0.020626461 0.020516036 -0.046490963 -198.09541 0 1150300 -198.09541 -198.09541 0.0020670221 0.00072144263 0.0017729963 0.0037066273 -198.09541 0 1150400 -198.09541 -198.09541 0.0093807992 0.02897689 0.010991915 -0.011826407 -198.09541 0 1150500 -198.09541 -198.09541 0.0011219823 0.0017902418 0.002235375 -0.00065966992 -198.09541 0 1150533 -198.09541 -198.09541 -0.0039644933 -0.0051458109 -0.0014182634 -0.0053294057 -198.09541 0 Loop time of 19.0742 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.095204228 -198.095409666 -198.095409666 Force two-norm initial, final = 0.214714 3.64382e-05 Force max component initial, final = 0.142217 2.17177e-05 Final line search alpha, max atom move = 1 2.17177e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.69 | 17.69 | 17.69 | 0.0 | 92.74 Neigh | 0.40227 | 0.40227 | 0.40227 | 0.0 | 2.11 Comm | 0.28577 | 0.28577 | 0.28577 | 0.0 | 1.50 Output | 0.020687 | 0.020687 | 0.020687 | 0.0 | 0.11 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.01 Other | | 0.6743 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 48 Dangerous builds = 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 : 1150533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150533 -198.08317 -198.08317 2.5277351 -22.513133 11.112903 18.983436 -198.08317 0 1150600 -198.08324 -198.08324 -2.0355488 -1.8971648 -3.1906507 -1.018831 -198.08324 0 1150700 -198.08324 -198.08324 0.30217699 0.71509886 0.44043365 -0.24900154 -198.08324 0 1150800 -198.08324 -198.08324 -0.0088524815 0.016333994 -0.00029484091 -0.042596598 -198.08324 0 1150900 -198.08324 -198.08324 -0.0015525865 -0.0046812076 -0.0035058309 0.0035292789 -198.08324 0 1151000 -198.08324 -198.08324 0.0016235991 -0.0023679281 0.0053592921 0.0018794332 -198.08324 0 1151100 -198.08324 -198.08324 1.2402403e-05 -1.8401971e-05 9.8176861e-05 -4.2567681e-05 -198.08324 0 1151200 -198.08324 -198.08324 7.3105194e-06 -1.1949837e-05 2.657707e-05 7.3043259e-06 -198.08324 0 1151300 -198.08324 -198.08324 1.1333787e-06 1.1570026e-06 1.0916352e-06 1.1514982e-06 -198.08324 0 1151336 -198.08324 -198.08324 4.7831619e-09 4.2498851e-09 7.5338479e-09 2.5657526e-09 -198.08324 0 Loop time of 25.4367 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.083165475 -198.083244889 -198.083244889 Force two-norm initial, final = 0.129513 5.29303e-11 Force max component initial, final = 0.0917544 3.07039e-11 Final line search alpha, max atom move = 1 3.07039e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.962 | 22.962 | 22.962 | 0.0 | 90.27 Neigh | 0.62552 | 0.62552 | 0.62552 | 0.0 | 2.46 Comm | 0.5299 | 0.5299 | 0.5299 | 0.0 | 2.08 Output | 0.0003345 | 0.0003345 | 0.0003345 | 0.0 | 0.00 Modify | 0.0017736 | 0.0017736 | 0.0017736 | 0.0 | 0.01 Other | | 1.318 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 1151336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151336 -198.07908 -198.07908 1.1044546 -7.7000502 3.0656333 7.9477807 -198.07908 0 1151400 -198.07909 -198.07909 -0.17002007 -0.18531564 -0.13668218 -0.18806238 -198.07909 0 1151500 -198.07909 -198.07909 -0.017031868 0.016969905 0.01266995 -0.080735459 -198.07909 0 1151600 -198.07909 -198.07909 -0.00052529345 -0.0035042816 -0.0044905881 0.0064189893 -198.07909 0 1151700 -198.07909 -198.07909 0.00062179381 0.00076509513 0.00068889358 0.00041139273 -198.07909 0 1151800 -198.07909 -198.07909 4.0526173e-06 -7.1962638e-06 1.4130307e-05 5.2238093e-06 -198.07909 0 1151900 -198.07909 -198.07909 -3.3054518e-06 2.1639992e-06 -7.8264943e-06 -4.2538604e-06 -198.07909 0 1151903 -198.07909 -198.07909 2.2947974e-08 2.8732553e-07 -2.5429236e-07 3.5810757e-08 -198.07909 0 Loop time of 17.5628 on 1 procs for 567 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.07907732 -198.079088892 -198.079088892 Force two-norm initial, final = 0.0473146 2.95765e-09 Force max component initial, final = 0.032393 1.17112e-09 Final line search alpha, max atom move = 1 1.17112e-09 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.642 | 16.642 | 16.642 | 0.0 | 94.76 Neigh | 0.011364 | 0.011364 | 0.011364 | 0.0 | 0.06 Comm | 0.19748 | 0.19748 | 0.19748 | 0.0 | 1.12 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.00 Modify | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 0.01 Other | | 0.7107 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 1151903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151903 -198.08332 -198.08332 -2.0100587 7.8490704 -4.4307226 -9.4485238 -198.08332 0 1152000 -198.08333 -198.08333 0.065300958 -0.061684926 0.14026557 0.11732223 -198.08333 0 1152100 -198.08334 -198.08334 -0.01859041 -0.01192474 -0.018330391 -0.0255161 -198.08334 0 1152174 -198.08334 -198.08334 -6.7798469e-05 0.0014311982 -0.00070686833 -0.00092772527 -198.08334 0 Loop time of 8.56199 on 1 procs for 271 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.083322738 -198.083335136 -198.083335136 Force two-norm initial, final = 0.0536413 2.30213e-05 Force max component initial, final = 0.0385101 5.83289e-06 Final line search alpha, max atom move = 1 5.83289e-06 Iterations, force evaluations = 271 542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9515 | 7.9515 | 7.9515 | 0.0 | 92.87 Neigh | 0.09717 | 0.09717 | 0.09717 | 0.0 | 1.13 Comm | 0.15579 | 0.15579 | 0.15579 | 0.0 | 1.82 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.01 Other | | 0.3569 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1152174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152174 -198.09559 -198.09559 -3.7076161 20.181392 -11.946635 -19.357606 -198.09559 0 1152200 -198.09565 -198.09565 -0.21752828 -0.045111159 -0.51679359 -0.090680094 -198.09565 0 1152300 -198.09566 -198.09566 0.024959641 0.0830483 0.11836274 -0.12653212 -198.09566 0 1152400 -198.09566 -198.09566 -0.1000129 -0.13993961 -0.11771999 -0.042379084 -198.09566 0 1152500 -198.09566 -198.09566 -0.040638596 -0.077205274 0.025525695 -0.070236208 -198.09566 0 1152600 -198.09566 -198.09566 -0.003423213 -0.0012067968 -0.0034560079 -0.0056068343 -198.09566 0 1152700 -198.09566 -198.09566 -0.00077917696 -0.00073452037 -0.0010589483 -0.0005440622 -198.09566 0 1152783 -198.09566 -198.09566 4.4746455e-06 8.7137325e-06 3.7950864e-06 9.1511747e-07 -198.09566 0 Loop time of 19.2621 on 1 procs for 609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.095585048 -198.095661621 -198.095661621 Force two-norm initial, final = 0.125158 6.04767e-08 Force max component initial, final = 0.0822533 3.55096e-08 Final line search alpha, max atom move = 1 3.55096e-08 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.531 | 17.531 | 17.531 | 0.0 | 91.01 Neigh | 0.29332 | 0.29332 | 0.29332 | 0.0 | 1.52 Comm | 0.45273 | 0.45273 | 0.45273 | 0.0 | 2.35 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.021651 | 0.021651 | 0.021651 | 0.0 | 0.11 Other | | 0.963 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1152783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152783 -198.11485 -198.11485 -7.2466154 33.439398 -19.939487 -35.239757 -198.11485 0 1152800 -198.11501 -198.11501 1.6538658 4.5712707 0.082864792 0.30746189 -198.11501 0 1152900 -198.11505 -198.11505 -1.3953667 -1.9272901 -2.8149841 0.55617399 -198.11505 0 1153000 -198.11505 -198.11505 0.67443377 0.57582024 0.71267763 0.73480342 -198.11505 0 1153100 -198.11505 -198.11505 0.11521126 0.13784379 0.10818737 0.099602631 -198.11505 0 1153200 -198.11505 -198.11505 0.0011270236 -0.019660833 -0.0066541203 0.029696024 -198.11505 0 1153300 -198.11505 -198.11505 -0.0092471592 -0.0035567496 -0.015369408 -0.0088153197 -198.11505 0 1153400 -198.11505 -198.11505 -2.590508e-06 7.2909743e-05 2.0279546e-05 -0.00010096081 -198.11505 0 1153500 -198.11505 -198.11505 3.3689898e-09 -3.4251343e-08 5.8201203e-08 -1.384289e-08 -198.11505 0 1153514 -198.11505 -198.11505 1.3486796e-08 -1.5997053e-08 -2.271333e-08 7.9170771e-08 -198.11505 0 Loop time of 23.6192 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 = -198.114847042 -198.115051162 -198.115051162 Force two-norm initial, final = 0.21578 4.33328e-10 Force max component initial, final = 0.143622 3.22686e-10 Final line search alpha, max atom move = 1 3.22686e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.127 | 21.127 | 21.127 | 0.0 | 89.45 Neigh | 1.09 | 1.09 | 1.09 | 0.0 | 4.62 Comm | 0.26466 | 0.26466 | 0.26466 | 0.0 | 1.12 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0016541 | 0.0016541 | 0.0016541 | 0.0 | 0.01 Other | | 1.135 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1153514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153514 -198.13965 -198.13965 -9.5000103 44.141679 -27.384473 -45.257237 -198.13965 0 1153600 -198.13998 -198.13998 -0.79320838 -1.1173797 -0.6402792 -0.62196624 -198.13998 0 1153700 -198.13999 -198.13999 0.22055671 -0.047841365 -0.058774203 0.76828568 -198.13999 0 1153800 -198.13999 -198.13999 -0.059615576 0.051988164 0.030057777 -0.26089267 -198.13999 0 1153900 -198.13999 -198.13999 -0.026483851 -0.0036044432 -0.0033933362 -0.072453772 -198.13999 0 1154000 -198.13999 -198.13999 -0.0032637154 -0.0073284799 -0.010621191 0.0081585247 -198.13999 0 1154100 -198.13999 -198.13999 0.010760687 -0.0027938857 0.013580494 0.021495453 -198.13999 0 1154200 -198.13999 -198.13999 0.0035914152 0.013862301 0.004833015 -0.0079210705 -198.13999 0 1154300 -198.13999 -198.13999 -0.024332165 -0.039956125 -0.0091875446 -0.023852826 -198.13999 0 1154400 -198.13999 -198.13999 -0.0026825449 -0.012337665 -0.025891625 0.030181655 -198.13999 0 1154463 -198.13999 -198.13999 0.0030566256 0.0065943291 -0.007067518 0.0096430655 -198.13999 0 Loop time of 30.3324 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.139652129 -198.139994527 -198.139994527 Force two-norm initial, final = 0.282987 6.10742e-05 Force max component initial, final = 0.184436 3.93016e-05 Final line search alpha, max atom move = 1 3.93016e-05 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.897 | 27.897 | 27.897 | 0.0 | 91.97 Neigh | 0.52099 | 0.52099 | 0.52099 | 0.0 | 1.72 Comm | 0.50318 | 0.50318 | 0.50318 | 0.0 | 1.66 Output | 0.00040841 | 0.00040841 | 0.00040841 | 0.0 | 0.00 Modify | 0.0021229 | 0.0021229 | 0.0021229 | 0.0 | 0.01 Other | | 1.409 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 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 : 1154463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154463 -198.16791 -198.16791 -9.5309047 54.624306 -33.276696 -49.940324 -198.16791 0 1154500 -198.16832 -198.16832 3.3215307 1.4398316 -0.34993385 8.8746942 -198.16832 0 1154600 -198.16835 -198.16835 0.15064932 -0.12716947 -0.12609365 0.70521108 -198.16835 0 1154700 -198.16836 -198.16836 0.036877768 -0.0041037011 0.011959218 0.10277779 -198.16836 0 1154800 -198.16836 -198.16836 -0.11877483 -0.29874448 -0.035244984 -0.022335034 -198.16836 0 1154900 -198.16836 -198.16836 0.006777817 0.017954416 0.016651173 -0.014272138 -198.16836 0 1155000 -198.16836 -198.16836 -0.025111326 -0.05597688 -0.028464215 0.0091071162 -198.16836 0 1155100 -198.16836 -198.16836 0.0016658386 0.019741349 0.0014694534 -0.016213287 -198.16836 0 1155200 -198.16836 -198.16836 -0.0050210122 -0.0063741704 -0.010985749 0.0022968827 -198.16836 0 1155300 -198.16836 -198.16836 -0.006036556 -0.006721828 -0.0055615791 -0.0058262609 -198.16836 0 1155400 -198.16836 -198.16836 -0.00082770355 0.00086553197 -0.0010612461 -0.0022873966 -198.16836 0 1155500 -198.16836 -198.16836 -0.00053363565 -0.00065773201 0.000222742 -0.0011659169 -198.16836 0 1155600 -198.16836 -198.16836 -0.00041290123 -0.00095647022 -0.00014814102 -0.00013409246 -198.16836 0 1155700 -198.16836 -198.16836 6.5252859e-05 2.3723077e-05 9.8749433e-05 7.3286068e-05 -198.16836 0 1155704 -198.16836 -198.16836 4.9642437e-05 -9.1387074e-05 0.0003138642 -7.3549819e-05 -198.16836 0 Loop time of 39.6373 on 1 procs for 1241 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.167910617 -198.168355662 -198.168355662 Force two-norm initial, final = 0.333086 1.36811e-06 Force max component initial, final = 0.22259 1.27912e-06 Final line search alpha, max atom move = 1 1.27912e-06 Iterations, force evaluations = 1241 2481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.879 | 35.879 | 35.879 | 0.0 | 90.52 Neigh | 1.5753 | 1.5753 | 1.5753 | 0.0 | 3.97 Comm | 0.64845 | 0.64845 | 0.64845 | 0.0 | 1.64 Output | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.00 Modify | 0.0028012 | 0.0028012 | 0.0028012 | 0.0 | 0.01 Other | | 1.531 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 156 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 : 1155704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155704 -198.19678 -198.19678 -9.1126646 61.589931 -38.530912 -50.397014 -198.19678 0 1155800 -198.19725 -198.19725 -0.15790476 -1.2746484 0.61146284 0.1894713 -198.19725 0 1155900 -198.19726 -198.19726 -0.019356262 0.16385897 -0.047612003 -0.17431576 -198.19726 0 1156000 -198.19726 -198.19726 -0.0015825215 0.0033270532 0.014145455 -0.022220072 -198.19726 0 1156100 -198.19726 -198.19726 0.0016657318 0.036710031 -0.0020831227 -0.029629713 -198.19726 0 1156200 -198.19726 -198.19726 -0.011450047 -0.045589591 -0.0034250852 0.014664535 -198.19726 0 1156300 -198.19726 -198.19726 -0.0016306881 -0.011541177 -0.0072834866 0.013932599 -198.19726 0 1156307 -198.19726 -198.19726 -0.0049182561 -0.0051267222 -0.0065648727 -0.0030631733 -198.19726 0 Loop time of 19.6191 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196783821 -198.197261848 -198.197261848 Force two-norm initial, final = 0.362564 4.30993e-05 Force max component initial, final = 0.250953 2.67534e-05 Final line search alpha, max atom move = 1 2.67534e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.409 | 17.409 | 17.409 | 0.0 | 88.73 Neigh | 0.96169 | 0.96169 | 0.96169 | 0.0 | 4.90 Comm | 0.39242 | 0.39242 | 0.39242 | 0.0 | 2.00 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.01 Other | | 0.8548 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 98 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1156307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156307 -198.22289 -198.22289 -8.3628253 62.438296 -43.549978 -43.976794 -198.22289 0 1156400 -198.22329 -198.22329 0.48386665 1.8048159 0.14283274 -0.49604866 -198.22329 0 1156500 -198.2233 -198.2233 -0.00022948369 0.41141016 0.20093602 -0.61303463 -198.2233 0 1156600 -198.2233 -198.2233 0.24003543 0.35830601 0.35063228 0.011168015 -198.2233 0 1156700 -198.22331 -198.22331 0.03022455 0.039339643 0.037748602 0.013585406 -198.22331 0 1156800 -198.22331 -198.22331 -0.013582895 -0.18568949 0.15753465 -0.012593846 -198.22331 0 1156900 -198.22331 -198.22331 -0.0066967653 0.019670479 0.0046186152 -0.04437939 -198.22331 0 1157000 -198.22331 -198.22331 0.031497479 0.019102504 0.01521841 0.060171523 -198.22331 0 1157100 -198.22331 -198.22331 -0.00026344795 -0.0014117854 0.0014988083 -0.00087736672 -198.22331 0 1157156 -198.22331 -198.22331 2.1149389e-05 0.00065135848 -0.00075438599 0.00016647568 -198.22331 0 Loop time of 27.3274 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.222888488 -198.223305651 -198.223305651 Force two-norm initial, final = 0.360087 4.64949e-06 Force max component initial, final = 0.254389 3.07415e-06 Final line search alpha, max atom move = 1 3.07415e-06 Iterations, force evaluations = 849 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.946 | 24.946 | 24.946 | 0.0 | 91.28 Neigh | 0.9806 | 0.9806 | 0.9806 | 0.0 | 3.59 Comm | 0.34733 | 0.34733 | 0.34733 | 0.0 | 1.27 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 0.01 Other | | 1.051 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 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 : 1157156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157156 -198.24249 -198.24249 -7.2059642 59.987226 -46.463923 -35.141195 -198.24249 0 1157200 -198.24275 -198.24275 -0.27538438 -0.56186091 1.0363742 -1.3006664 -198.24275 0 1157300 -198.24277 -198.24277 -0.72857838 -1.0389971 -0.5492634 -0.59747464 -198.24277 0 1157400 -198.24277 -198.24277 -0.34013927 -0.043352371 -0.032272053 -0.9447934 -198.24277 0 1157500 -198.24277 -198.24277 -0.15284257 -0.04015177 -0.052944358 -0.36543157 -198.24277 0 1157600 -198.24277 -198.24277 0.22399393 0.0045080077 -0.15346316 0.82093694 -198.24277 0 1157700 -198.24277 -198.24277 0.012522767 0.02889627 -0.017883872 0.026555904 -198.24277 0 1157800 -198.24277 -198.24277 -0.055854344 -0.10069854 -0.060037956 -0.0068265348 -198.24277 0 1157900 -198.24277 -198.24277 -0.0052065987 -0.0052453403 -0.0023121414 -0.0080623145 -198.24277 0 1158000 -198.24277 -198.24277 -0.0022819008 -0.0018065078 0.0018959052 -0.0069350997 -198.24277 0 1158100 -198.24277 -198.24277 0.00027126406 0.00039255597 -0.00099262763 0.0014138639 -198.24277 0 1158200 -198.24277 -198.24277 0.00014909308 7.1953944e-05 8.4025256e-05 0.00029130006 -198.24277 0 1158218 -198.24277 -198.24277 0.0017184745 0.0017376067 0.0017305645 0.0016872524 -198.24277 0 Loop time of 33.8068 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.242493878 -198.242772077 -198.242772077 Force two-norm initial, final = 0.341815 1.21372e-05 Force max component initial, final = 0.244382 7.07575e-06 Final line search alpha, max atom move = 1 7.07575e-06 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.239 | 31.239 | 31.239 | 0.0 | 92.40 Neigh | 0.72181 | 0.72181 | 0.72181 | 0.0 | 2.14 Comm | 0.62283 | 0.62283 | 0.62283 | 0.0 | 1.84 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.0023534 | 0.0023534 | 0.0023534 | 0.0 | 0.01 Other | | 1.22 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 103 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 : 1158218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158218 -198.25181 -198.25181 -2.0813686 55.932178 -46.974044 -15.202241 -198.25181 0 1158300 -198.25193 -198.25193 -0.15708977 -0.23326604 -0.51334121 0.27533794 -198.25193 0 1158400 -198.25193 -198.25193 0.34516996 0.58521997 0.51382747 -0.063537575 -198.25193 0 1158500 -198.25193 -198.25193 0.22033303 0.34145667 0.36456186 -0.045019432 -198.25193 0 1158600 -198.25193 -198.25193 0.24960813 0.36013231 0.43996614 -0.051274058 -198.25193 0 1158700 -198.25193 -198.25193 0.090207189 0.17731458 0.15696957 -0.063662586 -198.25193 0 1158800 -198.25193 -198.25193 0.1703084 0.2820346 0.30458185 -0.075691262 -198.25193 0 1158900 -198.25193 -198.25193 0.024535393 0.044535877 0.040715215 -0.011644914 -198.25193 0 1159000 -198.25193 -198.25193 -0.010787205 -0.066877954 -0.0046726672 0.039189006 -198.25193 0 1159100 -198.25193 -198.25193 -0.0017749907 0.0058680695 0.010608996 -0.021802038 -198.25193 0 1159200 -198.25193 -198.25193 0.0028909582 -0.01165326 0.022139293 -0.0018131582 -198.25193 0 1159300 -198.25193 -198.25193 -0.0039503834 0.006124355 -0.01952541 0.0015499053 -198.25193 0 1159400 -198.25193 -198.25193 -0.00022067487 -0.0011953575 -0.0039786155 0.0045119484 -198.25193 0 1159500 -198.25193 -198.25193 -0.010341924 -0.011349437 -0.011752466 -0.0079238693 -198.25193 0 1159600 -198.25193 -198.25193 0.00028861257 -0.0058744584 -0.0045429715 0.011283268 -198.25193 0 1159626 -198.25193 -198.25193 6.5472536e-08 3.2801384e-05 -3.4170149e-05 1.5651828e-06 -198.25193 0 Loop time of 43.8999 on 1 procs for 1408 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 = -198.251814196 -198.251933499 -198.251933499 Force two-norm initial, final = 0.304246 1.7578e-06 Force max component initial, final = 0.227849 3.67681e-07 Final line search alpha, max atom move = 0.5 1.8384e-07 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.229 | 41.229 | 41.229 | 0.0 | 93.92 Neigh | 0.25727 | 0.25727 | 0.25727 | 0.0 | 0.59 Comm | 0.58014 | 0.58014 | 0.58014 | 0.0 | 1.32 Output | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.00 Modify | 0.019401 | 0.019401 | 0.019401 | 0.0 | 0.04 Other | | 1.813 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159626 -198.24757 -198.24757 1.0331256 44.380881 -45.971022 4.6895177 -198.24757 0 1159700 -198.24763 -198.24763 0.4896084 0.67283166 0.29248418 0.50350936 -198.24763 0 1159800 -198.24763 -198.24763 0.13356841 0.018549547 0.079537412 0.30261826 -198.24763 0 1159900 -198.24763 -198.24763 0.13055346 0.086271255 0.057703 0.24768613 -198.24763 0 1160000 -198.24763 -198.24763 0.059513057 0.099481057 0.073824232 0.0052338808 -198.24763 0 1160100 -198.24763 -198.24763 0.078091386 0.15715936 0.15300669 -0.075891897 -198.24763 0 1160200 -198.24763 -198.24763 0.058634083 0.1305227 0.13218763 -0.086808074 -198.24763 0 1160300 -198.24763 -198.24763 0.05240168 0.11737132 0.11543209 -0.075598377 -198.24763 0 1160400 -198.24763 -198.24763 -0.012620705 -0.16498351 -0.031444799 0.1585662 -198.24763 0 1160500 -198.24763 -198.24763 0.0013915402 0.0025005499 0.0011307223 0.00054334844 -198.24763 0 1160600 -198.24763 -198.24763 6.7005565e-07 2.3862394e-07 2.1428788e-07 1.5572551e-06 -198.24763 0 1160667 -198.24763 -198.24763 -3.2726757e-06 -2.5575793e-06 -6.6327614e-06 -6.2768631e-07 -198.24763 0 Loop time of 32.284 on 1 procs for 1041 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.247568015 -198.247634437 -198.247634437 Force two-norm initial, final = 0.261125 3.1735e-08 Force max component initial, final = 0.187267 2.70274e-08 Final line search alpha, max atom move = 1 2.70274e-08 Iterations, force evaluations = 1041 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.477 | 30.477 | 30.477 | 0.0 | 94.40 Neigh | 0.22127 | 0.22127 | 0.22127 | 0.0 | 0.69 Comm | 0.39322 | 0.39322 | 0.39322 | 0.0 | 1.22 Output | 0.00046039 | 0.00046039 | 0.00046039 | 0.0 | 0.00 Modify | 0.022726 | 0.022726 | 0.022726 | 0.0 | 0.07 Other | | 1.169 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 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 : 1160667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160667 -198.22778 -198.22778 6.7904077 29.089962 -44.050019 35.331281 -198.22778 0 1160700 -198.22801 -198.22801 3.614764 4.0115516 3.732594 3.1001465 -198.22801 0 1160800 -198.22803 -198.22803 0.34950529 0.093144982 0.2679796 0.68739127 -198.22803 0 1160900 -198.22803 -198.22803 -0.16907561 -0.11721204 0.0020963292 -0.39211113 -198.22803 0 1161000 -198.22803 -198.22803 -0.19981357 -0.071799025 -0.12961375 -0.39802793 -198.22803 0 1161100 -198.22803 -198.22803 -0.023252822 -0.14380396 0.0058236072 0.06822189 -198.22803 0 1161200 -198.22803 -198.22803 0.018171649 0.054269043 0.017579556 -0.017333651 -198.22803 0 1161300 -198.22803 -198.22803 -0.0030998729 -0.038852295 0.038566451 -0.0090137741 -198.22803 0 1161400 -198.22803 -198.22803 -0.002111767 -0.018755509 0.043872332 -0.031452124 -198.22803 0 1161500 -198.22803 -198.22803 -5.328676e-05 -5.3832389e-05 -4.943015e-05 -5.6597742e-05 -198.22803 0 1161600 -198.22803 -198.22803 -4.1064207e-08 2.3336276e-07 -4.1939967e-07 6.2844295e-08 -198.22803 0 1161612 -198.22803 -198.22803 1.0432832e-08 2.2385344e-08 -2.1533957e-08 3.0447108e-08 -198.22803 0 Loop time of 29.8315 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.227777296 -198.228028731 -198.228028731 Force two-norm initial, final = 0.260372 5.62452e-10 Force max component initial, final = 0.179444 1.24079e-10 Final line search alpha, max atom move = 0.5 6.20395e-11 Iterations, force evaluations = 945 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.332 | 27.332 | 27.332 | 0.0 | 91.62 Neigh | 0.77659 | 0.77659 | 0.77659 | 0.0 | 2.60 Comm | 0.53094 | 0.53094 | 0.53094 | 0.0 | 1.78 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.00 Modify | 0.002115 | 0.002115 | 0.002115 | 0.0 | 0.01 Other | | 1.19 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 80 Dangerous builds = 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 : 1161612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161612 -198.19201 -198.19201 14.094662 14.244149 -38.980271 67.020108 -198.19201 0 1161700 -198.19268 -198.19268 0.65242006 4.4997754 -1.4669306 -1.0755846 -198.19268 0 1161800 -198.19271 -198.19271 0.27621483 0.50985218 0.46938577 -0.15059347 -198.19271 0 1161900 -198.19271 -198.19271 0.71506538 1.169821 1.1945594 -0.21918427 -198.19271 0 1162000 -198.19271 -198.19271 -0.4636425 -0.86891853 -5.47219e-06 -0.5220035 -198.19271 0 1162100 -198.19271 -198.19271 0.087786322 0.16647423 0.11324416 -0.016359424 -198.19271 0 1162200 -198.19271 -198.19271 0.16705456 0.23093934 0.27616123 -0.0059368894 -198.19271 0 1162300 -198.19271 -198.19271 0.026476684 0.045160536 0.050832551 -0.016563034 -198.19271 0 1162400 -198.19271 -198.19271 0.093913955 0.13428435 0.091572255 0.055885258 -198.19271 0 1162500 -198.19271 -198.19271 0.0048752864 0.027491541 -0.00016114283 -0.012704539 -198.19271 0 1162600 -198.19271 -198.19271 -0.0044623714 -0.0025231471 -0.0071782986 -0.0036856685 -198.19271 0 1162700 -198.19271 -198.19271 -0.00088780181 -0.00087705047 -0.00092895986 -0.00085739509 -198.19271 0 1162734 -198.19271 -198.19271 4.6793387e-08 2.5669671e-07 -1.1859375e-07 2.2772054e-09 -198.19271 0 Loop time of 35.9845 on 1 procs for 1122 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.192014704 -198.19271464 -198.19271464 Force two-norm initial, final = 0.32538 1.32839e-08 Force max component initial, final = 0.273058 2.65928e-09 Final line search alpha, max atom move = 0.5 1.32964e-09 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.838 | 32.838 | 32.838 | 0.0 | 91.26 Neigh | 1.3476 | 1.3476 | 1.3476 | 0.0 | 3.75 Comm | 0.54552 | 0.54552 | 0.54552 | 0.0 | 1.52 Output | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.00 Modify | 0.0025182 | 0.0025182 | 0.0025182 | 0.0 | 0.01 Other | | 1.251 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 142 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1162734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162734 -198.14177 -198.14177 16.478058 -4.6583784 -34.704607 88.79716 -198.14177 0 1162800 -198.143 -198.143 -2.9298985 -7.2135021 -6.043764 4.4675708 -198.143 0 1162900 -198.14306 -198.14306 -2.2993641 -3.6820856 -2.5527104 -0.66329633 -198.14306 0 1163000 -198.14308 -198.14308 -0.80623424 -1.1911033 -1.1683313 -0.059268122 -198.14308 0 1163100 -198.14308 -198.14308 0.71846051 0.62590394 0.59391627 0.93556133 -198.14308 0 1163200 -198.14308 -198.14308 0.30029505 0.14490172 0.15185056 0.60413287 -198.14308 0 1163300 -198.14308 -198.14308 0.10686602 0.10422619 0.10571704 0.11065482 -198.14308 0 1163400 -198.14308 -198.14308 0.15085682 0.20941289 0.1665153 0.076642257 -198.14308 0 1163500 -198.14308 -198.14308 0.0085525041 -0.049939455 0.053499068 0.022097899 -198.14308 0 1163600 -198.14308 -198.14308 0.0039632784 0.071777825 -0.019417576 -0.040470414 -198.14308 0 1163700 -198.14308 -198.14308 -0.0065324395 -0.0062634345 -0.0083035752 -0.0050303087 -198.14308 0 1163800 -198.14308 -198.14308 -0.0040669349 -0.0046454047 -0.0047460087 -0.0028093915 -198.14308 0 1163900 -198.14308 -198.14308 -0.0018450541 -0.0021957777 -0.00092404225 -0.0024153423 -198.14308 0 1164000 -198.14308 -198.14308 -0.0010464569 -0.00093556959 -0.00024605194 -0.0019577492 -198.14308 0 1164100 -198.14308 -198.14308 -0.0017291988 -0.0012419333 -0.002166708 -0.0017789551 -198.14308 0 1164200 -198.14308 -198.14308 0.00024177489 0.00039082106 0.0010867667 -0.00075226312 -198.14308 0 1164300 -198.14308 -198.14308 0.0020181541 0.0013885178 0.0022710394 0.0023949053 -198.14308 0 1164400 -198.14308 -198.14308 4.114949e-05 2.0224406e-05 2.862895e-05 7.4595114e-05 -198.14308 0 1164500 -198.14308 -198.14308 -3.8727919e-07 -8.993407e-05 0.0001097676 -2.0995363e-05 -198.14308 0 1164600 -198.14308 -198.14308 5.2069604e-05 8.4271373e-06 4.3134374e-05 0.0001046473 -198.14308 0 1164700 -198.14308 -198.14308 1.8033592e-05 2.5847043e-05 -9.9256338e-07 2.9246296e-05 -198.14308 0 1164800 -198.14308 -198.14308 1.0273215e-05 6.8503481e-06 4.3708222e-06 1.9598475e-05 -198.14308 0 1164900 -198.14308 -198.14308 -3.0187679e-08 2.3596481e-08 -3.4647969e-08 -7.9511549e-08 -198.14308 0 1165000 -198.14308 -198.14308 -6.3471006e-10 -3.0542553e-09 -3.5431342e-09 4.6932593e-09 -198.14308 0 1165024 -198.14308 -198.14308 -4.1994993e-10 -5.2922792e-10 -4.043637e-10 -3.2625816e-10 -198.14308 0 Loop time of 72.6252 on 1 procs for 2290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.141771974 -198.14307877 -198.14307877 Force two-norm initial, final = 0.395795 4.52638e-12 Force max component initial, final = 0.361828 2.15696e-12 Final line search alpha, max atom move = 1 2.15696e-12 Iterations, force evaluations = 2290 4577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.74 | 66.74 | 66.74 | 0.0 | 91.90 Neigh | 1.4342 | 1.4342 | 1.4342 | 0.0 | 1.97 Comm | 1.5072 | 1.5072 | 1.5072 | 0.0 | 2.08 Output | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.00 Modify | 0.021462 | 0.021462 | 0.021462 | 0.0 | 0.03 Other | | 2.921 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 224 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1165024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165024 -198.08006 -198.08006 19.749143 -22.047844 -29.261249 110.55652 -198.08006 0 1165100 -198.08187 -198.08187 2.4470089 -0.73568775 1.8600313 6.216683 -198.08187 0 1165200 -198.08197 -198.08197 1.7732697 2.9442244 0.76320722 1.6123774 -198.08197 0 1165300 -198.08199 -198.08199 -0.16467807 -0.8694638 0.053120329 0.32230926 -198.08199 0 1165400 -198.08199 -198.08199 -0.15535754 -0.085448415 -0.037962067 -0.34266214 -198.08199 0 1165500 -198.08199 -198.08199 -0.27406463 -0.11540283 -0.14113984 -0.56565123 -198.08199 0 1165600 -198.08199 -198.08199 -0.13676876 -0.10551898 -0.11020268 -0.19458462 -198.08199 0 1165700 -198.08199 -198.08199 0.045606956 0.012448901 0.026212917 0.098159052 -198.08199 0 1165800 -198.08199 -198.08199 0.1998134 0.13472492 0.038542418 0.42617286 -198.08199 0 1165900 -198.08199 -198.08199 0.061265572 0.086304608 0.02342873 0.074063377 -198.08199 0 1166000 -198.08199 -198.08199 -0.0091964128 -0.023836778 0.0040661363 -0.0078185966 -198.08199 0 1166100 -198.08199 -198.08199 4.0634777e-05 -0.0013309605 0.0026346139 -0.001181749 -198.08199 0 1166200 -198.08199 -198.08199 0.00078125145 0.0007819363 0.00072458341 0.00083723464 -198.08199 0 1166300 -198.08199 -198.08199 0.00026624162 -0.00049318773 0.00093612024 0.00035579235 -198.08199 0 1166400 -198.08199 -198.08199 -2.006152e-05 -5.5685893e-05 1.0490931e-05 -1.4989599e-05 -198.08199 0 1166455 -198.08199 -198.08199 3.1218929e-09 -5.1439227e-08 -3.4442872e-08 9.5247778e-08 -198.08199 0 Loop time of 46.3557 on 1 procs for 1431 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.080059211 -198.081994242 -198.081994242 Force two-norm initial, final = 0.483308 9.69703e-08 Force max component initial, final = 0.450567 2.31121e-08 Final line search alpha, max atom move = 0.5 1.15561e-08 Iterations, force evaluations = 1431 2861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.801 | 41.801 | 41.801 | 0.0 | 90.18 Neigh | 2.1117 | 2.1117 | 2.1117 | 0.0 | 4.56 Comm | 0.6315 | 0.6315 | 0.6315 | 0.0 | 1.36 Output | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.00 Modify | 0.043865 | 0.043865 | 0.043865 | 0.0 | 0.09 Other | | 1.767 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 254 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166455 -198.01058 -198.01058 24.722114 -33.954031 -23.398487 131.51886 -198.01058 0 1166500 -198.0127 -198.0127 8.1769663 1.8749094 18.600444 4.055545 -198.0127 0 1166600 -198.01296 -198.01296 -0.24868001 -2.0840341 -4.7499024 6.0878964 -198.01296 0 1166700 -198.01308 -198.01308 0.065669019 -1.8129934 4.4317779 -2.4217774 -198.01308 0 1166800 -198.0131 -198.0131 -0.13429556 -0.1298269 -1.0448666 0.7718068 -198.0131 0 1166900 -198.0131 -198.0131 -0.081025119 0.095214845 -0.020287478 -0.31800272 -198.0131 0 1167000 -198.0131 -198.0131 -0.29040197 -0.15166837 -0.10959637 -0.60994118 -198.0131 0 1167100 -198.0131 -198.0131 0.28800091 0.30782646 0.22559559 0.33058067 -198.0131 0 1167200 -198.0131 -198.0131 -0.16233729 -0.24133917 -0.29049125 0.044818544 -198.0131 0 1167300 -198.0131 -198.0131 -0.83951364 -1.48036 -0.6471524 -0.39102856 -198.0131 0 1167400 -198.0131 -198.0131 -0.2635357 -0.35279179 -0.21632415 -0.22149114 -198.0131 0 1167500 -198.0131 -198.0131 0.12087956 0.1779992 0.2382278 -0.053588327 -198.0131 0 1167600 -198.0131 -198.0131 -0.28221599 -0.20894896 -0.26852771 -0.36917131 -198.0131 0 1167700 -198.0131 -198.0131 -0.038730483 -0.043217265 -0.044270393 -0.02870379 -198.0131 0 1167800 -198.0131 -198.0131 -0.015293495 -0.033252822 -0.010809022 -0.0018186403 -198.0131 0 1167879 -198.0131 -198.0131 -1.9795069e-06 -1.77706e-05 -3.7571359e-06 1.5589215e-05 -198.0131 0 Loop time of 47.7307 on 1 procs for 1424 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.010577544 -198.013104579 -198.013104579 Force two-norm initial, final = 0.571349 1.76412e-06 Force max component initial, final = 0.536097 3.53473e-07 Final line search alpha, max atom move = 0.5 1.76737e-07 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.637 | 42.637 | 42.637 | 0.0 | 89.33 Neigh | 2.5464 | 2.5464 | 2.5464 | 0.0 | 5.33 Comm | 0.67691 | 0.67691 | 0.67691 | 0.0 | 1.42 Output | 0.021227 | 0.021227 | 0.021227 | 0.0 | 0.04 Modify | 0.043777 | 0.043777 | 0.043777 | 0.0 | 0.09 Other | | 1.805 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 328 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167879 -197.93765 -197.93765 24.465562 -47.28972 -18.540068 139.22647 -197.93765 0 1167900 -197.94005 -197.94005 -3.8408319 0.75407076 2.9881101 -15.264676 -197.94005 0 1168000 -197.94041 -197.94041 -3.4365678 0.48535228 -4.6910978 -6.103958 -197.94041 0 1168100 -197.94044 -197.94044 0.18253815 0.72569133 -1.2058261 1.0277492 -197.94044 0 1168200 -197.94044 -197.94044 -0.0061952184 -0.55977732 -0.11220838 0.65340005 -197.94044 0 1168300 -197.94044 -197.94044 -0.23968862 -0.07001345 -0.068648578 -0.58040384 -197.94044 0 1168400 -197.94044 -197.94044 -0.18359905 -0.063906744 -0.068573367 -0.41831703 -197.94044 0 1168500 -197.94044 -197.94044 -0.15065983 -0.3012258 0.017354488 -0.16810818 -197.94044 0 1168600 -197.94044 -197.94044 -0.185234 -0.14485848 -0.13673992 -0.27410359 -197.94044 0 1168700 -197.94044 -197.94044 0.039257696 0.097263605 0.090022695 -0.069513212 -197.94044 0 1168800 -197.94044 -197.94044 -0.037560527 -0.015620717 -0.0075176405 -0.089543223 -197.94044 0 1168900 -197.94044 -197.94044 -0.019575833 -0.0026396881 0.0019819678 -0.05806978 -197.94044 0 1169000 -197.94044 -197.94044 0.010764683 0.02275428 0.0090503089 0.00048945995 -197.94044 0 1169100 -197.94044 -197.94044 -0.0023129166 -0.0015378203 -0.0019156929 -0.0034852368 -197.94044 0 1169178 -197.94044 -197.94044 -8.73369e-05 -0.001088076 -0.001104934 0.0019309993 -197.94044 0 Loop time of 43.3705 on 1 procs for 1299 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 = -197.937651296 -197.940443656 -197.940443656 Force two-norm initial, final = 0.614077 1.03409e-05 Force max component initial, final = 0.567561 7.86981e-06 Final line search alpha, max atom move = 1 7.86981e-06 Iterations, force evaluations = 1299 2597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.575 | 39.575 | 39.575 | 0.0 | 91.25 Neigh | 1.1433 | 1.1433 | 1.1433 | 0.0 | 2.64 Comm | 0.86995 | 0.86995 | 0.86995 | 0.0 | 2.01 Output | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.00 Modify | 0.0029345 | 0.0029345 | 0.0029345 | 0.0 | 0.01 Other | | 1.779 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 174 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 : 1169178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169178 -197.86508 -197.86508 25.088971 -52.054618 -13.75812 141.07965 -197.86508 0 1169200 -197.86744 -197.86744 11.406043 14.868025 16.040084 3.3100195 -197.86744 0 1169300 -197.8678 -197.8678 4.3801148 6.3708023 1.3825755 5.3869666 -197.8678 0 1169400 -197.86785 -197.86785 1.086989 0.52465545 0.52468417 2.2116273 -197.86785 0 1169500 -197.86785 -197.86785 -0.119423 -0.18091599 -0.11714109 -0.0602119 -197.86785 0 1169600 -197.86785 -197.86785 -0.230963 -0.063026966 -0.17713701 -0.45272503 -197.86785 0 1169700 -197.86785 -197.86785 -0.20264502 -0.17142868 -0.084892928 -0.35161345 -197.86785 0 1169800 -197.86785 -197.86785 -0.1335233 -0.064769639 -0.1136867 -0.22211355 -197.86785 0 1169900 -197.86785 -197.86785 0.005541 0.0064547761 0.0045492269 0.0056189971 -197.86785 0 1170000 -197.86785 -197.86785 -0.016537011 -0.020838126 -0.013428915 -0.015343993 -197.86785 0 1170100 -197.86785 -197.86785 -0.054565425 -0.060345006 -0.064957008 -0.038394261 -197.86785 0 1170200 -197.86785 -197.86785 0.0050729651 0.0069513282 0.0056025518 0.0026650152 -197.86785 0 1170300 -197.86785 -197.86785 -0.00014145819 -0.0025809573 0.0027740411 -0.00061745839 -197.86785 0 1170400 -197.86785 -197.86785 0.0001918839 0.00065671462 -0.00038292493 0.00030186201 -197.86785 0 1170500 -197.86785 -197.86785 -0.00041520381 -0.00086084881 9.6397518e-05 -0.00048116015 -197.86785 0 1170600 -197.86785 -197.86785 -8.5891386e-05 -0.00060827355 0.00056213448 -0.00021153509 -197.86785 0 1170700 -197.86785 -197.86785 6.3967947e-05 9.6051183e-05 0.00010772651 -1.1873847e-05 -197.86785 0 1170800 -197.86785 -197.86785 -1.0925687e-05 -1.2131306e-05 -1.3886188e-05 -6.7595675e-06 -197.86785 0 1170900 -197.86785 -197.86785 5.8825481e-06 4.8917607e-06 6.0522966e-06 6.703587e-06 -197.86785 0 1171000 -197.86785 -197.86785 -1.432096e-07 -8.3395057e-08 -8.7150022e-08 -2.5908371e-07 -197.86785 0 1171100 -197.86785 -197.86785 -4.5426154e-09 -7.0480204e-10 1.9015309e-09 -1.4824575e-08 -197.86785 0 1171200 -197.86785 -197.86785 -4.643887e-11 6.7619196e-11 -5.6691907e-10 3.5998327e-10 -197.86785 0 1171292 -197.86785 -197.86785 -5.2477764e-11 1.0324282e-10 8.5540996e-11 -3.4621711e-10 -197.86785 0 Loop time of 67.2817 on 1 procs for 2114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.865082207 -197.86785133 -197.86785133 Force two-norm initial, final = 0.625594 1.69837e-12 Force max component initial, final = 0.575255 1.41138e-12 Final line search alpha, max atom move = 1 1.41138e-12 Iterations, force evaluations = 2114 4227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.779 | 61.779 | 61.779 | 0.0 | 91.82 Neigh | 1.8558 | 1.8558 | 1.8558 | 0.0 | 2.76 Comm | 0.75597 | 0.75597 | 0.75597 | 0.0 | 1.12 Output | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.00 Modify | 0.065758 | 0.065758 | 0.065758 | 0.0 | 0.10 Other | | 2.825 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 216 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171292 -197.79592 -197.79592 23.139595 -55.519401 -10.487189 135.42538 -197.79592 0 1171300 -197.79761 -197.79761 13.43846 8.1628132 2.6989144 29.453653 -197.79761 0 1171400 -197.79837 -197.79837 4.0876111 4.7453866 0.75449916 6.7629474 -197.79837 0 1171500 -197.79841 -197.79841 2.0546108 1.2440884 1.3803239 3.5394202 -197.79841 0 1171600 -197.79843 -197.79843 -0.12492996 -0.81752787 1.0910316 -0.6482936 -197.79843 0 1171700 -197.79844 -197.79844 -0.28909543 0.047310556 0.057774711 -0.97237155 -197.79844 0 1171800 -197.79844 -197.79844 -0.18359486 -0.089186956 -0.093222745 -0.36837487 -197.79844 0 1171900 -197.79844 -197.79844 -0.24503337 -0.15080321 -0.15627569 -0.4280212 -197.79844 0 1172000 -197.79844 -197.79844 -0.022586376 0.046984395 -0.036724833 -0.078018689 -197.79844 0 1172100 -197.79844 -197.79844 0.0026341288 0.00071552101 0.010305723 -0.0031188574 -197.79844 0 1172200 -197.79844 -197.79844 -0.0051367921 -0.025783812 -0.016416948 0.026790384 -197.79844 0 1172300 -197.79844 -197.79844 0.0099172832 0.006702729 0.0056836318 0.017365489 -197.79844 0 1172400 -197.79844 -197.79844 0.00040791171 0.00047957483 0.00022412491 0.0005200354 -197.79844 0 1172500 -197.79844 -197.79844 -1.6746887e-05 1.1850382e-05 1.6334707e-05 -7.8425749e-05 -197.79844 0 1172600 -197.79844 -197.79844 -1.0355791e-07 -3.8728482e-07 1.5476232e-07 -7.8151236e-08 -197.79844 0 1172700 -197.79844 -197.79844 -5.1207851e-10 -1.3737197e-10 -8.6692831e-10 -5.3193526e-10 -197.79844 0 1172783 -197.79844 -197.79844 5.1036334e-10 4.6772759e-10 8.5832348e-10 2.0503895e-10 -197.79844 0 Loop time of 49.2138 on 1 procs for 1491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.795920577 -197.798436423 -197.798436423 Force two-norm initial, final = 0.607793 6.0798e-12 Force max component initial, final = 0.552335 3.50133e-12 Final line search alpha, max atom move = 1 3.50133e-12 Iterations, force evaluations = 1491 2982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.171 | 44.171 | 44.171 | 0.0 | 89.75 Neigh | 2.3127 | 2.3127 | 2.3127 | 0.0 | 4.70 Comm | 0.86384 | 0.86384 | 0.86384 | 0.0 | 1.76 Output | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.00 Modify | 0.023715 | 0.023715 | 0.023715 | 0.0 | 0.05 Other | | 1.842 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 322 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1172783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172783 -197.78115 -197.78115 5.8814354 -1.297244 -14.556183 33.497733 -197.78115 0 1172800 -197.78127 -197.78127 1.7967958 -2.4291771 3.5131977 4.3063669 -197.78127 0 1172900 -197.7813 -197.7813 -1.9506891 -0.010116898 -2.9264033 -2.9155471 -197.7813 0 1173000 -197.7813 -197.7813 0.27287716 0.56781062 0.41862435 -0.16780348 -197.7813 0 1173100 -197.7813 -197.7813 0.14061324 0.27753336 0.27128581 -0.12697946 -197.7813 0 1173200 -197.7813 -197.7813 0.23057195 0.2411951 0.24122987 0.20929089 -197.7813 0 1173300 -197.7813 -197.7813 0.0032218977 0.04784523 -0.013712701 -0.024466836 -197.7813 0 1173400 -197.7813 -197.7813 -0.0053016583 -0.0053271107 -0.0056221663 -0.004955698 -197.7813 0 1173466 -197.7813 -197.7813 -0.00067382963 -0.00079531779 -0.00064071009 -0.000585461 -197.7813 0 Loop time of 21.8887 on 1 procs for 683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.781151943 -197.781304357 -197.781304357 Force two-norm initial, final = 0.151298 5.15881e-06 Force max component initial, final = 0.136655 3.24469e-06 Final line search alpha, max atom move = 1 3.24469e-06 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.183 | 20.183 | 20.183 | 0.0 | 92.21 Neigh | 0.50194 | 0.50194 | 0.50194 | 0.0 | 2.29 Comm | 0.30746 | 0.30746 | 0.30746 | 0.0 | 1.40 Output | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.09 Modify | 0.0015128 | 0.0015128 | 0.0015128 | 0.0 | 0.01 Other | | 0.8743 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 1173466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173466 -197.7144 -197.7144 22.214369 -52.259045 -9.3016558 128.20381 -197.7144 0 1173500 -197.7164 -197.7164 -1.3986066 -3.9846319 -0.081255261 -0.12993252 -197.7164 0 1173600 -197.71655 -197.71655 -0.58896338 0.33234769 0.9399949 -3.0392327 -197.71655 0 1173700 -197.71657 -197.71657 0.068449153 0.16161364 0.2298008 -0.18606698 -197.71657 0 1173800 -197.71657 -197.71657 -0.25367173 -0.22883624 -0.37371775 -0.15846119 -197.71657 0 1173900 -197.71657 -197.71657 -0.23716504 -0.24787385 -0.53076052 0.067139242 -197.71657 0 1174000 -197.71657 -197.71657 -0.051909536 -0.11014699 -0.039480036 -0.006101587 -197.71657 0 1174100 -197.71657 -197.71657 -0.039780154 -0.065423193 -0.034677281 -0.019239987 -197.71657 0 1174200 -197.71657 -197.71657 -0.00037189754 -0.00062309768 -0.00029507593 -0.000197519 -197.71657 0 1174300 -197.71657 -197.71657 -0.0011671801 -0.0027058774 -0.00035463488 -0.00044102805 -197.71657 0 1174400 -197.71657 -197.71657 -0.00028842106 -0.00025490174 -0.00060314605 -7.2153911e-06 -197.71657 0 1174422 -197.71657 -197.71657 0.0001478999 0.00022074512 0.00021722133 5.7332601e-06 -197.71657 0 Loop time of 30.8739 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.714397193 -197.716571349 -197.716571349 Force two-norm initial, final = 0.574711 1.39029e-06 Force max component initial, final = 0.523044 9.01026e-07 Final line search alpha, max atom move = 1 9.01026e-07 Iterations, force evaluations = 956 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.087 | 28.087 | 28.087 | 0.0 | 90.97 Neigh | 1.2032 | 1.2032 | 1.2032 | 0.0 | 3.90 Comm | 0.61006 | 0.61006 | 0.61006 | 0.0 | 1.98 Output | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.00 Modify | 0.0020523 | 0.0020523 | 0.0020523 | 0.0 | 0.01 Other | | 0.9715 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 146 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 : 1174422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174422 -197.65841 -197.65841 19.668441 -47.283603 -7.0533569 113.34228 -197.65841 0 1174500 -197.66002 -197.66002 0.48538495 0.3308663 -0.19282544 1.318114 -197.66002 0 1174600 -197.66006 -197.66006 -1.0048127 -0.40851851 -0.31237883 -2.2935408 -197.66006 0 1174700 -197.66006 -197.66006 -0.57678086 -0.19003186 -0.20007894 -1.3402318 -197.66006 0 1174800 -197.66006 -197.66006 -0.011717664 -0.077884128 -0.074265441 0.11699658 -197.66006 0 1174900 -197.66006 -197.66006 -0.010819045 -0.037822095 -0.036470674 0.041835634 -197.66006 0 1175000 -197.66007 -197.66007 0.24599882 0.074552019 0.083401888 0.58004257 -197.66007 0 1175083 -197.66007 -197.66007 -0.0074972772 -0.00077467328 -0.0038693949 -0.017847764 -197.66007 0 Loop time of 22.4673 on 1 procs for 661 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.658407614 -197.660065271 -197.660065271 Force two-norm initial, final = 0.509366 8.34574e-05 Force max component initial, final = 0.462522 7.28224e-05 Final line search alpha, max atom move = 1 7.28224e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.477 | 19.477 | 19.477 | 0.0 | 86.69 Neigh | 1.8797 | 1.8797 | 1.8797 | 0.0 | 8.37 Comm | 0.3463 | 0.3463 | 0.3463 | 0.0 | 1.54 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.017775 | 0.017775 | 0.017775 | 0.0 | 0.08 Other | | 0.7458 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 210 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175083 -197.61223 -197.61223 16.97264 -39.695353 -3.6135299 94.226803 -197.61223 0 1175100 -197.61317 -197.61317 -3.7055079 -3.2214826 -0.43800985 -7.4570312 -197.61317 0 1175200 -197.61331 -197.61331 -3.4535315 -1.4386936 -3.3105975 -5.6113034 -197.61331 0 1175300 -197.61334 -197.61334 -1.595895 -0.25611732 -0.1183992 -4.4131686 -197.61334 0 1175400 -197.61336 -197.61336 -1.005954 0.041510178 0.111718 -3.17109 -197.61336 0 1175500 -197.61336 -197.61336 0.026210155 -0.71493933 0.018947325 0.77462247 -197.61336 0 1175600 -197.61336 -197.61336 0.027549685 -0.060125599 -0.17262482 0.31539948 -197.61336 0 1175700 -197.61337 -197.61337 0.2338114 0.22571992 0.22311967 0.25259459 -197.61337 0 1175800 -197.61337 -197.61337 -0.063614037 -0.08408054 -0.070563618 -0.036197952 -197.61337 0 1175900 -197.61337 -197.61337 -0.15401947 -0.1247547 -0.11270733 -0.22459637 -197.61337 0 1176000 -197.61337 -197.61337 0.010770146 0.012143876 0.012262495 0.0079040661 -197.61337 0 1176040 -197.61337 -197.61337 -0.002158038 -0.00092251962 -0.001600754 -0.0039508405 -197.61337 0 Loop time of 34.6565 on 1 procs for 957 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.612233662 -197.613365393 -197.613365393 Force two-norm initial, final = 0.423658 2.45664e-05 Force max component initial, final = 0.384601 1.61243e-05 Final line search alpha, max atom move = 1 1.61243e-05 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.002 | 28.002 | 28.002 | 0.0 | 80.80 Neigh | 4.8702 | 4.8702 | 4.8702 | 0.0 | 14.05 Comm | 0.60243 | 0.60243 | 0.60243 | 0.0 | 1.74 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0021093 | 0.0021093 | 0.0021093 | 0.0 | 0.01 Other | | 1.18 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 576 Dangerous builds = 506 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1176040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176040 -197.57688 -197.57688 12.601016 -30.894277 -2.9527028 71.650029 -197.57688 0 1176100 -197.57751 -197.57751 -0.51903941 -2.2676186 -1.3071567 2.0176571 -197.57751 0 1176200 -197.57754 -197.57754 -0.97874318 -2.2252076 -1.0530641 0.34204224 -197.57754 0 1176300 -197.57754 -197.57754 -0.26482256 -0.36621527 -1.0051125 0.57686013 -197.57754 0 1176400 -197.57754 -197.57754 -0.5983139 -0.81689706 -0.60958615 -0.36845848 -197.57754 0 1176500 -197.57754 -197.57754 0.036818109 0.12094527 0.0019512696 -0.012442212 -197.57754 0 1176600 -197.57754 -197.57754 -0.0052897427 -0.025729911 -0.028678564 0.038539247 -197.57754 0 1176700 -197.57754 -197.57754 0.046312791 0.028214613 0.051621031 0.059102728 -197.57754 0 1176800 -197.57754 -197.57754 0.0051899227 -0.0079463024 0.0011507972 0.022365273 -197.57754 0 1176900 -197.57754 -197.57754 -0.00318975 -0.0012082565 -0.0044021487 -0.0039588448 -197.57754 0 1177000 -197.57754 -197.57754 6.2261231e-06 -6.9411176e-05 0.00010671627 -1.8626727e-05 -197.57754 0 1177100 -197.57754 -197.57754 -1.3276942e-07 4.1661612e-07 -1.9000426e-06 1.0851183e-06 -197.57754 0 1177200 -197.57754 -197.57754 -2.4932789e-09 -4.6041099e-09 -3.4477324e-09 5.7200552e-10 -197.57754 0 Loop time of 38.2075 on 1 procs for 1160 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.576883203 -197.577544556 -197.577544556 Force two-norm initial, final = 0.323398 5.48457e-11 Force max component initial, final = 0.292506 1.8801e-11 Final line search alpha, max atom move = 1 1.8801e-11 Iterations, force evaluations = 1160 2320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.549 | 34.549 | 34.549 | 0.0 | 90.42 Neigh | 2.03 | 2.03 | 2.03 | 0.0 | 5.31 Comm | 0.64822 | 0.64822 | 0.64822 | 0.0 | 1.70 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0026066 | 0.0026066 | 0.0026066 | 0.0 | 0.01 Other | | 0.9772 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 254 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1177200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177200 -197.55319 -197.55319 9.0860963 -19.726334 -2.3362134 49.320837 -197.55319 0 1177300 -197.55349 -197.55349 0.97801521 0.56076719 1.2666571 1.1066213 -197.55349 0 1177400 -197.55349 -197.55349 0.5096078 0.78902221 0.69546285 0.044338344 -197.55349 0 1177500 -197.55349 -197.55349 0.10821567 0.016365103 0.039338526 0.26894338 -197.55349 0 1177600 -197.5535 -197.5535 0.05227781 -0.17947144 0.095409803 0.24089506 -197.5535 0 1177700 -197.5535 -197.5535 0.037391105 0.035665967 0.029939412 0.046567938 -197.5535 0 1177800 -197.5535 -197.5535 -0.0062909248 -0.003904282 -0.017524521 0.0025560286 -197.5535 0 1177900 -197.5535 -197.5535 -0.0095130181 -0.0113346 0.0020247139 -0.019229168 -197.5535 0 1178000 -197.5535 -197.5535 0.0031526506 0.0029333711 0.0042550946 0.0022694862 -197.5535 0 1178100 -197.5535 -197.5535 0.0024486939 0.00047384441 0.0029456712 0.003926566 -197.5535 0 1178200 -197.5535 -197.5535 0.0013308763 0.00099901018 0.0024024987 0.00059112006 -197.5535 0 1178300 -197.5535 -197.5535 -7.0006978e-06 0.00017405005 -0.00010124446 -9.380768e-05 -197.5535 0 1178400 -197.5535 -197.5535 7.0452064e-08 1.7852821e-07 -1.7641104e-07 2.0923902e-07 -197.5535 0 1178500 -197.5535 -197.5535 1.1430849e-09 -7.6472965e-11 2.6608428e-10 3.2396435e-09 -197.5535 0 1178600 -197.5535 -197.5535 2.026596e-10 5.5573596e-10 5.4071059e-10 -4.8846774e-10 -197.5535 0 1178616 -197.5535 -197.5535 3.6994093e-10 1.6204305e-10 6.2851758e-10 3.1926215e-10 -197.5535 0 Loop time of 44.8552 on 1 procs for 1416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.553188016 -197.553495353 -197.553495353 Force two-norm initial, final = 0.220223 3.12976e-12 Force max component initial, final = 0.201378 2.56645e-12 Final line search alpha, max atom move = 1 2.56645e-12 Iterations, force evaluations = 1416 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.477 | 41.477 | 41.477 | 0.0 | 92.47 Neigh | 1.1957 | 1.1957 | 1.1957 | 0.0 | 2.67 Comm | 0.83389 | 0.83389 | 0.83389 | 0.0 | 1.86 Output | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.00 Modify | 0.0031366 | 0.0031366 | 0.0031366 | 0.0 | 0.01 Other | | 1.345 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 124 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 : 1178616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178616 -197.54149 -197.54149 3.4637038 -12.323144 -1.1453223 23.859577 -197.54149 0 1178700 -197.54157 -197.54157 0.42137155 0.09150587 0.10025575 1.072353 -197.54157 0 1178800 -197.54157 -197.54157 -0.0072112653 0.046595824 0.036978047 -0.10520767 -197.54157 0 1178900 -197.54157 -197.54157 0.0020805791 0.12195062 0.017356499 -0.13306538 -197.54157 0 1179000 -197.54157 -197.54157 -0.041140639 0.0063473454 -0.047285568 -0.082483696 -197.54157 0 1179100 -197.54157 -197.54157 -0.014736835 -0.022980546 0.036616537 -0.057846495 -197.54157 0 1179200 -197.54157 -197.54157 0.0022766777 0.0056821142 0.00067779686 0.00047012199 -197.54157 0 1179300 -197.54157 -197.54157 -7.3184365e-05 -0.00012699996 -7.5746588e-05 -1.6806549e-05 -197.54157 0 1179319 -197.54157 -197.54157 -1.7712068e-05 -3.2730453e-05 4.9529679e-05 -6.9935429e-05 -197.54157 0 Loop time of 22.4428 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.541491242 -197.541569322 -197.541569322 Force two-norm initial, final = 0.111335 4.0531e-07 Force max component initial, final = 0.0974293 2.85569e-07 Final line search alpha, max atom move = 1 2.85569e-07 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.483 | 20.483 | 20.483 | 0.0 | 91.27 Neigh | 0.865 | 0.865 | 0.865 | 0.0 | 3.85 Comm | 0.29191 | 0.29191 | 0.29191 | 0.0 | 1.30 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.021959 | 0.021959 | 0.021959 | 0.0 | 0.10 Other | | 0.7808 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1179319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179319 -197.54201 -197.54201 -0.96854917 -1.405387 0.40052974 -1.9007902 -197.54201 0 1179400 -197.54201 -197.54201 0.14866374 0.49633124 -0.13362082 0.083280801 -197.54201 0 1179500 -197.54201 -197.54201 0.052817511 -0.017741868 0.012899792 0.16329461 -197.54201 0 1179600 -197.54201 -197.54201 0.001925021 0.020148954 0.018246026 -0.032619918 -197.54201 0 1179700 -197.54201 -197.54201 0.057678369 0.04346108 0.052599137 0.07697489 -197.54201 0 1179800 -197.54201 -197.54201 0.014998432 0.019510543 0.020263257 0.0052214957 -197.54201 0 1179900 -197.54201 -197.54201 -0.0052087087 0.002734096 0.0017983894 -0.020158612 -197.54201 0 1180000 -197.54201 -197.54201 -0.0053641005 0.014511984 0.041889433 -0.072493718 -197.54201 0 1180100 -197.54201 -197.54201 0.00113689 -0.01819216 0.013951837 0.0076509928 -197.54201 0 1180200 -197.54201 -197.54201 -6.7409406e-05 -7.6180691e-05 -4.2039001e-05 -8.4008525e-05 -197.54201 0 1180300 -197.54201 -197.54201 2.1435556e-05 3.0545821e-05 2.4455916e-05 9.3049307e-06 -197.54201 0 1180400 -197.54201 -197.54201 -1.1482322e-06 -1.020532e-06 -1.045913e-06 -1.3782517e-06 -197.54201 0 1180500 -197.54201 -197.54201 5.4988226e-10 1.6174706e-08 -9.4290768e-09 -5.0959826e-09 -197.54201 0 1180600 -197.54201 -197.54201 -4.2073947e-10 -2.1320349e-10 -6.5312103e-10 -3.9589389e-10 -197.54201 0 1180627 -197.54201 -197.54201 -5.0564229e-09 -7.0570821e-09 -1.1535097e-09 -6.958677e-09 -197.54201 0 Loop time of 40.5602 on 1 procs for 1308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.54200777 -197.542014734 -197.542014734 Force two-norm initial, final = 0.0111133 4.08518e-11 Force max component initial, final = 0.00776211 2.88184e-11 Final line search alpha, max atom move = 1 2.88184e-11 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.27 | 38.27 | 38.27 | 0.0 | 94.35 Neigh | 0.031639 | 0.031639 | 0.031639 | 0.0 | 0.08 Comm | 0.66764 | 0.66764 | 0.66764 | 0.0 | 1.65 Output | 0.00056982 | 0.00056982 | 0.00056982 | 0.0 | 0.00 Modify | 0.023227 | 0.023227 | 0.023227 | 0.0 | 0.06 Other | | 1.567 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 8 Dangerous builds = 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 : 1180627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180627 -197.55466 -197.55466 -3.5091814 12.204213 1.8462324 -24.577989 -197.55466 0 1180700 -197.55474 -197.55474 -1.1908873 -0.69682083 -0.58900695 -2.2868341 -197.55474 0 1180800 -197.55474 -197.55474 1.1245271 1.5247055 1.5294285 0.31944748 -197.55474 0 1180900 -197.55474 -197.55474 -0.0880284 -0.15763604 -0.095740556 -0.010708602 -197.55474 0 1181000 -197.55474 -197.55474 -0.028647961 -0.20128386 -0.0087873887 0.12412736 -197.55474 0 1181100 -197.55474 -197.55474 -0.0074250049 0.001619255 -0.0013982196 -0.02249605 -197.55474 0 1181200 -197.55474 -197.55474 -0.0018698351 0.00063637576 0.00017124194 -0.006417123 -197.55474 0 1181300 -197.55474 -197.55474 -0.0010539233 -0.0010540753 -0.00091601153 -0.0011916831 -197.55474 0 1181400 -197.55474 -197.55474 -2.2855909e-07 -8.8745806e-06 7.0215924e-06 1.167311e-06 -197.55474 0 1181467 -197.55474 -197.55474 1.6221811e-05 3.7535757e-05 -3.4696628e-06 1.4599338e-05 -197.55474 0 Loop time of 26.7765 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.554656697 -197.554740185 -197.554740185 Force two-norm initial, final = 0.113965 1.66229e-07 Force max component initial, final = 0.100366 1.53266e-07 Final line search alpha, max atom move = 1 1.53266e-07 Iterations, force evaluations = 840 1679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.739 | 24.739 | 24.739 | 0.0 | 92.39 Neigh | 0.56629 | 0.56629 | 0.56629 | 0.0 | 2.11 Comm | 0.37655 | 0.37655 | 0.37655 | 0.0 | 1.41 Output | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.00 Modify | 0.022151 | 0.022151 | 0.022151 | 0.0 | 0.08 Other | | 1.073 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 96 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181467 -197.57919 -197.57919 -8.6775819 20.916459 2.2947617 -49.243967 -197.57919 0 1181500 -197.57948 -197.57948 0.31512331 0.26706452 -1.1828334 1.8611388 -197.57948 0 1181600 -197.5795 -197.5795 -0.77213334 -1.9525318 0.14200036 -0.50586861 -197.5795 0 1181700 -197.57951 -197.57951 0.11629534 0.39862513 -0.22397798 0.17423888 -197.57951 0 1181800 -197.57951 -197.57951 -0.25165773 -0.29836736 -0.3422508 -0.11435504 -197.57951 0 1181900 -197.57951 -197.57951 0.14611668 0.15405129 0.0138003 0.27049846 -197.57951 0 1182000 -197.57951 -197.57951 -0.009129005 -0.015374129 -0.0095434701 -0.0024694159 -197.57951 0 1182100 -197.57951 -197.57951 0.001106754 0.00096419593 -0.00064375513 0.0029998212 -197.57951 0 1182200 -197.57951 -197.57951 0.00022105767 0.00017913596 0.00026348231 0.00022055472 -197.57951 0 1182228 -197.57951 -197.57951 1.3662454e-07 1.5635725e-06 1.1273962e-06 -2.2810951e-06 -197.57951 0 Loop time of 24.6778 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.579191787 -197.579506975 -197.579506975 Force two-norm initial, final = 0.221755 3.28457e-07 Force max component initial, final = 0.201083 6.41191e-08 Final line search alpha, max atom move = 0.5 3.20596e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.257 | 22.257 | 22.257 | 0.0 | 90.19 Neigh | 1.0581 | 1.0581 | 1.0581 | 0.0 | 4.29 Comm | 0.37415 | 0.37415 | 0.37415 | 0.0 | 1.52 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0016303 | 0.0016303 | 0.0016303 | 0.0 | 0.01 Other | | 0.9862 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 128 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 : 1182228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182228 -197.61515 -197.61515 -12.572156 29.329353 3.3662675 -70.41209 -197.61515 0 1182300 -197.61579 -197.61579 -0.53386316 -0.29577651 -0.68085567 -0.62495729 -197.61579 0 1182400 -197.61582 -197.61582 0.88487029 1.2569847 0.58148274 0.81614342 -197.61582 0 1182500 -197.61582 -197.61582 -0.060096093 -0.063067603 0.0066139842 -0.12383466 -197.61582 0 1182600 -197.61582 -197.61582 -0.011526899 -0.010934415 -0.018796991 -0.0048492917 -197.61582 0 1182700 -197.61582 -197.61582 0.00097944753 0.0061093836 0.00020128179 -0.0033723228 -197.61582 0 1182800 -197.61582 -197.61582 0.0028192204 0.0052550671 0.0034498817 -0.00024728757 -197.61582 0 1182900 -197.61582 -197.61582 0.0052662847 0.0072552558 -0.0041748047 0.012718403 -197.61582 0 1183000 -197.61582 -197.61582 0.0012053958 0.0012150617 0.0011234494 0.0012776763 -197.61582 0 1183100 -197.61582 -197.61582 2.0541634e-06 -2.4482553e-07 3.8534106e-06 2.5539051e-06 -197.61582 0 1183200 -197.61582 -197.61582 3.3405255e-08 2.6120963e-07 -2.1263846e-07 5.1644598e-08 -197.61582 0 1183300 -197.61582 -197.61582 1.4519157e-08 1.4697943e-08 1.3505693e-08 1.5353836e-08 -197.61582 0 1183400 -197.61582 -197.61582 1.0323144e-09 1.0635363e-09 4.1813462e-09 -2.1479393e-09 -197.61582 0 1183464 -197.61582 -197.61582 -1.8606533e-10 -3.9984371e-10 -2.2898305e-10 7.0630774e-11 -197.61582 0 Loop time of 39.2567 on 1 procs for 1236 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 = -197.61515294 -197.615817055 -197.615817055 Force two-norm initial, final = 0.316301 2.28473e-12 Force max component initial, final = 0.287492 1.63212e-12 Final line search alpha, max atom move = 1 1.63212e-12 Iterations, force evaluations = 1236 2469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.24 | 36.24 | 36.24 | 0.0 | 92.32 Neigh | 0.73923 | 0.73923 | 0.73923 | 0.0 | 1.88 Comm | 0.56904 | 0.56904 | 0.56904 | 0.0 | 1.45 Output | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.00 Modify | 0.0027115 | 0.0027115 | 0.0027115 | 0.0 | 0.01 Other | | 1.705 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 1183464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183464 -197.6618 -197.6618 -16.880301 37.273298 3.8092091 -91.723411 -197.6618 0 1183500 -197.66281 -197.66281 -2.7267873 -3.0316402 0.12615289 -5.2748747 -197.66281 0 1183600 -197.66291 -197.66291 -1.3895768 -2.3193665 -5.9197099 4.0703459 -197.66291 0 1183700 -197.66292 -197.66292 -0.13966027 -0.19947086 -0.19167807 -0.027831873 -197.66292 0 1183800 -197.66292 -197.66292 0.024197675 -0.011818476 0.020472739 0.063938761 -197.66292 0 1183900 -197.66292 -197.66292 -0.036096933 -0.073136499 -0.10723406 0.072079759 -197.66292 0 1184000 -197.66292 -197.66292 0.042352317 0.073433351 0.0098905538 0.043733047 -197.66292 0 1184100 -197.66292 -197.66292 0.00039358146 -0.00091250351 -0.00089156771 0.0029848156 -197.66292 0 1184200 -197.66292 -197.66292 -1.5085931e-06 0.00036704529 -0.00031215265 -5.9418418e-05 -197.66292 0 1184300 -197.66292 -197.66292 -1.8512893e-06 -2.8631643e-06 -1.0523939e-06 -1.6383095e-06 -197.66292 0 1184400 -197.66292 -197.66292 -2.3889902e-06 -1.6536607e-06 -3.0728039e-06 -2.440506e-06 -197.66292 0 1184500 -197.66292 -197.66292 -3.0657019e-07 -5.1527798e-07 -2.7386367e-07 -1.3056892e-07 -197.66292 0 1184600 -197.66292 -197.66292 -2.5414236e-09 2.3603109e-08 -3.7049816e-08 5.8224362e-09 -197.66292 0 1184700 -197.66292 -197.66292 -4.1455629e-09 -4.0163448e-09 1.9292017e-09 -1.0349546e-08 -197.66292 0 1184800 -197.66292 -197.66292 4.2847782e-10 2.0074102e-09 -1.2989597e-09 5.7698298e-10 -197.66292 0 1184900 -197.66292 -197.66292 -4.0780847e-11 1.854823e-10 -3.7459386e-10 6.6769023e-11 -197.66292 0 1184931 -197.66292 -197.66292 4.4029389e-11 1.0841365e-10 3.3644606e-10 -3.1277155e-10 -197.66292 0 Loop time of 46.9075 on 1 procs for 1467 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.661801127 -197.662924712 -197.662924712 Force two-norm initial, final = 0.410323 2.19249e-12 Force max component initial, final = 0.374451 1.37333e-12 Final line search alpha, max atom move = 1 1.37333e-12 Iterations, force evaluations = 1467 2933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.331 | 43.331 | 43.331 | 0.0 | 92.38 Neigh | 1.2359 | 1.2359 | 1.2359 | 0.0 | 2.63 Comm | 0.65012 | 0.65012 | 0.65012 | 0.0 | 1.39 Output | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.00 Modify | 0.02371 | 0.02371 | 0.02371 | 0.0 | 0.05 Other | | 1.666 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 154 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 : 1184931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184931 -197.71813 -197.71813 -18.981032 44.846398 6.8881415 -108.67764 -197.71813 0 1185000 -197.71965 -197.71965 3.2404787 5.5425627 2.0454105 2.1334629 -197.71965 0 1185100 -197.71972 -197.71972 -0.82600041 -0.76135751 -1.1492164 -0.56742737 -197.71972 0 1185200 -197.71974 -197.71974 -0.86519372 -0.99475911 -2.084785 0.48396294 -197.71974 0 1185300 -197.71975 -197.71975 0.098861291 0.070488034 0.093478659 0.13261718 -197.71975 0 1185400 -197.71975 -197.71975 0.21827006 0.037954783 0.021860943 0.59499447 -197.71975 0 1185500 -197.71975 -197.71975 0.075114653 0.051924637 0.052698988 0.12072033 -197.71975 0 1185600 -197.71975 -197.71975 0.18129778 0.20670665 0.20678152 0.13040517 -197.71975 0 1185700 -197.71975 -197.71975 0.10615513 0.028365298 0.011757116 0.27834297 -197.71975 0 1185800 -197.71975 -197.71975 -0.0010258703 -0.002179707 0.00032311482 -0.0012210186 -197.71975 0 1185819 -197.71975 -197.71975 0.00051374953 0.00037738155 0.00079068212 0.00037318493 -197.71975 0 Loop time of 27.5195 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.718129185 -197.719750675 -197.719750675 Force two-norm initial, final = 0.48769 5.05534e-06 Force max component initial, final = 0.44358 3.22676e-06 Final line search alpha, max atom move = 1 3.22676e-06 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.55 | 23.55 | 23.55 | 0.0 | 85.58 Neigh | 2.5767 | 2.5767 | 2.5767 | 0.0 | 9.36 Comm | 0.44762 | 0.44762 | 0.44762 | 0.0 | 1.63 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0019126 | 0.0019126 | 0.0019126 | 0.0 | 0.01 Other | | 0.9428 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 288 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185819 -197.78266 -197.78266 -21.263702 49.046906 9.7004139 -122.53842 -197.78266 0 1185900 -197.78465 -197.78465 0.57761942 5.175704 -4.4093069 0.96646109 -197.78465 0 1186000 -197.78475 -197.78475 -1.3801848 0.27815769 -1.6879226 -2.7307896 -197.78475 0 1186100 -197.78477 -197.78477 1.9223068 1.5310276 3.2495915 0.98630132 -197.78477 0 1186200 -197.78478 -197.78478 -0.22882231 0.22642134 0.209651 -1.1225393 -197.78478 0 1186300 -197.78478 -197.78478 0.295857 -0.0039280037 0.16438401 0.72711501 -197.78478 0 1186400 -197.78478 -197.78478 0.20028794 0.11005684 0.05138006 0.43942692 -197.78478 0 1186500 -197.78478 -197.78478 0.17647468 0.099274071 0.10195698 0.328193 -197.78478 0 1186600 -197.78478 -197.78478 0.016537404 -0.04082265 0.013147816 0.077287047 -197.78478 0 1186700 -197.78478 -197.78478 -0.010372248 -0.019874793 -0.0038633067 -0.0073786446 -197.78478 0 1186800 -197.78478 -197.78478 -0.018212554 0.0025326702 -0.038820914 -0.018349418 -197.78478 0 1186900 -197.78478 -197.78478 0.00026415946 9.356654e-05 0.00025802973 0.00044088211 -197.78478 0 1187000 -197.78478 -197.78478 9.9911113e-07 -2.7338718e-05 9.8925897e-06 2.0443462e-05 -197.78478 0 1187100 -197.78478 -197.78478 4.7808648e-08 5.8872464e-08 3.6492633e-08 4.8060847e-08 -197.78478 0 1187194 -197.78478 -197.78478 9.1639945e-10 3.0656355e-10 4.3424961e-10 2.0083852e-09 -197.78478 0 Loop time of 40.0143 on 1 procs for 1375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.782663806 -197.784777046 -197.784777046 Force two-norm initial, final = 0.548094 1.81972e-11 Force max component initial, final = 0.500043 8.19706e-12 Final line search alpha, max atom move = 1 8.19706e-12 Iterations, force evaluations = 1375 2750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.742 | 35.742 | 35.742 | 0.0 | 89.32 Neigh | 2.1243 | 2.1243 | 2.1243 | 0.0 | 5.31 Comm | 0.61032 | 0.61032 | 0.61032 | 0.0 | 1.53 Output | 0.016924 | 0.016924 | 0.016924 | 0.0 | 0.04 Modify | 0.035619 | 0.035619 | 0.035619 | 0.0 | 0.09 Other | | 1.485 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 279 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1187194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187194 -197.85342 -197.85342 -23.308564 49.34576 11.916071 -131.18752 -197.85342 0 1187200 -197.85506 -197.85506 -13.08443 2.5485664 -23.548997 -18.252859 -197.85506 0 1187300 -197.85589 -197.85589 -0.028766362 1.9411295 7.9068792 -9.9343078 -197.85589 0 1187400 -197.85594 -197.85594 1.7970096 1.9468773 3.884013 -0.43986141 -197.85594 0 1187500 -197.85595 -197.85595 0.11955041 0.13726997 0.12208238 0.099298864 -197.85595 0 1187600 -197.85595 -197.85595 0.056277424 0.0016334622 0.075639862 0.091558947 -197.85595 0 1187700 -197.85595 -197.85595 -0.12621313 -0.18355017 -0.27239758 0.077308365 -197.85595 0 1187800 -197.85595 -197.85595 -0.21329204 -0.22894512 -0.2593142 -0.1516168 -197.85595 0 1187900 -197.85595 -197.85595 -0.00014590406 -0.0079549881 -0.0055695676 0.013086844 -197.85595 0 1188000 -197.85595 -197.85595 0.027365248 0.01121991 0.009705949 0.061169885 -197.85595 0 1188100 -197.85595 -197.85595 0.094754821 0.057766473 0.036944414 0.18955358 -197.85595 0 1188200 -197.85595 -197.85595 0.025316821 0.011395253 0.012998641 0.051556569 -197.85595 0 1188300 -197.85595 -197.85595 -0.015745042 -0.030840391 -0.031051507 0.014656773 -197.85595 0 1188400 -197.85595 -197.85595 0.0001895437 -5.6445111e-05 -4.3706902e-05 0.00066878312 -197.85595 0 1188500 -197.85595 -197.85595 2.5639271e-07 3.6592065e-06 -1.3625642e-06 -1.5274641e-06 -197.85595 0 1188540 -197.85595 -197.85595 2.7826248e-06 2.3790245e-06 3.5755172e-06 2.3933326e-06 -197.85595 0 Loop time of 38.5104 on 1 procs for 1346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.853417128 -197.855948506 -197.855948506 Force two-norm initial, final = 0.582821 3.06334e-08 Force max component initial, final = 0.535207 1.45841e-08 Final line search alpha, max atom move = 1 1.45841e-08 Iterations, force evaluations = 1346 2691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.255 | 35.255 | 35.255 | 0.0 | 91.55 Neigh | 1.3147 | 1.3147 | 1.3147 | 0.0 | 3.41 Comm | 0.47628 | 0.47628 | 0.47628 | 0.0 | 1.24 Output | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.00 Modify | 0.01928 | 0.01928 | 0.01928 | 0.0 | 0.05 Other | | 1.445 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 194 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 : 1188540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188540 -197.92782 -197.92782 -23.932648 47.525857 15.886457 -135.21026 -197.92782 0 1188600 -197.93038 -197.93038 -6.4283543 -12.404199 -0.91760588 -5.9632583 -197.93038 0 1188700 -197.93054 -197.93054 -0.52662313 -2.0344469 1.4564503 -1.0018728 -197.93054 0 1188800 -197.93059 -197.93059 -0.15721697 -0.7181667 -0.83850445 1.0850202 -197.93059 0 1188900 -197.93059 -197.93059 0.25223084 0.0014025668 1.1217542 -0.3664643 -197.93059 0 1189000 -197.9306 -197.9306 0.21794673 0.35198425 0.24432151 0.057534439 -197.9306 0 1189100 -197.9306 -197.9306 0.13352221 0.23808719 0.29580034 -0.1333209 -197.9306 0 1189200 -197.9306 -197.9306 0.097924564 0.23665759 0.20735527 -0.15023917 -197.9306 0 1189300 -197.9306 -197.9306 0.10423015 0.047914405 0.047576203 0.21719985 -197.9306 0 1189400 -197.9306 -197.9306 0.071373928 0.051806009 0.051648308 0.11066747 -197.9306 0 1189500 -197.9306 -197.9306 0.09689118 0.06646792 0.065976972 0.15822865 -197.9306 0 1189600 -197.9306 -197.9306 -0.0044488001 -0.0040705429 -0.0031459979 -0.0061298595 -197.9306 0 1189700 -197.9306 -197.9306 -0.041059038 -0.040330653 -0.034752707 -0.048093753 -197.9306 0 1189797 -197.9306 -197.9306 -2.0684545e-06 -0.0016546353 0.0015394736 0.00010895639 -197.9306 0 Loop time of 37.0386 on 1 procs for 1257 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.927816611 -197.930597227 -197.930597227 Force two-norm initial, final = 0.597616 9.25608e-06 Force max component initial, final = 0.551475 6.74509e-06 Final line search alpha, max atom move = 1 6.74509e-06 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.068 | 33.068 | 33.068 | 0.0 | 89.28 Neigh | 1.9432 | 1.9432 | 1.9432 | 0.0 | 5.25 Comm | 0.57929 | 0.57929 | 0.57929 | 0.0 | 1.56 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.00 Modify | 0.0030704 | 0.0030704 | 0.0030704 | 0.0 | 0.01 Other | | 1.444 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 288 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1189797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189797 -198.00274 -198.00274 -24.058264 41.627666 20.844341 -134.6468 -198.00274 0 1189800 -198.00367 -198.00367 -32.109196 -48.596349 97.086828 -144.81807 -198.00367 0 1189900 -198.00548 -198.00548 -6.3766066 -4.464171 -5.3320141 -9.3336346 -198.00548 0 1190000 -198.00554 -198.00554 -0.48420909 0.98380825 -3.631371 1.1949354 -198.00554 0 1190100 -198.00555 -198.00555 0.3747753 0.3049828 -0.097155959 0.91649905 -198.00555 0 1190200 -198.00556 -198.00556 0.12788071 0.16461601 -0.55673028 0.7757564 -198.00556 0 1190300 -198.00556 -198.00556 0.15891602 0.19091442 0.17723743 0.10859621 -198.00556 0 1190400 -198.00556 -198.00556 0.29582054 1.0740944 -0.96653825 0.77990542 -198.00556 0 1190500 -198.00556 -198.00556 -0.021101532 -0.0023518624 -0.0032582336 -0.057694501 -198.00556 0 1190600 -198.00556 -198.00556 -0.19064273 -0.34389093 -0.29518074 0.06714347 -198.00556 0 1190700 -198.00556 -198.00556 -0.064785699 -0.21477949 0.074812797 -0.0543904 -198.00556 0 1190800 -198.00556 -198.00556 -0.0094737466 -0.0050102907 -0.0098703862 -0.013540563 -198.00556 0 1190900 -198.00556 -198.00556 0.012640312 0.010556096 0.017261904 0.010102936 -198.00556 0 1191000 -198.00556 -198.00556 0.099581039 0.058709613 0.11242358 0.12760992 -198.00556 0 1191028 -198.00556 -198.00556 0.0038123563 0.0029257846 0.0036553905 0.0048558938 -198.00556 0 Loop time of 36.1154 on 1 procs for 1231 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.00273667 -198.005558762 -198.005558762 Force two-norm initial, final = 0.5905 2.8756e-05 Force max component initial, final = 0.549037 1.98056e-05 Final line search alpha, max atom move = 1 1.98056e-05 Iterations, force evaluations = 1231 2461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.26 | 32.26 | 32.26 | 0.0 | 89.33 Neigh | 2.0302 | 2.0302 | 2.0302 | 0.0 | 5.62 Comm | 0.51337 | 0.51337 | 0.51337 | 0.0 | 1.42 Output | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.00 Modify | 0.0029659 | 0.0029659 | 0.0029659 | 0.0 | 0.01 Other | | 1.308 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 267 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1191028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191028 -198.07455 -198.07455 -22.536757 32.534395 25.179977 -125.32464 -198.07455 0 1191100 -198.07696 -198.07696 -3.3553555 -4.3849485 -8.9801244 3.2990065 -198.07696 0 1191200 -198.07708 -198.07708 1.9726972 2.5924232 6.06315 -2.7374814 -198.07708 0 1191300 -198.07712 -198.07712 -0.53184095 -1.6597138 0.40250192 -0.33831092 -198.07712 0 1191400 -198.07713 -198.07713 0.7222973 0.74609525 1.38775 0.033046603 -198.07713 0 1191500 -198.07713 -198.07713 -0.091748618 -0.1924242 -0.1483833 0.065561639 -198.07713 0 1191600 -198.07713 -198.07713 0.17627803 0.12779935 0.12563124 0.2754035 -198.07713 0 1191700 -198.07713 -198.07713 0.24614886 0.19778864 0.12539951 0.41525843 -198.07713 0 1191800 -198.07713 -198.07713 0.26998636 0.39856109 0.039118034 0.37227996 -198.07713 0 1191900 -198.07713 -198.07713 -0.010447465 0.022048808 -0.019542295 -0.033848907 -198.07713 0 1192000 -198.07713 -198.07713 -0.0031655583 -0.060266351 -0.054989524 0.1057592 -198.07713 0 1192100 -198.07713 -198.07713 -0.0021647662 0.00066832359 -0.0048471618 -0.0023154603 -198.07713 0 1192200 -198.07713 -198.07713 0.025553108 0.030665521 0.026485991 0.019507812 -198.07713 0 1192300 -198.07713 -198.07713 0.00220338 0.0037106857 0.0021843758 0.00071507864 -198.07713 0 1192367 -198.07713 -198.07713 2.6192017e-05 3.3428095e-05 2.2102934e-06 4.2937664e-05 -198.07713 0 Loop time of 38.8631 on 1 procs for 1339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.074553074 -198.077132039 -198.077132039 Force two-norm initial, final = 0.547079 1.97801e-06 Force max component initial, final = 0.510899 4.9454e-07 Final line search alpha, max atom move = 0.5 2.4727e-07 Iterations, force evaluations = 1339 2677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.52 | 34.52 | 34.52 | 0.0 | 88.82 Neigh | 1.8734 | 1.8734 | 1.8734 | 0.0 | 4.82 Comm | 0.70085 | 0.70085 | 0.70085 | 0.0 | 1.80 Output | 0.00060725 | 0.00060725 | 0.00060725 | 0.0 | 0.00 Modify | 0.0028682 | 0.0028682 | 0.0028682 | 0.0 | 0.01 Other | | 1.766 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 274 Dangerous builds = 199 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192367 -198.13934 -198.13934 -18.848048 21.457396 31.631299 -109.63284 -198.13934 0 1192400 -198.14092 -198.14092 -9.3660493 -6.0980055 -13.154105 -8.8460378 -198.14092 0 1192500 -198.14131 -198.14131 1.6431621 3.4897974 3.8943284 -2.4546396 -198.14131 0 1192600 -198.14136 -198.14136 -1.002522 -7.1900217 4.0534409 0.12901487 -198.14136 0 1192700 -198.14138 -198.14138 0.87004776 0.67611581 0.64796577 1.2860617 -198.14138 0 1192800 -198.14138 -198.14138 0.26475728 0.19077477 -0.0030164186 0.60651349 -198.14138 0 1192900 -198.14139 -198.14139 0.059038969 0.19950215 -0.089574976 0.067189733 -198.14139 0 1193000 -198.14139 -198.14139 0.115682 0.15826577 0.12251321 0.066267019 -198.14139 0 1193100 -198.14139 -198.14139 0.059308283 0.078163599 0.072968907 0.026792342 -198.14139 0 1193200 -198.14139 -198.14139 0.030781913 0.034825646 0.037678213 0.01984188 -198.14139 0 1193300 -198.14139 -198.14139 0.020216035 0.015510392 0.015961091 0.029176621 -198.14139 0 1193400 -198.14139 -198.14139 -0.0015896708 -8.7014299e-05 -0.0047743627 9.2364757e-05 -198.14139 0 1193500 -198.14139 -198.14139 -0.0014018346 -0.0017869047 -0.0013660739 -0.0010525252 -198.14139 0 1193564 -198.14139 -198.14139 4.4492129e-05 -0.00052371075 0.00071472493 -5.7537788e-05 -198.14139 0 Loop time of 35.2621 on 1 procs for 1197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.139335696 -198.141386476 -198.141386476 Force two-norm initial, final = 0.481782 3.62801e-06 Force max component initial, final = 0.446884 2.91255e-06 Final line search alpha, max atom move = 1 2.91255e-06 Iterations, force evaluations = 1197 2391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.165 | 31.165 | 31.165 | 0.0 | 88.38 Neigh | 2.2785 | 2.2785 | 2.2785 | 0.0 | 6.46 Comm | 0.55881 | 0.55881 | 0.55881 | 0.0 | 1.58 Output | 0.016902 | 0.016902 | 0.016902 | 0.0 | 0.05 Modify | 0.0028617 | 0.0028617 | 0.0028617 | 0.0 | 0.01 Other | | 1.24 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 302 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193564 -198.19308 -198.19308 -17.003278 5.5481062 36.276762 -92.834702 -198.19308 0 1193600 -198.19432 -198.19432 -6.7977752 -10.509598 -0.80412117 -9.0796067 -198.19432 0 1193700 -198.19447 -198.19447 1.900721 1.6056593 4.5903384 -0.49383459 -198.19447 0 1193800 -198.19451 -198.19451 0.40928545 -1.2692008 0.1014175 2.3956397 -198.19451 0 1193900 -198.19452 -198.19452 0.21641597 0.76985015 0.095827554 -0.21642979 -198.19452 0 1194000 -198.19452 -198.19452 0.137551 -0.02511228 0.17321243 0.26455284 -198.19452 0 1194100 -198.19452 -198.19452 0.085417908 0.072151009 0.041167155 0.14293556 -198.19452 0 1194200 -198.19452 -198.19452 -0.047327261 -0.044446036 -0.0037863519 -0.093749394 -198.19452 0 1194300 -198.19452 -198.19452 0.025849297 0.015234375 0.049004664 0.013308852 -198.19452 0 1194400 -198.19452 -198.19452 -0.00023432214 -5.7120791e-05 -0.00095261468 0.00030676904 -198.19452 0 1194414 -198.19452 -198.19452 -1.9983773e-07 1.1418664e-05 -1.643392e-05 4.4157428e-06 -198.19452 0 Loop time of 25.6188 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.193079054 -198.194518291 -198.194518291 Force two-norm initial, final = 0.41367 1.97838e-06 Force max component initial, final = 0.378345 4.09453e-07 Final line search alpha, max atom move = 0.5 2.04726e-07 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.376 | 22.376 | 22.376 | 0.0 | 87.34 Neigh | 1.8051 | 1.8051 | 1.8051 | 0.0 | 7.05 Comm | 0.40209 | 0.40209 | 0.40209 | 0.0 | 1.57 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0024769 | 0.0024769 | 0.0024769 | 0.0 | 0.01 Other | | 1.033 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 259 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194414 -198.23275 -198.23275 -14.24193 -12.855681 40.627224 -70.497333 -198.23275 0 1194500 -198.23353 -198.23353 -2.7075814 -1.111153 -4.1399508 -2.8716403 -198.23353 0 1194600 -198.23357 -198.23357 -0.88392527 -1.6536306 0.29071983 -1.288865 -198.23357 0 1194700 -198.23357 -198.23357 -0.56290298 -0.74953461 -0.67355859 -0.26561575 -198.23357 0 1194800 -198.23357 -198.23357 -0.018284059 -0.12545809 -0.0036630616 0.074268971 -198.23357 0 1194900 -198.23357 -198.23357 -0.037140506 -0.068426837 -0.064946601 0.021951921 -198.23357 0 1195000 -198.23357 -198.23357 -0.11061611 -0.20733478 -0.31793348 0.19341993 -198.23357 0 1195100 -198.23357 -198.23357 0.007404587 0.01198107 -0.007107367 0.017340058 -198.23357 0 1195200 -198.23357 -198.23357 -0.0033491352 -0.0079056146 -9.5858358e-06 -0.0021322052 -198.23357 0 1195300 -198.23357 -198.23357 0.00067971036 0.00092930489 0.00057380008 0.0005360261 -198.23357 0 1195400 -198.23357 -198.23357 1.9664617e-05 9.9231073e-06 2.7680149e-05 2.1390594e-05 -198.23357 0 1195500 -198.23357 -198.23357 -4.9965172e-09 3.2047516e-09 1.6450218e-08 -3.4644521e-08 -198.23357 0 1195600 -198.23357 -198.23357 1.1688251e-09 -3.5173988e-09 3.4391043e-09 3.5847697e-09 -198.23357 0 1195602 -198.23357 -198.23357 2.5053684e-10 1.3561557e-09 -1.7480606e-11 -5.8706462e-10 -198.23357 0 Loop time of 33.5806 on 1 procs for 1188 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.232750449 -198.233574153 -198.233574153 Force two-norm initial, final = 0.340237 6.58747e-12 Force max component initial, final = 0.287264 5.52569e-12 Final line search alpha, max atom move = 1 5.52569e-12 Iterations, force evaluations = 1188 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.687 | 30.687 | 30.687 | 0.0 | 91.38 Neigh | 1.1193 | 1.1193 | 1.1193 | 0.0 | 3.33 Comm | 0.44225 | 0.44225 | 0.44225 | 0.0 | 1.32 Output | 0.00054431 | 0.00054431 | 0.00054431 | 0.0 | 0.00 Modify | 0.018991 | 0.018991 | 0.018991 | 0.0 | 0.06 Other | | 1.312 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 126 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 : 1195602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195602 -198.25671 -198.25671 -6.7405705 -27.62975 45.764617 -38.356579 -198.25671 0 1195700 -198.25702 -198.25702 -0.6586368 -1.038623 -0.81372539 -0.12356198 -198.25702 0 1195800 -198.25702 -198.25702 -0.3670494 0.19197526 -0.3501535 -0.94296997 -198.25702 0 1195900 -198.25703 -198.25703 -0.13379057 -0.39502118 0.40109838 -0.40744891 -198.25703 0 1196000 -198.25703 -198.25703 0.21848109 0.034057765 0.1753949 0.44599062 -198.25703 0 1196100 -198.25703 -198.25703 0.20770022 0.14561921 0.067562821 0.40991862 -198.25703 0 1196200 -198.25703 -198.25703 0.21207334 0.08349771 0.14893729 0.40378501 -198.25703 0 1196300 -198.25703 -198.25703 0.034183293 -0.22623142 0.0016520427 0.32712926 -198.25703 0 1196400 -198.25703 -198.25703 -0.082072064 -0.18635341 -0.15528361 0.095420836 -198.25703 0 1196500 -198.25703 -198.25703 -0.055834396 -0.13392254 -0.15230867 0.11872802 -198.25703 0 1196600 -198.25703 -198.25703 -0.048900518 -0.13022833 -0.11395927 0.09748605 -198.25703 0 1196700 -198.25703 -198.25703 -0.039256765 -0.027047762 -0.01251833 -0.078204201 -198.25703 0 1196800 -198.25703 -198.25703 0.043147183 0.013735431 0.047251456 0.068454663 -198.25703 0 1196832 -198.25703 -198.25703 -0.0065988931 0.0042447859 -0.011773716 -0.012267749 -198.25703 0 Loop time of 34.397 on 1 procs for 1230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.256708998 -198.257028326 -198.257028326 Force two-norm initial, final = 0.270189 7.46912e-05 Force max component initial, final = 0.186459 4.9987e-05 Final line search alpha, max atom move = 1 4.9987e-05 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.787 | 31.787 | 31.787 | 0.0 | 92.41 Neigh | 0.76112 | 0.76112 | 0.76112 | 0.0 | 2.21 Comm | 0.48406 | 0.48406 | 0.48406 | 0.0 | 1.41 Output | 0.016779 | 0.016779 | 0.016779 | 0.0 | 0.05 Modify | 0.019019 | 0.019019 | 0.019019 | 0.0 | 0.06 Other | | 1.329 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 1196832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196832 -198.26499 -198.26499 -2.8444828 -43.863592 49.214781 -13.884638 -198.26499 0 1196900 -198.2651 -198.2651 0.28579474 -0.030104202 0.33540014 0.55208829 -198.2651 0 1197000 -198.2651 -198.2651 -0.32652124 -0.5479456 -0.57372155 0.14210342 -198.2651 0 1197100 -198.2651 -198.2651 -0.31589606 -0.57303799 -0.53130907 0.15665889 -198.2651 0 1197200 -198.2651 -198.2651 0.10836909 0.57352353 0.0025994451 -0.25101571 -198.2651 0 1197300 -198.2651 -198.2651 0.14501829 0.23458453 0.0753447 0.12512564 -198.2651 0 1197400 -198.2651 -198.2651 0.135109 0.14077408 0.0023786014 0.26217431 -198.2651 0 1197500 -198.2651 -198.2651 -0.047551143 -0.058722271 -0.12565825 0.04172709 -198.2651 0 1197600 -198.2651 -198.2651 0.031242421 0.021767265 0.022535101 0.049424896 -198.2651 0 1197700 -198.2651 -198.2651 -0.00068906793 -0.0049696045 -0.0039202216 0.0068226224 -198.2651 0 1197800 -198.2651 -198.2651 -0.0082811031 -0.0062073928 -0.011651328 -0.0069845886 -198.2651 0 1197889 -198.2651 -198.2651 2.3182026e-07 -6.6926725e-06 1.7754685e-05 -1.0366552e-05 -198.2651 0 Loop time of 29.1684 on 1 procs for 1057 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 = -198.264992521 -198.265102786 -198.265102786 Force two-norm initial, final = 0.274763 3.24311e-06 Force max component initial, final = 0.200496 6.61392e-07 Final line search alpha, max atom move = 0.5 3.30696e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.158 | 27.158 | 27.158 | 0.0 | 93.11 Neigh | 0.33872 | 0.33872 | 0.33872 | 0.0 | 1.16 Comm | 0.54248 | 0.54248 | 0.54248 | 0.0 | 1.86 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.018675 | 0.018675 | 0.018675 | 0.0 | 0.06 Other | | 1.11 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 44 Dangerous builds = 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 : 1197889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197889 -198.25947 -198.25947 1.2961798 -57.274893 51.490537 9.6728959 -198.25947 0 1197900 -198.25956 -198.25956 0.94093123 0.88509233 0.71001792 1.2276834 -198.25956 0 1198000 -198.25957 -198.25957 -0.020169571 0.080352456 0.248611 -0.38947217 -198.25957 0 1198100 -198.25957 -198.25957 0.055316587 -0.00051615651 0.021488793 0.14497712 -198.25957 0 1198200 -198.25957 -198.25957 -0.13755203 -0.11326034 -0.14603029 -0.15336546 -198.25957 0 1198300 -198.25957 -198.25957 0.0021777299 0.0035524192 -0.0030056391 0.0059864096 -198.25957 0 1198400 -198.25957 -198.25957 0.0035760571 0.001358427 0.0062598107 0.0031099335 -198.25957 0 1198500 -198.25957 -198.25957 -0.0016167755 -0.0014305746 -0.0025723911 -0.00084736091 -198.25957 0 1198565 -198.25957 -198.25957 0.0017721776 0.0015513799 0.002465612 0.001299541 -198.25957 0 Loop time of 18.792 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 = -198.259469496 -198.259566671 -198.259566671 Force two-norm initial, final = 0.316336 1.30359e-05 Force max component initial, final = 0.23331 1.00405e-05 Final line search alpha, max atom move = 1 1.00405e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.519 | 17.519 | 17.519 | 0.0 | 93.23 Neigh | 0.23507 | 0.23507 | 0.23507 | 0.0 | 1.25 Comm | 0.31378 | 0.31378 | 0.31378 | 0.0 | 1.67 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.021865 | 0.021865 | 0.021865 | 0.0 | 0.12 Other | | 0.702 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1198565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198565 -198.24331 -198.24331 4.6880826 -65.164019 51.195868 28.0324 -198.24331 0 1198600 -198.24351 -198.24351 -2.4019161 -3.07753 1.9640135 -6.0922319 -198.24351 0 1198700 -198.24353 -198.24353 0.17385563 -0.38792252 -0.17628596 1.0857754 -198.24353 0 1198800 -198.24353 -198.24353 0.79605974 0.28073801 0.35328858 1.7541526 -198.24353 0 1198900 -198.24353 -198.24353 0.16814861 0.067953996 0.075728045 0.36076378 -198.24353 0 1199000 -198.24353 -198.24353 -0.0069685374 -0.0098506129 0.0062487226 -0.017303722 -198.24353 0 1199100 -198.24353 -198.24353 0.014445939 0.010986463 0.0084727394 0.023878614 -198.24353 0 1199200 -198.24353 -198.24353 -0.0031385489 -0.0003448935 -0.0025879729 -0.0064827803 -198.24353 0 1199300 -198.24353 -198.24353 -0.0031052556 -0.0044405662 -0.0033018044 -0.0015733962 -198.24353 0 1199400 -198.24353 -198.24353 -0.00033014604 -0.0011647819 0.0004062493 -0.00023190548 -198.24353 0 1199500 -198.24353 -198.24353 -8.149403e-05 -0.00033762508 -5.536876e-05 0.00014851175 -198.24353 0 1199567 -198.24353 -198.24353 -0.00012378777 -0.00034146323 0.00015010358 -0.00018000367 -198.24353 0 Loop time of 28.0654 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.24330563 -198.243529579 -198.243529579 Force two-norm initial, final = 0.357154 1.84805e-06 Force max component initial, final = 0.26545 1.39158e-06 Final line search alpha, max atom move = 1 1.39158e-06 Iterations, force evaluations = 1002 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.781 | 25.781 | 25.781 | 0.0 | 91.86 Neigh | 0.53867 | 0.53867 | 0.53867 | 0.0 | 1.92 Comm | 0.46848 | 0.46848 | 0.46848 | 0.0 | 1.67 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0021951 | 0.0021951 | 0.0021951 | 0.0 | 0.01 Other | | 1.274 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 1199567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199567 -198.22022 -198.22022 6.4668143 -68.437028 47.909591 39.92788 -198.22022 0 1199600 -198.22054 -198.22054 -3.3444344 -10.555006 -1.3407599 1.8624631 -198.22054 0 1199700 -198.22057 -198.22057 0.68144887 0.1516433 1.6716733 0.22102998 -198.22057 0 1199800 -198.22058 -198.22058 0.58936251 0.69273671 0.28616699 0.78918383 -198.22058 0 1199900 -198.22058 -198.22058 0.042638095 0.037189698 0.075411949 0.015312637 -198.22058 0 1200000 -198.22058 -198.22058 0.03477695 0.024413944 0.072771746 0.0071451592 -198.22058 0 1200100 -198.22058 -198.22058 -0.00076582472 -0.0031061875 -0.0010388719 0.0018475853 -198.22058 0 1200200 -198.22058 -198.22058 -0.0097224594 -0.010037693 -0.0059349285 -0.013194757 -198.22058 0 1200293 -198.22058 -198.22058 1.0381689e-06 1.6421238e-05 1.7809108e-05 -3.111584e-05 -198.22058 0 Loop time of 20.7752 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.220220005 -198.220576863 -198.220576863 Force two-norm initial, final = 0.378683 1.49098e-06 Force max component initial, final = 0.278792 3.20517e-07 Final line search alpha, max atom move = 0.5 1.60258e-07 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.932 | 18.932 | 18.932 | 0.0 | 91.13 Neigh | 0.55365 | 0.55365 | 0.55365 | 0.0 | 2.66 Comm | 0.46699 | 0.46699 | 0.46699 | 0.0 | 2.25 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.017902 | 0.017902 | 0.017902 | 0.0 | 0.09 Other | | 0.8043 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200293 -198.19401 -198.19401 10.591955 -62.57857 44.67684 49.677595 -198.19401 0 1200300 -198.19432 -198.19432 0.040854939 1.2321987 -2.0093687 0.8997348 -198.19432 0 1200400 -198.19444 -198.19444 -0.87587658 -1.505661 -3.404189 2.2822202 -198.19444 0 1200500 -198.19445 -198.19445 0.090467621 -0.81865035 -0.091921401 1.1819746 -198.19445 0 1200600 -198.19446 -198.19446 -0.10396587 -0.079476455 -0.06602567 -0.16639548 -198.19446 0 1200700 -198.19446 -198.19446 -0.1902215 -0.25444431 0.0088402756 -0.32506046 -198.19446 0 1200800 -198.19446 -198.19446 -0.00044983814 0.0030078116 -0.0051775757 0.00082024965 -198.19446 0 1200900 -198.19446 -198.19446 0.01078498 0.0090852526 0.015990862 0.0072788264 -198.19446 0 1201000 -198.19446 -198.19446 -0.0023448162 -0.020163651 0.019934462 -0.0068052592 -198.19446 0 1201100 -198.19446 -198.19446 -2.5189431e-06 7.9474438e-06 1.7745975e-05 -3.3250249e-05 -198.19446 0 1201200 -198.19446 -198.19446 5.9420566e-07 3.6355719e-06 8.0471077e-06 -9.9000626e-06 -198.19446 0 1201300 -198.19446 -198.19446 2.8695862e-08 5.1514552e-08 1.5774647e-07 -1.2317343e-07 -198.19446 0 1201400 -198.19446 -198.19446 1.8565797e-08 5.4841836e-08 -1.337302e-08 1.4228575e-08 -198.19446 0 1201500 -198.19446 -198.19446 1.6853092e-09 4.4895809e-09 -5.958669e-10 1.1622137e-09 -198.19446 0 1201532 -198.19446 -198.19446 2.7169842e-09 -1.0708969e-09 1.1640962e-08 -2.4191128e-09 -198.19446 0 Loop time of 35.644 on 1 procs for 1239 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.194013595 -198.194455545 -198.194455545 Force two-norm initial, final = 0.374931 4.89682e-11 Force max component initial, final = 0.254941 4.74163e-11 Final line search alpha, max atom move = 1 4.74163e-11 Iterations, force evaluations = 1239 2477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.78 | 32.78 | 32.78 | 0.0 | 91.96 Neigh | 1.2391 | 1.2391 | 1.2391 | 0.0 | 3.48 Comm | 0.58277 | 0.58277 | 0.58277 | 0.0 | 1.63 Output | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.00 Modify | 0.0026102 | 0.0026102 | 0.0026102 | 0.0 | 0.01 Other | | 1.039 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 192 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1201532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201532 -198.16808 -198.16808 8.8223181 -56.645575 36.686484 46.426045 -198.16808 0 1201600 -198.16846 -198.16846 0.41936773 -1.8207232 -3.1686128 6.2474392 -198.16846 0 1201700 -198.16848 -198.16848 -0.55612366 -2.2921197 -1.6560059 2.2797547 -198.16848 0 1201800 -198.16848 -198.16848 0.11195852 -0.048557348 -0.30833614 0.69276906 -198.16848 0 1201900 -198.16848 -198.16848 0.0036441934 -0.085349319 0.011528635 0.084753264 -198.16848 0 1202000 -198.16848 -198.16848 0.021587519 -0.033991271 0.043280979 0.05547285 -198.16848 0 1202100 -198.16848 -198.16848 -0.008778558 0.0084070516 -0.0056004405 -0.029142285 -198.16848 0 1202200 -198.16848 -198.16848 -0.0020102788 -0.0020172159 -0.0017230274 -0.002290593 -198.16848 0 1202300 -198.16848 -198.16848 -5.524616e-05 -0.00053793126 -0.00041568718 0.00078787996 -198.16848 0 1202400 -198.16848 -198.16848 -1.0444684e-06 -6.4047245e-07 -5.3658407e-07 -1.9563488e-06 -198.16848 0 1202500 -198.16848 -198.16848 -3.0349093e-08 8.2046798e-08 7.4632575e-08 -2.4772665e-07 -198.16848 0 1202542 -198.16848 -198.16848 5.9128118e-07 5.5131877e-07 5.9933516e-07 6.231896e-07 -198.16848 0 Loop time of 29.0009 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168078222 -198.168478979 -198.168478979 Force two-norm initial, final = 0.335911 4.20147e-09 Force max component initial, final = 0.230791 2.53882e-09 Final line search alpha, max atom move = 1 2.53882e-09 Iterations, force evaluations = 1010 2019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.433 | 26.433 | 26.433 | 0.0 | 91.15 Neigh | 1.1445 | 1.1445 | 1.1445 | 0.0 | 3.95 Comm | 0.43689 | 0.43689 | 0.43689 | 0.0 | 1.51 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.018492 | 0.018492 | 0.018492 | 0.0 | 0.06 Other | | 0.9672 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 166 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 : 1202542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202542 -198.14528 -198.14528 7.2936908 -46.7335 29.424684 39.189889 -198.14528 0 1202600 -198.14556 -198.14556 -0.51766074 -0.12182892 -0.33766526 -1.093488 -198.14556 0 1202700 -198.14557 -198.14557 -0.92845912 -1.1186054 -2.1130193 0.4462474 -198.14557 0 1202800 -198.14558 -198.14558 -0.29424783 0.075184038 -0.45867948 -0.49924804 -198.14558 0 1202900 -198.14558 -198.14558 0.022315923 -0.049535687 -0.011062888 0.12754634 -198.14558 0 1203000 -198.14558 -198.14558 -0.043984094 6.8464749e-05 -0.24230689 0.11028615 -198.14558 0 1203100 -198.14558 -198.14558 0.0027225798 0.00072891258 0.0034994681 0.0039393588 -198.14558 0 1203200 -198.14558 -198.14558 -3.9035293e-05 -5.6353429e-05 -0.00053701152 0.00047625907 -198.14558 0 1203300 -198.14558 -198.14558 6.4217946e-06 -2.0743128e-05 3.2207735e-05 7.8007762e-06 -198.14558 0 1203400 -198.14558 -198.14558 -2.6356528e-07 1.3142053e-06 1.2748768e-06 -3.379778e-06 -198.14558 0 1203500 -198.14558 -198.14558 2.1479597e-09 1.3929889e-08 -1.7466152e-08 9.9801422e-09 -198.14558 0 1203600 -198.14558 -198.14558 1.0775216e-11 4.8677891e-10 -5.6268711e-10 1.0823385e-10 -198.14558 0 1203614 -198.14558 -198.14558 -2.6539774e-10 -2.6831814e-10 -2.5257968e-10 -2.7529541e-10 -198.14558 0 Loop time of 30.1787 on 1 procs for 1072 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.145278905 -198.145575989 -198.145575989 Force two-norm initial, final = 0.277966 2.85966e-12 Force max component initial, final = 0.190423 1.12164e-12 Final line search alpha, max atom move = 1 1.12164e-12 Iterations, force evaluations = 1072 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.872 | 27.872 | 27.872 | 0.0 | 92.36 Neigh | 0.69603 | 0.69603 | 0.69603 | 0.0 | 2.31 Comm | 0.37437 | 0.37437 | 0.37437 | 0.0 | 1.24 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.0023263 | 0.0023263 | 0.0023263 | 0.0 | 0.01 Other | | 1.234 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1203614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203614 -198.12769 -198.12769 5.5941276 -34.69831 20.113007 31.367686 -198.12769 0 1203700 -198.12786 -198.12786 1.3112253 1.7036677 0.52519473 1.7048134 -198.12786 0 1203800 -198.12786 -198.12786 0.28897975 0.74681784 0.58088233 -0.46076094 -198.12786 0 1203900 -198.12786 -198.12786 0.22249668 0.039650873 0.31357544 0.31426371 -198.12786 0 1204000 -198.12786 -198.12786 -0.048287086 -0.024542333 -0.093233824 -0.0270851 -198.12786 0 1204100 -198.12786 -198.12786 0.0031577745 0.00023330119 0.0058586297 0.0033813925 -198.12786 0 1204200 -198.12786 -198.12786 0.0083814465 0.0078002171 -0.011577586 0.028921708 -198.12786 0 1204300 -198.12786 -198.12786 0.0027224951 0.00092930009 0.0036529016 0.0035852836 -198.12786 0 1204400 -198.12786 -198.12786 3.4859068e-07 -9.822868e-06 -6.3372107e-06 1.7205851e-05 -198.12786 0 1204500 -198.12786 -198.12786 1.3654283e-08 1.8015753e-08 1.7861587e-08 5.0855083e-09 -198.12786 0 1204600 -198.12786 -198.12786 -1.9618979e-08 -1.5778732e-08 -1.8215755e-08 -2.4862449e-08 -198.12786 0 1204658 -198.12786 -198.12786 -2.949008e-10 -1.3762472e-09 -4.1820195e-10 9.0974676e-10 -198.12786 0 Loop time of 29.356 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.12768807 -198.127864212 -198.127864212 Force two-norm initial, final = 0.2091 7.23503e-12 Force max component initial, final = 0.141393 5.6094e-12 Final line search alpha, max atom move = 1 5.6094e-12 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.026 | 27.026 | 27.026 | 0.0 | 92.06 Neigh | 0.4934 | 0.4934 | 0.4934 | 0.0 | 1.68 Comm | 0.5784 | 0.5784 | 0.5784 | 0.0 | 1.97 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.0022514 | 0.0022514 | 0.0022514 | 0.0 | 0.01 Other | | 1.256 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 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 : 1204658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204658 -198.11679 -198.11679 3.6476841 -21.341056 12.276503 20.007606 -198.11679 0 1204700 -198.11685 -198.11685 -1.6738588 -3.1475531 -2.265239 0.39121574 -198.11685 0 1204800 -198.11685 -198.11685 0.19532787 0.56715858 0.27476984 -0.25594481 -198.11685 0 1204900 -198.11686 -198.11686 -0.19256501 0.053108313 -0.049837059 -0.5809663 -198.11686 0 1205000 -198.11686 -198.11686 -0.023988868 -0.032504549 -0.056036129 0.016574073 -198.11686 0 1205100 -198.11686 -198.11686 -0.022971167 -0.044010987 -0.012135177 -0.012767336 -198.11686 0 1205200 -198.11686 -198.11686 -0.033182868 -0.065361216 -0.015225687 -0.0189617 -198.11686 0 1205300 -198.11686 -198.11686 -0.0046121099 -0.0056894203 -0.006063033 -0.0020838763 -198.11686 0 1205400 -198.11686 -198.11686 0.004495118 0.0041451011 0.0052788884 0.0040613644 -198.11686 0 1205500 -198.11686 -198.11686 -0.00044398098 -0.0047011771 0.002770989 0.00059824516 -198.11686 0 1205600 -198.11686 -198.11686 1.5388151e-05 0.00046299892 -0.0006251765 0.00020834203 -198.11686 0 1205700 -198.11686 -198.11686 -0.00023181962 0.0027167202 -0.0014355654 -0.0019766137 -198.11686 0 1205738 -198.11686 -198.11686 1.4804466e-05 2.254194e-06 1.4247413e-07 4.2016729e-05 -198.11686 0 Loop time of 29.9876 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 = -198.116785887 -198.116856049 -198.116856049 Force two-norm initial, final = 0.130309 8.67088e-07 Force max component initial, final = 0.0869675 2.01253e-07 Final line search alpha, max atom move = 1 2.01253e-07 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.258 | 28.258 | 28.258 | 0.0 | 94.23 Neigh | 0.18431 | 0.18431 | 0.18431 | 0.0 | 0.61 Comm | 0.36888 | 0.36888 | 0.36888 | 0.0 | 1.23 Output | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.00 Modify | 0.0023057 | 0.0023057 | 0.0023057 | 0.0 | 0.01 Other | | 1.173 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 38 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1205738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205738 -198.11348 -198.11348 0.85293792 -4.836538 3.3234563 4.0718955 -198.11348 0 1205800 -198.11349 -198.11349 -0.40506085 -0.59385838 -0.44180875 -0.17951543 -198.11349 0 1205900 -198.11349 -198.11349 0.014844878 0.01133112 0.022515361 0.010688153 -198.11349 0 1206000 -198.11349 -198.11349 0.014868901 0.01484815 0.0064785224 0.02328003 -198.11349 0 1206100 -198.11349 -198.11349 -0.00035625741 0.0012389462 -0.0014784455 -0.00082927292 -198.11349 0 1206200 -198.11349 -198.11349 -0.0040832265 -0.0097691154 -0.013815192 0.011334628 -198.11349 0 1206300 -198.11349 -198.11349 -2.2769364e-05 -5.6025841e-05 -1.5257288e-05 2.9750362e-06 -198.11349 0 1206400 -198.11349 -198.11349 -8.19598e-07 1.9483941e-06 2.617911e-06 -7.0250991e-06 -198.11349 0 1206500 -198.11349 -198.11349 -2.6520694e-09 -6.0435052e-08 5.1981895e-08 4.9694849e-10 -198.11349 0 1206578 -198.11349 -198.11349 2.6061195e-10 2.1484427e-09 -2.5451979e-10 -1.112087e-09 -198.11349 0 Loop time of 23.0213 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.113483706 -198.113490676 -198.113490676 Force two-norm initial, final = 0.0296751 1.4883e-11 Force max component initial, final = 0.0197102 8.75575e-12 Final line search alpha, max atom move = 1 8.75575e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.766 | 21.766 | 21.766 | 0.0 | 94.55 Neigh | 0.045265 | 0.045265 | 0.045265 | 0.0 | 0.20 Comm | 0.29905 | 0.29905 | 0.29905 | 0.0 | 1.30 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.018159 | 0.018159 | 0.018159 | 0.0 | 0.08 Other | | 0.8921 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 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 : 1206578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206578 -198.11822 -198.11822 -0.9102284 7.8956392 -5.1547796 -5.4715448 -198.11822 0 1206600 -198.11823 -198.11823 -0.22258261 -0.53750277 -0.35176269 0.22151764 -198.11823 0 1206700 -198.11823 -198.11823 -0.036702841 0.056154378 -0.06863683 -0.097626073 -198.11823 0 1206800 -198.11823 -198.11823 0.0024748559 0.019903797 0.021788015 -0.034267244 -198.11823 0 1206900 -198.11823 -198.11823 0.0011225775 0.051233249 0.022516347 -0.070381863 -198.11823 0 1206995 -198.11823 -198.11823 -0.0027670617 -0.0010671908 -0.0045898983 -0.002644096 -198.11823 0 Loop time of 11.5119 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.118216426 -198.118227746 -198.118227746 Force two-norm initial, final = 0.0449908 2.21877e-05 Force max component initial, final = 0.0321771 1.87056e-05 Final line search alpha, max atom move = 1 1.87056e-05 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.922 | 10.922 | 10.922 | 0.0 | 94.88 Neigh | 0.049756 | 0.049756 | 0.049756 | 0.0 | 0.43 Comm | 0.13412 | 0.13412 | 0.13412 | 0.0 | 1.17 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00090551 | 0.00090551 | 0.00090551 | 0.0 | 0.01 Other | | 0.4045 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206995 -198.13049 -198.13049 -4.6990197 21.615565 -13.977185 -21.735439 -198.13049 0 1207000 -198.13054 -198.13054 -6.186536 8.7016234 -26.355311 -0.90592081 -198.13054 0 1207100 -198.13057 -198.13057 -1.5349158 -1.7656746 -1.5063556 -1.3327174 -198.13057 0 1207200 -198.13058 -198.13058 0.076896398 0.056710396 0.088283513 0.085695284 -198.13058 0 1207300 -198.13058 -198.13058 0.062109605 0.028875439 0.070599392 0.086853984 -198.13058 0 1207400 -198.13058 -198.13058 0.0019443164 0.0039213832 -0.00020767901 0.0021192449 -198.13058 0 1207500 -198.13058 -198.13058 1.041191e-05 1.016688e-05 1.1539682e-05 9.5291665e-06 -198.13058 0 1207600 -198.13058 -198.13058 1.0331709e-07 1.2197309e-07 1.4701523e-07 4.0962947e-08 -198.13058 0 1207700 -198.13058 -198.13058 3.8920256e-09 7.0080283e-09 2.7780283e-09 1.8900203e-09 -198.13058 0 1207762 -198.13058 -198.13058 -5.0833341e-10 -1.4101197e-09 4.9616309e-12 -1.1984219e-10 -198.13058 0 Loop time of 21.501 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.130493806 -198.130575593 -198.130575593 Force two-norm initial, final = 0.138407 6.01497e-12 Force max component initial, final = 0.0885775 5.7457e-12 Final line search alpha, max atom move = 1 5.7457e-12 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.835 | 19.835 | 19.835 | 0.0 | 92.25 Neigh | 0.51268 | 0.51268 | 0.51268 | 0.0 | 2.38 Comm | 0.26714 | 0.26714 | 0.26714 | 0.0 | 1.24 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0016534 | 0.0016534 | 0.0016534 | 0.0 | 0.01 Other | | 0.8844 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1207762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207762 -198.1493 -198.1493 -6.5569419 34.514334 -22.353242 -31.831918 -198.1493 0 1207800 -198.14948 -198.14948 1.7697682 1.0612802 1.7000389 2.5479855 -198.14948 0 1207900 -198.14949 -198.14949 0.43291349 0.38450159 1.043999 -0.12976008 -198.14949 0 1208000 -198.1495 -198.1495 -0.22537833 -0.23667848 -0.1937543 -0.24570223 -198.1495 0 1208100 -198.1495 -198.1495 -0.14537428 -0.044757736 -0.01160472 -0.37976038 -198.1495 0 1208200 -198.1495 -198.1495 -0.00047723602 0.054566519 -0.047310316 -0.0086879107 -198.1495 0 1208300 -198.1495 -198.1495 -0.015464394 -0.0019562432 -0.013850236 -0.030586704 -198.1495 0 1208400 -198.1495 -198.1495 -0.0083492982 -0.011464798 -0.0074563039 -0.0061267921 -198.1495 0 1208500 -198.1495 -198.1495 0.013546384 0.052293025 -0.025525069 0.013871195 -198.1495 0 1208576 -198.1495 -198.1495 -0.00013839167 -0.004848277 0.0035391591 0.00089394293 -198.1495 0 Loop time of 22.78 on 1 procs for 814 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.149304181 -198.149496058 -198.149496058 Force two-norm initial, final = 0.213586 2.47799e-05 Force max component initial, final = 0.140649 1.97523e-05 Final line search alpha, max atom move = 1 1.97523e-05 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.926 | 20.926 | 20.926 | 0.0 | 91.86 Neigh | 0.47388 | 0.47388 | 0.47388 | 0.0 | 2.08 Comm | 0.29877 | 0.29877 | 0.29877 | 0.0 | 1.31 Output | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.09 Modify | 0.034409 | 0.034409 | 0.034409 | 0.0 | 0.15 Other | | 1.027 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1208576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208576 -198.17306 -198.17306 -8.8816026 46.214371 -30.244819 -42.614359 -198.17306 0 1208600 -198.17333 -198.17333 -1.0580028 -4.7108158 4.638941 -3.1021337 -198.17333 0 1208700 -198.17337 -198.17337 1.4454831 1.2845935 1.6727236 1.3791323 -198.17337 0 1208800 -198.17338 -198.17338 0.32910207 0.48497626 0.96043858 -0.45810864 -198.17338 0 1208900 -198.17338 -198.17338 -0.02326564 -0.0077241181 -0.019409995 -0.042662806 -198.17338 0 1209000 -198.17338 -198.17338 0.029530616 0.0080351076 0.074518867 0.0060378726 -198.17338 0 1209100 -198.17338 -198.17338 0.005915947 0.045342182 -0.010885305 -0.016709036 -198.17338 0 1209200 -198.17338 -198.17338 0.0040715571 0.0025443407 0.019364526 -0.0096941955 -198.17338 0 1209300 -198.17338 -198.17338 -0.076905452 -0.10223406 -0.080425592 -0.048056704 -198.17338 0 1209400 -198.17338 -198.17338 0.038761088 0.040076901 0.058384902 0.01782146 -198.17338 0 1209500 -198.17338 -198.17338 -0.0006041422 0.0014560153 -0.0013785282 -0.0018899137 -198.17338 0 1209600 -198.17338 -198.17338 -0.0032785345 -0.0041757495 -0.0019078568 -0.0037519973 -198.17338 0 1209700 -198.17338 -198.17338 -0.00027313041 -0.0015615026 -0.00062905494 0.0013711663 -198.17338 0 1209795 -198.17338 -198.17338 -2.9354354e-07 -9.3040206e-07 8.0162754e-07 -7.5185609e-07 -198.17338 0 Loop time of 34.2253 on 1 procs for 1219 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.173059777 -198.173378672 -198.173378672 Force two-norm initial, final = 0.286253 1.66657e-08 Force max component initial, final = 0.188316 3.78995e-09 Final line search alpha, max atom move = 0.5 1.89498e-09 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.583 | 31.583 | 31.583 | 0.0 | 92.28 Neigh | 0.64096 | 0.64096 | 0.64096 | 0.0 | 1.87 Comm | 0.52798 | 0.52798 | 0.52798 | 0.0 | 1.54 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.0026078 | 0.0026078 | 0.0026078 | 0.0 | 0.01 Other | | 1.47 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209795 -198.19954 -198.19954 -8.6818237 56.761866 -36.719208 -46.088129 -198.19954 0 1209800 -198.19972 -198.19972 -34.451046 -16.727542 -74.490849 -12.134747 -198.19972 0 1209900 -198.19993 -198.19993 -0.63771818 1.6074607 -3.3482252 -0.17238999 -198.19993 0 1210000 -198.19994 -198.19994 0.16567032 -0.14663486 0.22145783 0.42218799 -198.19994 0 1210100 -198.19994 -198.19994 -0.0085142402 -0.24630502 0.067995178 0.15276712 -198.19994 0 1210200 -198.19994 -198.19994 0.00016033692 -0.0079996238 0.029292882 -0.020812248 -198.19994 0 1210300 -198.19994 -198.19994 0.0054256466 0.0029351151 0.0036898672 0.0096519577 -198.19994 0 1210333 -198.19994 -198.19994 -1.7722747e-05 0.00037064722 0.0028811421 -0.0033049575 -198.19994 0 Loop time of 15.401 on 1 procs for 538 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.199541393 -198.199940081 -198.199940081 Force two-norm initial, final = 0.335447 2.383e-05 Force max component initial, final = 0.231277 1.34675e-05 Final line search alpha, max atom move = 1 1.34675e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.753 | 13.753 | 13.753 | 0.0 | 89.30 Neigh | 0.61199 | 0.61199 | 0.61199 | 0.0 | 3.97 Comm | 0.35058 | 0.35058 | 0.35058 | 0.0 | 2.28 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.017431 | 0.017431 | 0.017431 | 0.0 | 0.11 Other | | 0.6676 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 1210333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210333 -198.22575 -198.22575 -8.7314078 62.802983 -42.605003 -46.392203 -198.22575 0 1210400 -198.22613 -198.22613 -1.939635 -2.7301549 -2.7646594 -0.32409083 -198.22613 0 1210500 -198.22616 -198.22616 -0.23280038 1.9584601 -0.917145 -1.7397163 -198.22616 0 1210600 -198.22616 -198.22616 0.36032779 -0.34182031 0.27426607 1.1485376 -198.22616 0 1210700 -198.22616 -198.22616 0.51507132 0.44624923 0.7129821 0.38598262 -198.22616 0 1210800 -198.22616 -198.22616 -0.060258643 -0.12176027 -0.096671881 0.03765622 -198.22616 0 1210900 -198.22616 -198.22616 -0.041010779 -0.022493107 -0.05347924 -0.04705999 -198.22616 0 1211000 -198.22616 -198.22616 -7.6312111e-05 -0.00092243491 0.0003631757 0.00033032287 -198.22616 0 1211100 -198.22616 -198.22616 -0.00049937195 0.00023956343 -0.0013074696 -0.00043020963 -198.22616 0 1211179 -198.22616 -198.22616 2.7091486e-06 -8.2072193e-06 -4.1130813e-06 2.0447746e-05 -198.22616 0 Loop time of 24.3659 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.225747696 -198.226163711 -198.226163711 Force two-norm initial, final = 0.364264 9.18069e-08 Force max component initial, final = 0.255871 8.33171e-08 Final line search alpha, max atom move = 1 8.33171e-08 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.797 | 21.797 | 21.797 | 0.0 | 89.46 Neigh | 1.2067 | 1.2067 | 1.2067 | 0.0 | 4.95 Comm | 0.37838 | 0.37838 | 0.37838 | 0.0 | 1.55 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0018566 | 0.0018566 | 0.0018566 | 0.0 | 0.01 Other | | 0.9813 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 146 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 : 1211179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211179 -198.24825 -198.24825 -6.9361597 64.883919 -48.342425 -37.349973 -198.24825 0 1211200 -198.24854 -198.24854 -0.67428763 7.5761252 -7.8873997 -1.7115884 -198.24854 0 1211300 -198.24858 -198.24858 1.7627207 1.1914026 2.5949627 1.5017969 -198.24858 0 1211400 -198.24859 -198.24859 -0.01863869 0.031340194 0.061514118 -0.14877038 -198.24859 0 1211500 -198.24859 -198.24859 -0.43291838 -0.36958766 -0.84889859 -0.080268885 -198.24859 0 1211600 -198.24859 -198.24859 0.022190409 -0.0032154492 -0.045438975 0.11522565 -198.24859 0 1211700 -198.24859 -198.24859 0.055092116 0.043305915 -0.0020827405 0.12405317 -198.24859 0 1211800 -198.24859 -198.24859 -0.003423764 -0.024543007 -0.01195924 0.026230956 -198.24859 0 1211900 -198.24859 -198.24859 0.0010126265 0.0010329549 0.00097691197 0.0010280127 -198.24859 0 1212000 -198.24859 -198.24859 7.2393641e-05 6.4560053e-05 7.3289043e-05 7.9331825e-05 -198.24859 0 1212100 -198.24859 -198.24859 -2.0397112e-05 -3.4247221e-05 -6.0324607e-06 -2.0911654e-05 -198.24859 0 1212200 -198.24859 -198.24859 9.3861337e-06 -2.3221645e-06 1.9988301e-05 1.0492264e-05 -198.24859 0 1212300 -198.24859 -198.24859 5.7361929e-07 1.0575057e-06 -1.5467736e-07 8.1802952e-07 -198.24859 0 1212400 -198.24859 -198.24859 -1.9901454e-09 -1.0113868e-08 4.0128586e-09 1.3057296e-10 -198.24859 0 1212462 -198.24859 -198.24859 8.6100886e-10 3.8585634e-09 -1.1439427e-09 -1.3159412e-10 -198.24859 0 Loop time of 36.0447 on 1 procs for 1283 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.248253146 -198.248585872 -198.248585872 Force two-norm initial, final = 0.364436 2.12405e-11 Force max component initial, final = 0.264329 1.57121e-11 Final line search alpha, max atom move = 1 1.57121e-11 Iterations, force evaluations = 1283 2565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.234 | 33.234 | 33.234 | 0.0 | 92.20 Neigh | 0.7055 | 0.7055 | 0.7055 | 0.0 | 1.96 Comm | 0.64697 | 0.64697 | 0.64697 | 0.0 | 1.79 Output | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.00 Modify | 0.018992 | 0.018992 | 0.018992 | 0.0 | 0.05 Other | | 1.438 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 108 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 : 1212462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212462 -198.26327 -198.26327 -7.5244152 59.591275 -51.872168 -30.292353 -198.26327 0 1212500 -198.26347 -198.26347 -0.57297109 0.51655841 -1.6031435 -0.63232821 -198.26347 0 1212600 -198.26348 -198.26348 0.71305378 0.21388191 0.84889142 1.076388 -198.26348 0 1212700 -198.26348 -198.26348 0.58279602 0.49926943 0.53150821 0.71761043 -198.26348 0 1212800 -198.26349 -198.26349 -0.014422072 0.25122773 0.22685287 -0.52134681 -198.26349 0 1212900 -198.26349 -198.26349 0.02645913 0.024405719 0.030378666 0.024593005 -198.26349 0 1213000 -198.26349 -198.26349 -0.019656595 0.0047180192 -0.0042403692 -0.059447436 -198.26349 0 1213100 -198.26349 -198.26349 -0.056298156 -0.031693934 -0.045195739 -0.092004795 -198.26349 0 1213200 -198.26349 -198.26349 0.017720171 0.064517116 0.055255646 -0.066612249 -198.26349 0 1213300 -198.26349 -198.26349 2.3389321e-05 -0.0014931646 -0.00046721899 0.0020305515 -198.26349 0 1213400 -198.26349 -198.26349 1.1946574e-06 2.2387992e-05 -1.0060414e-05 -8.7436061e-06 -198.26349 0 1213500 -198.26349 -198.26349 -2.3041091e-06 -6.1840573e-05 3.1239324e-05 2.3688921e-05 -198.26349 0 1213600 -198.26349 -198.26349 -1.0259821e-07 -1.3462586e-07 -5.5837583e-08 -1.1733119e-07 -198.26349 0 1213700 -198.26349 -198.26349 7.3415258e-10 2.943719e-10 -2.5816402e-10 2.1662499e-09 -198.26349 0 1213718 -198.26349 -198.26349 1.0911865e-09 8.240138e-10 1.433783e-10 2.3061673e-09 -198.26349 0 Loop time of 35.0982 on 1 procs for 1256 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.263271021 -198.263485613 -198.263485613 Force two-norm initial, final = 0.345379 1.20925e-11 Force max component initial, final = 0.242753 9.395e-12 Final line search alpha, max atom move = 1 9.395e-12 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.564 | 32.564 | 32.564 | 0.0 | 92.78 Neigh | 0.59935 | 0.59935 | 0.59935 | 0.0 | 1.71 Comm | 0.55892 | 0.55892 | 0.55892 | 0.0 | 1.59 Output | 0.020936 | 0.020936 | 0.020936 | 0.0 | 0.06 Modify | 0.0027359 | 0.0027359 | 0.0027359 | 0.0 | 0.01 Other | | 1.353 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 105 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 : 1213718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213718 -198.26708 -198.26708 -0.81682252 55.427228 -51.290255 -6.5874406 -198.26708 0 1213800 -198.26717 -198.26717 0.24295847 0.17881425 -0.091628127 0.64168929 -198.26717 0 1213900 -198.26717 -198.26717 0.23445773 0.07119684 0.07738215 0.55479421 -198.26717 0 1214000 -198.26717 -198.26717 0.15248535 0.083942912 0.088832738 0.2846804 -198.26717 0 1214100 -198.26717 -198.26717 -0.021406897 -0.13413893 -0.050133452 0.12005169 -198.26717 0 1214200 -198.26717 -198.26717 -0.016601093 0.022098158 0.047467518 -0.11936896 -198.26717 0 1214300 -198.26717 -198.26717 0.080902005 0.053157801 0.054956604 0.13459161 -198.26717 0 1214400 -198.26717 -198.26717 -0.001133907 -0.029305557 -0.028236846 0.054140682 -198.26717 0 1214500 -198.26717 -198.26717 0.029288925 0.039744895 -0.010062192 0.058184071 -198.26717 0 1214600 -198.26717 -198.26717 0.0023486686 0.0039635437 -0.0012857354 0.0043681975 -198.26717 0 1214700 -198.26717 -198.26717 -4.2041748e-05 0.0046248518 -0.0045353873 -0.00021558973 -198.26717 0 1214704 -198.26717 -198.26717 2.3928853e-06 -0.00047835504 0.00045803681 2.7496879e-05 -198.26717 0 Loop time of 27.1932 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.267081353 -198.267169849 -198.267169849 Force two-norm initial, final = 0.30887 4.08284e-06 Force max component initial, final = 0.225776 1.94783e-06 Final line search alpha, max atom move = 1 1.94783e-06 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.808 | 25.808 | 25.808 | 0.0 | 94.91 Neigh | 0.14341 | 0.14341 | 0.14341 | 0.0 | 0.53 Comm | 0.30672 | 0.30672 | 0.30672 | 0.0 | 1.13 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.03479 | 0.03479 | 0.03479 | 0.0 | 0.13 Other | | 0.8996 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 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 : 1214704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214704 -198.25672 -198.25672 3.2227245 43.610463 -50.278854 16.336565 -198.25672 0 1214800 -198.25684 -198.25684 0.11696103 0.20834425 0.070344299 0.072194537 -198.25684 0 1214900 -198.25684 -198.25684 0.15820258 0.24011163 0.2858849 -0.051388782 -198.25684 0 1215000 -198.25684 -198.25684 0.10151119 0.2101387 0.18551912 -0.091124262 -198.25684 0 1215100 -198.25684 -198.25684 -0.06052651 -0.038094437 -0.035945106 -0.10753999 -198.25684 0 1215200 -198.25684 -198.25684 -0.014001798 0.010624231 -0.0131747 -0.039454926 -198.25684 0 1215300 -198.25684 -198.25684 -0.012564112 -0.015539699 -0.015792401 -0.0063602353 -198.25684 0 1215400 -198.25684 -198.25684 0.015015468 0.0014963109 0.026652394 0.016897699 -198.25684 0 1215438 -198.25684 -198.25684 0.012201191 0.0069666949 0.0081920254 0.021444852 -198.25684 0 Loop time of 20.4063 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.256724881 -198.256838801 -198.256838801 Force two-norm initial, final = 0.279604 9.79665e-05 Force max component initial, final = 0.204804 8.73513e-05 Final line search alpha, max atom move = 1 8.73513e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.151 | 19.151 | 19.151 | 0.0 | 93.85 Neigh | 0.17539 | 0.17539 | 0.17539 | 0.0 | 0.86 Comm | 0.2899 | 0.2899 | 0.2899 | 0.0 | 1.42 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0016415 | 0.0016415 | 0.0016415 | 0.0 | 0.01 Other | | 0.7881 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 32 Dangerous builds = 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 : 1215438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215438 -198.23051 -198.23051 10.164052 28.555049 -47.293942 49.231049 -198.23051 0 1215500 -198.23088 -198.23088 0.86251411 1.7800786 -1.9744569 2.7819207 -198.23088 0 1215600 -198.23092 -198.23092 -1.0751124 -2.1187688 -0.79341272 -0.31315566 -198.23092 0 1215700 -198.23092 -198.23092 0.36094222 0.47048845 0.47011921 0.14221902 -198.23092 0 1215800 -198.23092 -198.23092 -0.13723741 -0.044058542 -0.25184564 -0.11580804 -198.23092 0 1215900 -198.23092 -198.23092 -0.10667691 -0.26817587 -0.26902147 0.2171666 -198.23092 0 1216000 -198.23092 -198.23092 0.0094779286 0.010228599 -0.0086807371 0.026885923 -198.23092 0 1216100 -198.23092 -198.23092 0.010862394 0.011152199 0.010534269 0.010900713 -198.23092 0 1216200 -198.23092 -198.23092 -0.0043715473 -0.0038463584 0.0032866516 -0.012554935 -198.23092 0 1216300 -198.23092 -198.23092 9.3974042e-05 1.1353314e-06 0.00019163316 8.9153638e-05 -198.23092 0 1216335 -198.23092 -198.23092 -5.1741761e-06 -9.8849958e-07 -1.1609209e-05 -2.9248193e-06 -198.23092 0 Loop time of 25.8162 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.230512379 -198.230924134 -198.230924134 Force two-norm initial, final = 0.30386 3.67457e-07 Force max component initial, final = 0.200554 8.97689e-08 Final line search alpha, max atom move = 0.5 4.48845e-08 Iterations, force evaluations = 897 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.987 | 22.987 | 22.987 | 0.0 | 89.04 Neigh | 1.3007 | 1.3007 | 1.3007 | 0.0 | 5.04 Comm | 0.40812 | 0.40812 | 0.40812 | 0.0 | 1.58 Output | 0.016728 | 0.016728 | 0.016728 | 0.0 | 0.06 Modify | 0.018212 | 0.018212 | 0.018212 | 0.0 | 0.07 Other | | 1.086 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 163 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 : 1216335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216335 -198.18858 -198.18858 13.599825 11.393612 -43.347921 72.753783 -198.18858 0 1216400 -198.18945 -198.18945 -1.6658757 -3.8051139 -1.6781901 0.48567692 -198.18945 0 1216500 -198.18951 -198.18951 -0.4495224 -0.82722515 0.012819083 -0.53416113 -198.18951 0 1216600 -198.18951 -198.18951 -0.092822185 -0.040176288 -0.0077974266 -0.23049284 -198.18951 0 1216700 -198.18951 -198.18951 -0.24499941 -0.28462167 -0.2329971 -0.21737946 -198.18951 0 1216800 -198.18951 -198.18951 -0.090520213 -0.04639191 -0.04045307 -0.18471566 -198.18951 0 1216900 -198.18951 -198.18951 0.013119752 0.016774392 0.0074289138 0.015155948 -198.18951 0 1217000 -198.18951 -198.18951 -0.0067898161 -0.0093402252 -0.012324133 0.0012949095 -198.18951 0 1217100 -198.18951 -198.18951 0.008512071 0.04323902 -0.04384852 0.026145713 -198.18951 0 1217200 -198.18951 -198.18951 -0.00093925558 0.00031418326 0.00057064787 -0.0037025979 -198.18951 0 1217233 -198.18951 -198.18951 -0.00042043005 -0.00054196522 -0.00049104497 -0.00022827998 -198.18951 0 Loop time of 25.6134 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.188583954 -198.18951337 -198.18951337 Force two-norm initial, final = 0.353427 3.51189e-06 Force max component initial, final = 0.296415 2.20828e-06 Final line search alpha, max atom move = 1 2.20828e-06 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.233 | 23.233 | 23.233 | 0.0 | 90.71 Neigh | 0.82527 | 0.82527 | 0.82527 | 0.0 | 3.22 Comm | 0.37333 | 0.37333 | 0.37333 | 0.0 | 1.46 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.038566 | 0.038566 | 0.038566 | 0.0 | 0.15 Other | | 1.143 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 144 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1217233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217233 -198.13279 -198.13279 18.863821 -5.2818422 -37.59321 99.466516 -198.13279 0 1217300 -198.13433 -198.13433 1.4955439 5.3365478 2.9676746 -3.8175905 -198.13433 0 1217400 -198.13437 -198.13437 0.032107902 -0.14172758 0.21474909 0.023302196 -198.13437 0 1217500 -198.13438 -198.13438 0.19174349 0.20047197 -0.052012866 0.42677135 -198.13438 0 1217600 -198.13438 -198.13438 0.95949817 1.750685 0.42594788 0.70186158 -198.13438 0 1217700 -198.13438 -198.13438 -0.14717394 -0.043779407 -0.095995062 -0.30174736 -198.13438 0 1217800 -198.13438 -198.13438 -0.13555167 -0.12078141 -0.1175052 -0.16836841 -198.13438 0 1217900 -198.13438 -198.13438 0.011150831 -0.027953406 0.029421397 0.031984504 -198.13438 0 1218000 -198.13438 -198.13438 -0.041446176 -0.05823169 -0.033286418 -0.03282042 -198.13438 0 1218100 -198.13438 -198.13438 0.040712244 0.058541684 0.02648988 0.037105167 -198.13438 0 1218200 -198.13438 -198.13438 0.0026966505 0.0027803163 0.0096818677 -0.0043722324 -198.13438 0 1218300 -198.13438 -198.13438 -0.01332881 -0.016015485 -0.008062753 -0.015908191 -198.13438 0 1218400 -198.13438 -198.13438 0.0041490965 -0.00036058137 0.0086903263 0.0041175445 -198.13438 0 1218500 -198.13438 -198.13438 -0.000841252 0.0018767456 -0.0023662929 -0.0020342087 -198.13438 0 1218600 -198.13438 -198.13438 -0.0005037177 -0.0020548065 0.0014522977 -0.00090864428 -198.13438 0 1218693 -198.13438 -198.13438 6.4247158e-07 6.7124289e-05 -6.5902801e-05 7.059272e-07 -198.13438 0 Loop time of 40.5466 on 1 procs for 1460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.132790602 -198.134381557 -198.134381557 Force two-norm initial, final = 0.441455 5.47545e-07 Force max component initial, final = 0.405303 2.73579e-07 Final line search alpha, max atom move = 1 2.73579e-07 Iterations, force evaluations = 1460 2920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.373 | 37.373 | 37.373 | 0.0 | 92.17 Neigh | 0.78329 | 0.78329 | 0.78329 | 0.0 | 1.93 Comm | 0.64392 | 0.64392 | 0.64392 | 0.0 | 1.59 Output | 0.016896 | 0.016896 | 0.016896 | 0.0 | 0.04 Modify | 0.019397 | 0.019397 | 0.019397 | 0.0 | 0.05 Other | | 1.71 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 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 : 1218693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218693 -198.06633 -198.06633 22.952719 -22.049897 -31.772193 122.68025 -198.06633 0 1218700 -198.0678 -198.0678 -2.4483516 -7.1800945 -7.2767838 7.1118234 -198.0678 0 1218800 -198.06853 -198.06853 2.7351224 4.9359004 3.4975815 -0.22811486 -198.06853 0 1218900 -198.06861 -198.06861 -0.4234394 1.1009544 -0.44142122 -1.9298513 -198.06861 0 1219000 -198.06862 -198.06862 -0.18293436 0.067615386 0.28753544 -0.90395389 -198.06862 0 1219100 -198.06862 -198.06862 -0.011943512 -0.089709646 0.16554737 -0.11166827 -198.06862 0 1219200 -198.06862 -198.06862 0.047511031 0.089782484 0.14127832 -0.088527714 -198.06862 0 1219300 -198.06862 -198.06862 -0.01789223 -0.024930434 -0.025742488 -0.0030037682 -198.06862 0 1219400 -198.06862 -198.06862 0.047427295 0.059140129 0.10711947 -0.023977712 -198.06862 0 1219500 -198.06862 -198.06862 0.0014987381 0.0099948496 0.0078232675 -0.013321903 -198.06862 0 1219600 -198.06862 -198.06862 -0.0026201927 0.054640269 0.056573998 -0.11907485 -198.06862 0 1219700 -198.06862 -198.06862 0.05094483 0.10054821 -0.00057656582 0.052862846 -198.06862 0 1219800 -198.06862 -198.06862 -0.03776099 0.051883057 0.0052232641 -0.17038929 -198.06862 0 1219900 -198.06862 -198.06862 0.20882165 0.16589439 0.11230416 0.3482664 -198.06862 0 1220000 -198.06862 -198.06862 0.0035369394 -0.072734416 0.055262033 0.028083201 -198.06862 0 1220100 -198.06862 -198.06862 -0.010298743 -0.013461715 -0.010850371 -0.0065841448 -198.06862 0 1220200 -198.06862 -198.06862 2.4622222e-06 -0.0010902225 0.00079035903 0.00030725018 -198.06862 0 1220300 -198.06862 -198.06862 -0.0031344877 -0.0010021493 -0.0014356591 -0.0069656548 -198.06862 0 1220400 -198.06862 -198.06862 -0.00074149882 -0.00055891649 0.00030959136 -0.0019751713 -198.06862 0 1220500 -198.06862 -198.06862 0.00017373468 0.00026206026 6.6309604e-05 0.00019283418 -198.06862 0 1220589 -198.06862 -198.06862 3.3282653e-05 0.00021220339 8.3635987e-05 -0.00019599142 -198.06862 0 Loop time of 53.5909 on 1 procs for 1896 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.06633406 -198.068621501 -198.068621501 Force two-norm initial, final = 0.533401 1.23752e-06 Force max component initial, final = 0.499977 8.65156e-07 Final line search alpha, max atom move = 1 8.65156e-07 Iterations, force evaluations = 1896 3791 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.416 | 48.416 | 48.416 | 0.0 | 90.34 Neigh | 1.8416 | 1.8416 | 1.8416 | 0.0 | 3.44 Comm | 1.0866 | 1.0866 | 1.0866 | 0.0 | 2.03 Output | 0.017079 | 0.017079 | 0.017079 | 0.0 | 0.03 Modify | 0.0039124 | 0.0039124 | 0.0039124 | 0.0 | 0.01 Other | | 2.226 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 269 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220589 -197.99328 -197.99328 25.804483 -34.747505 -25.98794 138.14889 -197.99328 0 1220600 -197.99516 -197.99516 -25.868813 -42.801483 -26.468258 -8.3366981 -197.99516 0 1220700 -197.99595 -197.99595 -2.5346441 -2.4502201 -0.95025608 -4.2034561 -197.99595 0 1220800 -197.99607 -197.99607 1.2292339 0.028864002 3.0263364 0.63250129 -197.99607 0 1220900 -197.99608 -197.99608 0.3020293 0.22237335 0.33948838 0.34422617 -197.99608 0 1221000 -197.99608 -197.99608 0.11518356 -0.14779181 0.055832985 0.4375095 -197.99608 0 1221100 -197.99608 -197.99608 -0.024787192 -0.00070035854 -0.051660915 -0.022000303 -197.99608 0 1221200 -197.99608 -197.99608 0.093116632 0.060923502 0.040524425 0.17790197 -197.99608 0 1221300 -197.99608 -197.99608 -0.025504012 -0.033029582 -0.056879006 0.013396551 -197.99608 0 1221400 -197.99608 -197.99608 0.0029747261 0.0009770247 0.00010428864 0.0078428651 -197.99608 0 1221500 -197.99608 -197.99608 -0.017310174 0.054749302 -0.050922966 -0.055756858 -197.99608 0 1221600 -197.99608 -197.99608 -0.0056357774 -0.005023768 -0.010761787 -0.001121777 -197.99608 0 1221700 -197.99608 -197.99608 0.008568426 0.023262052 0.0088942734 -0.0064510478 -197.99608 0 1221800 -197.99608 -197.99608 7.1153889e-05 -0.0041220264 0.0022382906 0.0020971975 -197.99608 0 1221900 -197.99608 -197.99608 -1.519944e-07 -1.8889675e-05 -9.1242606e-06 2.7557952e-05 -197.99608 0 1222000 -197.99608 -197.99608 8.5392102e-08 3.6800024e-06 2.6218987e-06 -6.0457248e-06 -197.99608 0 1222002 -197.99608 -197.99608 -1.3761508e-08 -1.3314725e-06 -7.5239736e-07 2.0425853e-06 -197.99608 0 Loop time of 40.8924 on 1 procs for 1413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.993277742 -197.99608174 -197.99608174 Force two-norm initial, final = 0.600345 2.07121e-08 Force max component initial, final = 0.563144 8.32363e-09 Final line search alpha, max atom move = 0.5 4.16181e-09 Iterations, force evaluations = 1413 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.665 | 36.665 | 36.665 | 0.0 | 89.66 Neigh | 1.9138 | 1.9138 | 1.9138 | 0.0 | 4.68 Comm | 0.59543 | 0.59543 | 0.59543 | 0.0 | 1.46 Output | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.00 Modify | 0.0031061 | 0.0031061 | 0.0031061 | 0.0 | 0.01 Other | | 1.714 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 266 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1222002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222002 -197.91774 -197.91774 26.491281 -46.594038 -20.627441 146.69532 -197.91774 0 1222100 -197.92062 -197.92062 0.61615589 -2.9264167 1.769369 3.0055154 -197.92062 0 1222200 -197.92072 -197.92072 2.5107478 0.7053999 4.5558909 2.2709526 -197.92072 0 1222300 -197.92073 -197.92073 0.55205997 1.2524021 0.28846634 0.1153115 -197.92073 0 1222400 -197.92074 -197.92074 -0.40682646 -0.56533152 -0.59390964 -0.061238238 -197.92074 0 1222500 -197.92074 -197.92074 0.48935987 -0.10112219 0.25608646 1.3131153 -197.92074 0 1222600 -197.92074 -197.92074 -0.010465582 0.2326641 -0.2444425 -0.019618345 -197.92074 0 1222700 -197.92074 -197.92074 0.06711653 -0.05956224 0.029995386 0.23091644 -197.92074 0 1222800 -197.92074 -197.92074 0.08940029 0.20799053 0.025694924 0.034515412 -197.92074 0 1222900 -197.92074 -197.92074 -0.16621599 -0.10199563 -0.11069808 -0.28595425 -197.92074 0 1223000 -197.92074 -197.92074 -0.13337099 -0.10101842 -0.1110842 -0.18801033 -197.92074 0 1223100 -197.92074 -197.92074 0.0064795386 0.0010488116 0.021351842 -0.0029620374 -197.92074 0 1223200 -197.92074 -197.92074 -0.0017554686 -0.0035269049 0.0075206249 -0.0092601258 -197.92074 0 1223300 -197.92074 -197.92074 -0.00024565472 0.00048344948 -0.0012942758 7.3862171e-05 -197.92074 0 1223400 -197.92074 -197.92074 -0.0001388346 -0.00022648725 -4.121319e-05 -0.00014880337 -197.92074 0 1223500 -197.92074 -197.92074 7.1875324e-09 8.0248084e-09 5.5447991e-09 7.9929898e-09 -197.92074 0 1223533 -197.92074 -197.92074 -3.9612208e-09 -4.9898055e-08 4.4373679e-08 -6.3592864e-09 -197.92074 0 Loop time of 44.5224 on 1 procs for 1531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.917736717 -197.920738848 -197.920738848 Force two-norm initial, final = 0.643362 2.82544e-10 Force max component initial, final = 0.598036 2.03527e-10 Final line search alpha, max atom move = 1 2.03527e-10 Iterations, force evaluations = 1531 3062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.426 | 40.426 | 40.426 | 0.0 | 90.80 Neigh | 2.1157 | 2.1157 | 2.1157 | 0.0 | 4.75 Comm | 0.60782 | 0.60782 | 0.60782 | 0.0 | 1.37 Output | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.00 Modify | 0.0032392 | 0.0032392 | 0.0032392 | 0.0 | 0.01 Other | | 1.369 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 305 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223533 -197.84338 -197.84338 25.830408 -52.058009 -15.792986 145.34222 -197.84338 0 1223600 -197.84619 -197.84619 6.7127478 10.59818 6.0191899 3.5208733 -197.84619 0 1223700 -197.84628 -197.84628 1.5350342 0.83566068 1.4552372 2.3142046 -197.84628 0 1223800 -197.84629 -197.84629 0.11979335 -0.20605992 0.056938442 0.50850153 -197.84629 0 1223900 -197.84629 -197.84629 -0.033323618 0.033064033 -0.022752895 -0.11028199 -197.84629 0 1224000 -197.84629 -197.84629 0.12923485 0.2172139 0.27331884 -0.10282819 -197.84629 0 1224100 -197.84629 -197.84629 0.1083317 0.26224123 0.25827645 -0.19552257 -197.84629 0 1224200 -197.84629 -197.84629 0.040613058 0.13343719 0.10633071 -0.11792873 -197.84629 0 1224300 -197.84629 -197.84629 0.02158596 -0.013646756 -0.0011275321 0.079532167 -197.84629 0 1224400 -197.84629 -197.84629 0.026990805 0.010368736 0.0082263968 0.062377281 -197.84629 0 1224500 -197.84629 -197.84629 -0.0042562466 -0.0020457873 0.0070416944 -0.017764647 -197.84629 0 1224600 -197.84629 -197.84629 -0.0032212013 -0.00092249853 -0.002553546 -0.0061875595 -197.84629 0 1224700 -197.84629 -197.84629 -0.0081220895 -0.003253063 -0.0083107792 -0.012802426 -197.84629 0 1224800 -197.84629 -197.84629 -0.0042658011 -0.0025391889 -0.0043757033 -0.005882511 -197.84629 0 1224900 -197.84629 -197.84629 -0.0050422202 -0.0032081733 -0.0057751812 -0.0061433062 -197.84629 0 1225000 -197.84629 -197.84629 -0.0037942386 -0.0051788329 -0.0018037189 -0.0044001639 -197.84629 0 1225020 -197.84629 -197.84629 0.0021560101 0.0028264963 0.0017646533 0.0018768807 -197.84629 0 Loop time of 42.0473 on 1 procs for 1487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.843383823 -197.84629061 -197.84629061 Force two-norm initial, final = 0.642968 1.70283e-05 Force max component initial, final = 0.592674 1.1532e-05 Final line search alpha, max atom move = 1 1.1532e-05 Iterations, force evaluations = 1487 2974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.051 | 39.051 | 39.051 | 0.0 | 92.87 Neigh | 0.81507 | 0.81507 | 0.81507 | 0.0 | 1.94 Comm | 0.38899 | 0.38899 | 0.38899 | 0.0 | 0.93 Output | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.00 Modify | 0.035611 | 0.035611 | 0.035611 | 0.0 | 0.08 Other | | 1.756 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 148 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 : 1225020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225020 -197.77316 -197.77316 24.377378 -53.632578 -11.891062 138.65577 -197.77316 0 1225100 -197.77568 -197.77568 -4.5938409 -6.0259413 1.605029 -9.3606105 -197.77568 0 1225200 -197.77575 -197.77575 -0.0023424353 -0.38657603 -0.46293743 0.84248616 -197.77575 0 1225300 -197.77576 -197.77576 -0.15173344 -0.11072572 -0.093497215 -0.25097739 -197.77576 0 1225400 -197.77576 -197.77576 -0.054486703 -0.23918577 -0.0016069657 0.077332632 -197.77576 0 1225500 -197.77576 -197.77576 -0.044537529 0.037723862 0.038922857 -0.21025931 -197.77576 0 1225600 -197.77576 -197.77576 0.0064452963 0.0058266411 0.0071558164 0.0063534316 -197.77576 0 1225700 -197.77576 -197.77576 0.011081158 0.017676055 0.010813066 0.0047543536 -197.77576 0 1225800 -197.77576 -197.77576 0.0066227812 0.010449812 0.0035395635 0.0058789679 -197.77576 0 1225900 -197.77576 -197.77576 -0.0040224575 0.0082464887 -0.01382443 -0.0064894312 -197.77576 0 1226000 -197.77576 -197.77576 0.0018674083 0.0058014109 0.0079369904 -0.0081361763 -197.77576 0 1226100 -197.77576 -197.77576 0.00050513679 0.00086698666 0.0025979834 -0.0019495597 -197.77576 0 1226200 -197.77576 -197.77576 5.2362037e-05 1.060292e-07 9.8288855e-05 5.8691226e-05 -197.77576 0 1226300 -197.77576 -197.77576 6.1007589e-05 4.3570925e-05 2.6228716e-05 0.00011322313 -197.77576 0 1226353 -197.77576 -197.77576 -6.8233111e-06 4.5730936e-06 -9.4387607e-06 -1.5604266e-05 -197.77576 0 Loop time of 38.3104 on 1 procs for 1333 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.773158035 -197.775758859 -197.775758859 Force two-norm initial, final = 0.617835 8.52109e-08 Force max component initial, final = 0.56555 6.36342e-08 Final line search alpha, max atom move = 1 6.36342e-08 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.046 | 34.046 | 34.046 | 0.0 | 88.87 Neigh | 1.5492 | 1.5492 | 1.5492 | 0.0 | 4.04 Comm | 0.71842 | 0.71842 | 0.71842 | 0.0 | 1.88 Output | 0.037187 | 0.037187 | 0.037187 | 0.0 | 0.10 Modify | 0.0028534 | 0.0028534 | 0.0028534 | 0.0 | 0.01 Other | | 1.957 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 212 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1226353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226353 -197.76169 -197.76169 5.3138983 -1.0143562 -10.508248 27.464299 -197.76169 0 1226400 -197.76178 -197.76178 0.48572854 -0.5859855 1.4266328 0.61653836 -197.76178 0 1226500 -197.76179 -197.76179 0.31787667 -0.01578014 -0.020839636 0.99024977 -197.76179 0 1226600 -197.76179 -197.76179 0.21551625 0.037800794 0.049287342 0.55946061 -197.76179 0 1226700 -197.76179 -197.76179 0.1701184 0.075522765 0.073911909 0.36092053 -197.76179 0 1226800 -197.76179 -197.76179 -0.023551755 -0.039808514 -0.016111058 -0.014735693 -197.76179 0 1226900 -197.76179 -197.76179 -0.0060869353 -0.0066882552 0.00042975142 -0.012002302 -197.76179 0 1226913 -197.76179 -197.76179 -0.0053080122 -0.00053027515 -0.0045075433 -0.010886218 -197.76179 0 Loop time of 15.8846 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 = -197.761692248 -197.761793661 -197.761793661 Force two-norm initial, final = 0.12187 4.87759e-05 Force max component initial, final = 0.112051 4.44128e-05 Final line search alpha, max atom move = 1 4.44128e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.424 | 14.424 | 14.424 | 0.0 | 90.80 Neigh | 0.47294 | 0.47294 | 0.47294 | 0.0 | 2.98 Comm | 0.34475 | 0.34475 | 0.34475 | 0.0 | 2.17 Output | 0.016591 | 0.016591 | 0.016591 | 0.0 | 0.10 Modify | 0.01746 | 0.01746 | 0.01746 | 0.0 | 0.11 Other | | 0.6089 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1226913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226913 -197.69461 -197.69461 22.353362 -51.638846 -10.504759 129.20369 -197.69461 0 1227000 -197.69676 -197.69676 2.3791787 0.35992079 4.3655321 2.4120832 -197.69676 0 1227100 -197.69679 -197.69679 -2.016666 -1.3740183 -0.77473209 -3.9012475 -197.69679 0 1227200 -197.6968 -197.6968 -0.33036559 -0.41078873 -0.48277329 -0.097534739 -197.6968 0 1227300 -197.6968 -197.6968 0.039042084 0.034104951 0.038481613 0.044539689 -197.6968 0 1227400 -197.6968 -197.6968 -0.0065044868 0.023620245 0.0041734049 -0.04730711 -197.6968 0 1227500 -197.69681 -197.69681 -0.0024595375 0.013313343 0.013232335 -0.033924291 -197.69681 0 1227600 -197.69681 -197.69681 0.0083579958 0.0084932768 0.0016704364 0.014910274 -197.69681 0 1227700 -197.69681 -197.69681 0.0033583096 -0.00040079942 -0.0047905907 0.015266319 -197.69681 0 1227800 -197.69681 -197.69681 -0.00029328719 -0.00048750912 -0.00044530178 5.2949327e-05 -197.69681 0 1227861 -197.69681 -197.69681 8.9371717e-06 3.0779489e-05 -1.3234862e-05 9.2668885e-06 -197.69681 0 Loop time of 28.0642 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.694614139 -197.696805029 -197.696805029 Force two-norm initial, final = 0.577976 1.9875e-07 Force max component initial, final = 0.527164 1.25643e-07 Final line search alpha, max atom move = 1 1.25643e-07 Iterations, force evaluations = 948 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.557 | 24.557 | 24.557 | 0.0 | 87.50 Neigh | 1.8973 | 1.8973 | 1.8973 | 0.0 | 6.76 Comm | 0.58755 | 0.58755 | 0.58755 | 0.0 | 2.09 Output | 0.016649 | 0.016649 | 0.016649 | 0.0 | 0.06 Modify | 0.01846 | 0.01846 | 0.01846 | 0.0 | 0.07 Other | | 0.9871 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 256 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227861 -197.63875 -197.63875 20.1955 -45.160713 -8.1010114 113.84822 -197.63875 0 1227900 -197.64027 -197.64027 2.1592884 -1.1675068 5.9397426 1.7056294 -197.64027 0 1228000 -197.64037 -197.64037 -1.9541445 -1.5581018 -1.9394905 -2.3648412 -197.64037 0 1228100 -197.6404 -197.6404 0.92769365 1.1837332 1.1186216 0.48072623 -197.6404 0 1228200 -197.6404 -197.6404 0.16233041 0.20428599 0.17360547 0.10909975 -197.6404 0 1228300 -197.6404 -197.6404 -0.1038777 -0.059287514 -0.10375573 -0.14858985 -197.6404 0 1228400 -197.6404 -197.6404 0.0030920253 -0.016607287 -0.0076896149 0.033572978 -197.6404 0 1228500 -197.6404 -197.6404 0.0047890186 0.1087916 -0.037477021 -0.056947522 -197.6404 0 1228600 -197.6404 -197.6404 -0.0095791203 -0.0080794452 -0.010318762 -0.010339154 -197.6404 0 1228700 -197.6404 -197.6404 -0.00319764 -0.0076521324 0.017531129 -0.019471917 -197.6404 0 1228800 -197.6404 -197.6404 0.011588332 0.011554116 0.019528589 0.0036822895 -197.6404 0 1228900 -197.6404 -197.6404 0.00079312421 -0.0022143589 0.0031770957 0.0014166358 -197.6404 0 1228947 -197.6404 -197.6404 4.734562e-05 1.1691102e-05 4.3211241e-05 8.7134519e-05 -197.6404 0 Loop time of 32.2573 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.638751054 -197.6404046 -197.6404046 Force two-norm initial, final = 0.508332 2.32043e-06 Force max component initial, final = 0.464624 4.75412e-07 Final line search alpha, max atom move = 0.5 2.37706e-07 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.219 | 28.219 | 28.219 | 0.0 | 87.48 Neigh | 2.3616 | 2.3616 | 2.3616 | 0.0 | 7.32 Comm | 0.45543 | 0.45543 | 0.45543 | 0.0 | 1.41 Output | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.00 Modify | 0.034931 | 0.034931 | 0.034931 | 0.0 | 0.11 Other | | 1.186 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 292 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228947 -197.59297 -197.59297 15.884205 -39.419769 -6.4652255 93.53761 -197.59297 0 1229000 -197.59399 -197.59399 -2.2895215 -5.8589666 -6.0051226 4.9955248 -197.59399 0 1229100 -197.59405 -197.59405 1.4368975 2.4759889 2.6717558 -0.83705228 -197.59405 0 1229200 -197.59407 -197.59407 1.8110855 2.6989021 2.7508728 -0.016518425 -197.59407 0 1229300 -197.59408 -197.59408 -0.13537994 -0.073689368 -0.081516278 -0.25093418 -197.59408 0 1229400 -197.59408 -197.59408 0.35142049 0.061217107 0.07174814 0.92129624 -197.59408 0 1229500 -197.59408 -197.59408 0.19533199 0.048781774 0.056834834 0.48037935 -197.59408 0 1229600 -197.59408 -197.59408 0.12815992 0.054641235 0.059064219 0.27077431 -197.59408 0 1229700 -197.59408 -197.59408 -0.00082334603 -0.025170811 -0.023766504 0.046467277 -197.59408 0 1229800 -197.59408 -197.59408 -0.013325642 -0.014170686 -0.014146323 -0.011659918 -197.59408 0 1229900 -197.59408 -197.59408 0.013201003 0.013131818 0.022474926 0.0039962653 -197.59408 0 1230000 -197.59408 -197.59408 0.0025385927 -0.00092303749 0.00029873452 0.0082400809 -197.59408 0 1230100 -197.59408 -197.59408 -9.0203656e-05 -0.00049893086 -0.00040541105 0.00063373094 -197.59408 0 1230200 -197.59408 -197.59408 0.00080043422 0.0013309581 0.0010583893 1.1955201e-05 -197.59408 0 1230300 -197.59408 -197.59408 -0.00013794211 -0.00012778173 -0.00011221124 -0.00017383336 -197.59408 0 1230364 -197.59408 -197.59408 -2.1566428e-05 -3.2064625e-05 -1.3442744e-05 -1.9191916e-05 -197.59408 0 Loop time of 43.3676 on 1 procs for 1417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.592972739 -197.594079982 -197.594079982 Force two-norm initial, final = 0.421157 6.72303e-07 Force max component initial, final = 0.38182 1.73705e-07 Final line search alpha, max atom move = 1 1.73705e-07 Iterations, force evaluations = 1417 2833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.6 | 36.6 | 36.6 | 0.0 | 84.39 Neigh | 4.2431 | 4.2431 | 4.2431 | 0.0 | 9.78 Comm | 0.8702 | 0.8702 | 0.8702 | 0.0 | 2.01 Output | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.00 Modify | 0.035633 | 0.035633 | 0.035633 | 0.0 | 0.08 Other | | 1.619 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 569 Dangerous builds = 505 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1230364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230364 -197.55827 -197.55827 13.655987 -28.598987 -1.9370733 71.504022 -197.55827 0 1230400 -197.55883 -197.55883 -2.2778681 -3.2802125 0.83095485 -4.3843466 -197.55883 0 1230500 -197.55889 -197.55889 0.069024893 2.748251 0.21124668 -2.752423 -197.55889 0 1230600 -197.5589 -197.5589 1.1016344 0.20503877 -0.086360249 3.1862246 -197.5589 0 1230700 -197.55891 -197.55891 -0.61438045 -0.62446765 -0.25107051 -0.9676032 -197.55891 0 1230800 -197.55891 -197.55891 0.25131953 0.32937541 0.43431612 -0.0097329242 -197.55891 0 1230900 -197.55891 -197.55891 -0.020869622 -0.0054084397 -0.0067598488 -0.050440576 -197.55891 0 1231000 -197.55891 -197.55891 0.031752095 0.035525813 0.034373521 0.02535695 -197.55891 0 1231100 -197.55891 -197.55891 -0.014518043 -0.0096584948 -0.029756314 -0.0041393197 -197.55891 0 1231200 -197.55891 -197.55891 0.011223533 -0.0014338646 0.0052702886 0.029834176 -197.55891 0 1231300 -197.55891 -197.55891 -0.0032253157 -0.0059613705 -0.0048824183 0.0011678418 -197.55891 0 1231400 -197.55891 -197.55891 -0.0054543727 0.0017985064 -0.0019423308 -0.016219294 -197.55891 0 1231500 -197.55891 -197.55891 0.00072909959 -0.000264485 0.0013625958 0.0010891879 -197.55891 0 1231600 -197.55891 -197.55891 -3.5579997e-06 -2.7761645e-05 3.9770926e-05 -2.268328e-05 -197.55891 0 1231645 -197.55891 -197.55891 8.210423e-07 1.6148876e-06 8.8148069e-07 -3.3241419e-08 -197.55891 0 Loop time of 38.4879 on 1 procs for 1281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.558267307 -197.558910333 -197.558910333 Force two-norm initial, final = 0.319087 7.62077e-09 Force max component initial, final = 0.291931 6.59491e-09 Final line search alpha, max atom move = 1 6.59491e-09 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.546 | 33.546 | 33.546 | 0.0 | 87.16 Neigh | 2.6912 | 2.6912 | 2.6912 | 0.0 | 6.99 Comm | 0.62346 | 0.62346 | 0.62346 | 0.0 | 1.62 Output | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.00 Modify | 0.019117 | 0.019117 | 0.019117 | 0.0 | 0.05 Other | | 1.608 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 366 Dangerous builds = 301 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231645 -197.53536 -197.53536 8.8279327 -19.351505 -1.9552885 47.790591 -197.53536 0 1231700 -197.53563 -197.53563 -3.7237103 -4.2344432 -2.5123223 -4.4243655 -197.53563 0 1231800 -197.53564 -197.53564 0.92680037 0.80288255 0.53769084 1.4398277 -197.53564 0 1231900 -197.53564 -197.53564 0.014932883 0.042694832 0.041140526 -0.039036709 -197.53564 0 1232000 -197.53564 -197.53564 -0.071057212 -0.03916549 -0.043576536 -0.13042961 -197.53564 0 1232100 -197.53564 -197.53564 0.082422966 0.15493821 0.067797543 0.024533147 -197.53564 0 1232200 -197.53564 -197.53564 -0.0026046704 -0.00025455441 -0.0016174873 -0.0059419694 -197.53564 0 1232300 -197.53564 -197.53564 -0.00011375853 -0.00010462479 -0.0002084588 -2.8191986e-05 -197.53564 0 1232400 -197.53564 -197.53564 7.3631802e-07 8.0494605e-07 8.2858956e-07 5.7541845e-07 -197.53564 0 1232500 -197.53564 -197.53564 6.3002985e-07 9.971213e-07 9.6465041e-07 -7.168215e-08 -197.53564 0 1232528 -197.53564 -197.53564 5.7136716e-10 7.8718218e-09 1.3318396e-09 -7.4895599e-09 -197.53564 0 Loop time of 25.0095 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.535357318 -197.535644095 -197.535644095 Force two-norm initial, final = 0.213697 1.60452e-10 Force max component initial, final = 0.195145 3.49425e-11 Final line search alpha, max atom move = 1 3.49425e-11 Iterations, force evaluations = 883 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.76 | 22.76 | 22.76 | 0.0 | 91.01 Neigh | 0.61842 | 0.61842 | 0.61842 | 0.0 | 2.47 Comm | 0.50455 | 0.50455 | 0.50455 | 0.0 | 2.02 Output | 0.020796 | 0.020796 | 0.020796 | 0.0 | 0.08 Modify | 0.0019195 | 0.0019195 | 0.0019195 | 0.0 | 0.01 Other | | 1.103 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1232528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232528 -197.52451 -197.52451 3.4471418 -10.458307 -0.87541594 21.675148 -197.52451 0 1232600 -197.52458 -197.52458 -0.10942592 -0.22051237 -0.21285042 0.10508503 -197.52458 0 1232700 -197.52458 -197.52458 -0.25493913 -0.143031 -0.090422024 -0.53136436 -197.52458 0 1232800 -197.52458 -197.52458 0.076008771 -0.058413019 0.01199718 0.27444215 -197.52458 0 1232900 -197.52458 -197.52458 -0.014417754 -0.12011382 0.15731743 -0.080456876 -197.52458 0 1233000 -197.52458 -197.52458 -0.035698471 -0.018364099 -0.058781816 -0.0299495 -197.52458 0 1233100 -197.52458 -197.52458 -0.034760581 -0.056306278 -0.031053922 -0.016921544 -197.52458 0 1233200 -197.52458 -197.52458 -0.0010038826 0.0029944101 -0.0036865328 -0.0023195251 -197.52458 0 1233272 -197.52458 -197.52458 -0.0016838329 -0.002155415 -0.0018962038 -0.00099987993 -197.52458 0 Loop time of 19.6562 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.524509159 -197.524578452 -197.524578452 Force two-norm initial, final = 0.0998675 1.29341e-05 Force max component initial, final = 0.0885158 8.80293e-06 Final line search alpha, max atom move = 1 8.80293e-06 Iterations, force evaluations = 744 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.001 | 18.001 | 18.001 | 0.0 | 91.58 Neigh | 0.46297 | 0.46297 | 0.46297 | 0.0 | 2.36 Comm | 0.3708 | 0.3708 | 0.3708 | 0.0 | 1.89 Output | 0.00031209 | 0.00031209 | 0.00031209 | 0.0 | 0.00 Modify | 0.0016019 | 0.0016019 | 0.0016019 | 0.0 | 0.01 Other | | 0.8193 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1233272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233272 -197.52599 -197.52599 -2.0520873 -0.43016604 -1.4617309 -4.2643649 -197.52599 0 1233300 -197.52599 -197.52599 0.015581238 0.29972982 -0.47000706 0.21702096 -197.52599 0 1233400 -197.52599 -197.52599 0.41623535 0.57583928 0.28353921 0.38932758 -197.52599 0 1233500 -197.52599 -197.52599 0.23352001 0.17578188 0.28175511 0.24302303 -197.52599 0 1233600 -197.52599 -197.52599 -0.040296409 -0.041382942 -0.010578654 -0.06892763 -197.52599 0 1233700 -197.52599 -197.52599 -0.0080436643 -0.02447722 0.017543374 -0.017197146 -197.52599 0 1233800 -197.52599 -197.52599 -0.029706415 -0.023239965 -0.00081635034 -0.065062931 -197.52599 0 1233900 -197.52599 -197.52599 0.0035362482 0.0026127203 -0.0025692961 0.01056532 -197.52599 0 1234000 -197.52599 -197.52599 0.0082356014 0.0093552597 0.0087894242 0.0065621204 -197.52599 0 1234100 -197.52599 -197.52599 -2.7271716e-07 -2.3244527e-07 -2.5443734e-07 -3.3126886e-07 -197.52599 0 1234200 -197.52599 -197.52599 -4.8231336e-09 -4.4423884e-09 -5.9421368e-09 -4.0848754e-09 -197.52599 0 1234300 -197.52599 -197.52599 4.0219651e-10 7.7908221e-11 5.6382158e-10 5.6485972e-10 -197.52599 0 1234325 -197.52599 -197.52599 3.1271052e-10 2.2612382e-10 2.2011408e-10 4.9189365e-10 -197.52599 0 Loop time of 25.7427 on 1 procs for 1053 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.525985662 -197.525993973 -197.525993973 Force two-norm initial, final = 0.0193607 3.01046e-12 Force max component initial, final = 0.0174154 2.00885e-12 Final line search alpha, max atom move = 1 2.00885e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.237 | 24.237 | 24.237 | 0.0 | 94.15 Neigh | 0.10565 | 0.10565 | 0.10565 | 0.0 | 0.41 Comm | 0.30747 | 0.30747 | 0.30747 | 0.0 | 1.19 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.002212 | 0.002212 | 0.002212 | 0.0 | 0.01 Other | | 1.09 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234325 -197.53969 -197.53969 -5.1448482 12.018747 0.48991764 -27.943209 -197.53969 0 1234400 -197.53979 -197.53979 -0.2762871 1.0736835 -0.31192112 -1.5906236 -197.53979 0 1234500 -197.53979 -197.53979 0.26986725 0.4094688 0.28336814 0.11676481 -197.53979 0 1234600 -197.53979 -197.53979 -0.018881166 -0.068512581 -0.040681315 0.052550399 -197.53979 0 1234700 -197.53979 -197.53979 0.061931768 -0.097635204 0.048839208 0.2345913 -197.53979 0 1234800 -197.53979 -197.53979 -0.039647656 -0.094021608 -0.079051045 0.054129687 -197.53979 0 1234900 -197.53979 -197.53979 0.011439373 0.0059589456 -0.0067360827 0.035095256 -197.53979 0 1235000 -197.53979 -197.53979 -0.00083602913 -0.0037265572 -0.00061112593 0.0018295957 -197.53979 0 1235100 -197.53979 -197.53979 0.0023028587 -0.00018401126 -0.0031661457 0.010258733 -197.53979 0 1235200 -197.53979 -197.53979 0.00117767 -1.2100509e-06 0.00088910015 0.00264512 -197.53979 0 1235300 -197.53979 -197.53979 5.7887182e-05 0.0098048612 -0.0034714161 -0.0061597836 -197.53979 0 1235400 -197.53979 -197.53979 -4.1883616e-05 -0.00080532265 0.00069055695 -1.0885147e-05 -197.53979 0 1235500 -197.53979 -197.53979 6.7488458e-05 -4.1720055e-05 -0.00026098593 0.00050517136 -197.53979 0 1235600 -197.53979 -197.53979 -7.002669e-06 -3.2915342e-06 -5.0971001e-06 -1.2619373e-05 -197.53979 0 1235685 -197.53979 -197.53979 1.5177973e-05 1.5774167e-05 1.2483904e-05 1.7275849e-05 -197.53979 0 Loop time of 33.3184 on 1 procs for 1360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.539688561 -197.539789725 -197.539789725 Force two-norm initial, final = 0.126009 1.08767e-07 Force max component initial, final = 0.114116 7.05539e-08 Final line search alpha, max atom move = 1 7.05539e-08 Iterations, force evaluations = 1360 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.953 | 30.953 | 30.953 | 0.0 | 92.90 Neigh | 0.46354 | 0.46354 | 0.46354 | 0.0 | 1.39 Comm | 0.57413 | 0.57413 | 0.57413 | 0.0 | 1.72 Output | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.00 Modify | 0.0028718 | 0.0028718 | 0.0028718 | 0.0 | 0.01 Other | | 1.324 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 1235685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235685 -197.56534 -197.56534 -7.2858591 23.055711 4.8036809 -49.716969 -197.56534 0 1235700 -197.56559 -197.56559 3.72419 4.0406726 2.6579697 4.4739276 -197.56559 0 1235800 -197.56566 -197.56566 2.2166944 3.4845549 3.4965489 -0.33102054 -197.56566 0 1235900 -197.56567 -197.56567 1.3698494 1.7955778 1.9504533 0.36351713 -197.56567 0 1236000 -197.56567 -197.56567 0.87386662 0.90921728 0.77418383 0.93819874 -197.56567 0 1236100 -197.56567 -197.56567 0.17407637 0.29441656 0.47734652 -0.24953397 -197.56567 0 1236200 -197.56567 -197.56567 -0.16197543 -0.069374045 -0.056924846 -0.35962741 -197.56567 0 1236300 -197.56568 -197.56568 -0.021570892 0.033266019 0.03596542 -0.13394411 -197.56568 0 1236400 -197.56568 -197.56568 0.08563565 0.10130161 0.052078577 0.10352676 -197.56568 0 1236500 -197.56568 -197.56568 -0.0016999039 0.003845491 0.011825805 -0.020771008 -197.56568 0 1236600 -197.56568 -197.56568 0.00023959683 0.0044577073 0.0018508945 -0.0055898113 -197.56568 0 1236700 -197.56568 -197.56568 0.0015098966 0.0021408186 0.0013235368 0.0010653344 -197.56568 0 1236800 -197.56568 -197.56568 2.7013796e-05 4.2462053e-05 2.518847e-05 1.3390864e-05 -197.56568 0 1236900 -197.56568 -197.56568 1.151899e-05 1.6734047e-05 9.8013012e-06 8.0216226e-06 -197.56568 0 1236944 -197.56568 -197.56568 -3.0131616e-08 -6.3822729e-08 9.2515122e-09 -3.5823629e-08 -197.56568 0 Loop time of 33.068 on 1 procs for 1259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.565337484 -197.565675156 -197.565675156 Force two-norm initial, final = 0.227905 2.92748e-09 Force max component initial, final = 0.203025 8.05569e-10 Final line search alpha, max atom move = 0.5 4.02785e-10 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.83 | 28.83 | 28.83 | 0.0 | 87.18 Neigh | 2.435 | 2.435 | 2.435 | 0.0 | 7.36 Comm | 0.55511 | 0.55511 | 0.55511 | 0.0 | 1.68 Output | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.00 Modify | 0.0026827 | 0.0026827 | 0.0026827 | 0.0 | 0.01 Other | | 1.245 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 344 Dangerous builds = 287 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1236944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236944 -197.60251 -197.60251 -13.520795 28.91406 3.6999152 -73.176361 -197.60251 0 1237000 -197.60317 -197.60317 -4.3475479 -3.3192277 -4.0214028 -5.7020131 -197.60317 0 1237100 -197.60322 -197.60322 1.3410774 2.7552515 0.46798589 0.79999495 -197.60322 0 1237200 -197.60322 -197.60322 0.40860791 0.25968874 -0.45281983 1.4189548 -197.60322 0 1237300 -197.60323 -197.60323 0.11516638 0.16696591 0.068294784 0.11023845 -197.60323 0 1237400 -197.60323 -197.60323 -0.0035568993 -0.1016228 0.02350206 0.06745004 -197.60323 0 1237500 -197.60323 -197.60323 -0.0057588415 -0.0026085938 0.016581449 -0.03124938 -197.60323 0 1237600 -197.60323 -197.60323 0.0080306184 -0.017056841 0.014784508 0.026364189 -197.60323 0 1237700 -197.60323 -197.60323 -0.026756192 -0.062333483 -0.051716377 0.033781285 -197.60323 0 1237800 -197.60323 -197.60323 0.012270163 0.010673012 0.010302311 0.015835166 -197.60323 0 1237900 -197.60323 -197.60323 0.00065099486 0.0013081593 0.0017363119 -0.0010914867 -197.60323 0 1238000 -197.60323 -197.60323 -2.1480438e-05 -1.8249234e-05 -2.0237646e-05 -2.5954436e-05 -197.60323 0 1238100 -197.60323 -197.60323 5.5242471e-08 -1.1607013e-07 -1.0281478e-06 1.3099453e-06 -197.60323 0 1238200 -197.60323 -197.60323 3.7015668e-10 -2.1697977e-07 1.3024881e-07 8.7841426e-08 -197.60323 0 1238284 -197.60323 -197.60323 -2.1930498e-08 -4.0465489e-08 -1.9369066e-09 -2.3389098e-08 -197.60323 0 Loop time of 33.8859 on 1 procs for 1340 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.602511992 -197.603225509 -197.603225509 Force two-norm initial, final = 0.326365 1.94246e-10 Force max component initial, final = 0.298795 1.65183e-10 Final line search alpha, max atom move = 1 1.65183e-10 Iterations, force evaluations = 1340 2679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.787 | 30.787 | 30.787 | 0.0 | 90.85 Neigh | 1.1508 | 1.1508 | 1.1508 | 0.0 | 3.40 Comm | 0.44988 | 0.44988 | 0.44988 | 0.0 | 1.33 Output | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.00 Modify | 0.0027792 | 0.0027792 | 0.0027792 | 0.0 | 0.01 Other | | 1.495 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 172 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238284 -197.65049 -197.65049 -16.101468 37.646336 7.9941817 -93.944923 -197.65049 0 1238300 -197.65143 -197.65143 -4.2060287 -2.6474205 -7.2613012 -2.7093643 -197.65143 0 1238400 -197.65164 -197.65164 0.7191829 1.5912429 1.9501485 -1.3838427 -197.65164 0 1238500 -197.65167 -197.65167 0.34473761 2.1450348 -0.87029057 -0.24053139 -197.65167 0 1238600 -197.65167 -197.65167 0.34198889 0.61222806 0.27766584 0.13607278 -197.65167 0 1238700 -197.65167 -197.65167 -0.035700331 0.31892815 -0.27156076 -0.15446838 -197.65167 0 1238800 -197.65167 -197.65167 0.20280484 0.30170734 0.26935322 0.037353953 -197.65167 0 1238900 -197.65167 -197.65167 0.053511698 0.020215046 0.089109589 0.051210459 -197.65167 0 1239000 -197.65167 -197.65167 -0.019759999 -0.10281495 0.030001933 0.013533016 -197.65167 0 1239100 -197.65167 -197.65167 0.0021095317 -0.027722056 0.010141612 0.023909039 -197.65167 0 1239200 -197.65167 -197.65167 0.0020731358 -0.0029902912 0.0022724602 0.0069372384 -197.65167 0 1239300 -197.65167 -197.65167 -0.0010216905 -9.8721324e-05 -0.00097118062 -0.0019951694 -197.65167 0 1239341 -197.65167 -197.65167 -5.1213611e-06 1.6516489e-05 -2.7554465e-05 -4.3261068e-06 -197.65167 0 Loop time of 27.0679 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.650493684 -197.651671232 -197.651671232 Force two-norm initial, final = 0.420462 3.83748e-06 Force max component initial, final = 0.383537 9.51412e-07 Final line search alpha, max atom move = 0.5 4.75706e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.24 | 24.24 | 24.24 | 0.0 | 89.55 Neigh | 1.3372 | 1.3372 | 1.3372 | 0.0 | 4.94 Comm | 0.43961 | 0.43961 | 0.43961 | 0.0 | 1.62 Output | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.00 Modify | 0.0022888 | 0.0022888 | 0.0022888 | 0.0 | 0.01 Other | | 1.048 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 193 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1239341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239341 -197.70825 -197.70825 -19.768945 44.730673 7.810247 -111.84776 -197.70825 0 1239400 -197.70983 -197.70983 4.1146897 8.2157428 -3.3626176 7.4909439 -197.70983 0 1239500 -197.70992 -197.70992 1.3938032 0.087342695 2.7349212 1.3591458 -197.70992 0 1239600 -197.70995 -197.70995 1.6856252 1.3010466 1.6080435 2.1477855 -197.70995 0 1239700 -197.70996 -197.70996 0.15446347 0.004991179 1.2042166 -0.74581732 -197.70996 0 1239800 -197.70996 -197.70996 0.022649386 0.017498427 0.017909574 0.032540156 -197.70996 0 1239900 -197.70996 -197.70996 0.08223753 0.14629384 0.15569302 -0.055274271 -197.70996 0 1240000 -197.70996 -197.70996 -0.010634594 -0.13947185 0.057699528 0.049868537 -197.70996 0 1240100 -197.70996 -197.70996 -0.017039231 -0.06829176 0.041186457 -0.024012391 -197.70996 0 1240200 -197.70996 -197.70996 -0.003403741 -0.0079872814 -0.001857002 -0.00036693969 -197.70996 0 1240221 -197.70996 -197.70996 0.0015242954 0.0035902662 0.0025154278 -0.0015328078 -197.70996 0 Loop time of 23.5803 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.708254914 -197.709958198 -197.709958198 Force two-norm initial, final = 0.499909 4.18164e-05 Force max component initial, final = 0.45654 1.46484e-05 Final line search alpha, max atom move = 1 1.46484e-05 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.474 | 20.474 | 20.474 | 0.0 | 86.83 Neigh | 1.7956 | 1.7956 | 1.7956 | 0.0 | 7.61 Comm | 0.35893 | 0.35893 | 0.35893 | 0.0 | 1.52 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.014194 | 0.014194 | 0.014194 | 0.0 | 0.06 Other | | 0.9369 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 294 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240221 -197.77432 -197.77432 -22.31329 48.469683 10.496715 -125.90627 -197.77432 0 1240300 -197.77646 -197.77646 4.1242836 -2.5326289 3.9836028 10.921877 -197.77646 0 1240400 -197.77653 -197.77653 0.2296941 -0.22587128 0.062104512 0.85284907 -197.77653 0 1240500 -197.77653 -197.77653 -0.19448513 0.086497216 0.024283369 -0.69423598 -197.77653 0 1240600 -197.77654 -197.77654 0.48220903 0.5752825 0.52617034 0.34517425 -197.77654 0 1240700 -197.77654 -197.77654 0.2008105 0.093620206 0.095729193 0.41308209 -197.77654 0 1240800 -197.77654 -197.77654 0.15737973 0.095512668 0.1050546 0.27157192 -197.77654 0 1240900 -197.77654 -197.77654 0.17249422 0.10272727 0.10125885 0.31349654 -197.77654 0 1241000 -197.77654 -197.77654 0.019542553 0.094722735 -0.052502925 0.016407848 -197.77654 0 1241100 -197.77654 -197.77654 -0.0013963242 -0.015815268 0.0028386985 0.0087875973 -197.77654 0 1241200 -197.77654 -197.77654 -0.0070362377 -0.017398355 -0.00085359017 -0.0028567683 -197.77654 0 1241300 -197.77654 -197.77654 0.0011965294 -0.026197729 0.0019564586 0.027830858 -197.77654 0 1241400 -197.77654 -197.77654 0.00051634052 -0.0053869683 0.0032341658 0.0037018241 -197.77654 0 1241500 -197.77654 -197.77654 0.00023737151 -0.0008157557 -0.0026964072 0.0042242774 -197.77654 0 1241600 -197.77654 -197.77654 0.00019880261 0.00091679084 -0.00023331279 -8.7070226e-05 -197.77654 0 1241700 -197.77654 -197.77654 6.3989058e-06 -4.7165713e-05 -7.451455e-05 0.00014087698 -197.77654 0 1241724 -197.77654 -197.77654 1.601682e-06 6.7699073e-05 -5.4038914e-06 -5.7490136e-05 -197.77654 0 Loop time of 38.0097 on 1 procs for 1503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.77432129 -197.776536456 -197.776536456 Force two-norm initial, final = 0.560463 3.71036e-07 Force max component initial, final = 0.513808 2.76136e-07 Final line search alpha, max atom move = 1 2.76136e-07 Iterations, force evaluations = 1503 3006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.246 | 34.246 | 34.246 | 0.0 | 90.10 Neigh | 1.3419 | 1.3419 | 1.3419 | 0.0 | 3.53 Comm | 0.62648 | 0.62648 | 0.62648 | 0.0 | 1.65 Output | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.00 Modify | 0.019516 | 0.019516 | 0.019516 | 0.0 | 0.05 Other | | 1.775 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 182 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 : 1241724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241724 -197.84673 -197.84673 -24.885205 48.45435 12.65714 -135.76711 -197.84673 0 1241800 -197.8492 -197.8492 2.615041 9.0370683 3.9298447 -5.1217899 -197.8492 0 1241900 -197.84935 -197.84935 0.19612335 -2.2525479 2.0275795 0.8133385 -197.84935 0 1242000 -197.84937 -197.84937 -0.30790828 0.079929647 0.55978897 -1.5634435 -197.84937 0 1242100 -197.84938 -197.84938 0.010487927 -0.1588588 -0.05462751 0.24495009 -197.84938 0 1242200 -197.84938 -197.84938 0.16025308 0.12288582 0.12188785 0.23598557 -197.84938 0 1242300 -197.84938 -197.84938 0.14873368 0.079036364 0.079154868 0.28800981 -197.84938 0 1242400 -197.84938 -197.84938 0.1201636 0.075318874 0.075195346 0.20997657 -197.84938 0 1242500 -197.84938 -197.84938 0.031963716 0.04987813 0.039099529 0.0069134893 -197.84938 0 1242600 -197.84938 -197.84938 -0.052474387 -0.055917207 -0.083932977 -0.017572976 -197.84938 0 1242700 -197.84938 -197.84938 0.0013884699 0.0016664473 -0.00088067471 0.0033796371 -197.84938 0 1242800 -197.84938 -197.84938 0.0092338672 0.0028763145 0.0030853198 0.021739967 -197.84938 0 1242900 -197.84938 -197.84938 9.0698421e-08 7.0479578e-07 9.3097285e-08 -5.257978e-07 -197.84938 0 1243000 -197.84938 -197.84938 1.3324861e-09 8.2944629e-09 8.8905616e-09 -1.3187566e-08 -197.84938 0 1243100 -197.84938 -197.84938 2.9756578e-10 1.4410177e-09 1.236505e-09 -1.7848254e-09 -197.84938 0 1243150 -197.84938 -197.84938 -8.1190211e-10 -5.4331116e-10 -8.051449e-10 -1.0872503e-09 -197.84938 0 Loop time of 36.9031 on 1 procs for 1426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.846727672 -197.84938018 -197.84938018 Force two-norm initial, final = 0.599498 9.92711e-12 Force max component initial, final = 0.55391 4.43672e-12 Final line search alpha, max atom move = 1 4.43672e-12 Iterations, force evaluations = 1426 2851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.835 | 32.835 | 32.835 | 0.0 | 88.98 Neigh | 2.1645 | 2.1645 | 2.1645 | 0.0 | 5.87 Comm | 0.61159 | 0.61159 | 0.61159 | 0.0 | 1.66 Output | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.00 Modify | 0.0031841 | 0.0031841 | 0.0031841 | 0.0 | 0.01 Other | | 1.288 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 302 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1243150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243150 -197.92295 -197.92295 -24.537798 47.141344 18.165471 -138.92021 -197.92295 0 1243200 -197.92562 -197.92562 1.4293352 4.8890996 -2.2338597 1.6327657 -197.92562 0 1243300 -197.92581 -197.92581 -2.9182978 -5.239801 1.631043 -5.1461355 -197.92581 0 1243400 -197.92586 -197.92586 -1.9984024 -4.8767262 -1.2070332 0.088552184 -197.92586 0 1243500 -197.92587 -197.92587 -0.034480997 -0.41251955 -0.081585803 0.39066236 -197.92587 0 1243600 -197.92587 -197.92587 0.15421669 0.090700998 -0.012671808 0.38462087 -197.92587 0 1243700 -197.92587 -197.92587 0.10865673 0.04114316 0.047240569 0.23758645 -197.92587 0 1243800 -197.92587 -197.92587 0.10097366 0.04472002 0.05859818 0.19960278 -197.92587 0 1243900 -197.92587 -197.92587 0.082049928 -0.020236932 -0.022108894 0.28849561 -197.92587 0 1244000 -197.92587 -197.92587 0.0061298405 -0.0018001193 0.0071322836 0.013057357 -197.92587 0 1244100 -197.92587 -197.92587 -0.0088319603 -0.006792322 -0.0097706049 -0.009932954 -197.92587 0 1244200 -197.92587 -197.92587 -0.0033808121 -0.0079378226 0.0080214816 -0.010226095 -197.92587 0 1244276 -197.92587 -197.92587 1.0210555e-05 1.6701702e-05 1.2711857e-05 1.2181049e-06 -197.92587 0 Loop time of 29.489 on 1 procs for 1126 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.92295279 -197.925869038 -197.925869038 Force two-norm initial, final = 0.612623 2.77555e-07 Force max component initial, final = 0.566623 6.80858e-08 Final line search alpha, max atom move = 0.5 3.40429e-08 Iterations, force evaluations = 1126 2252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.827 | 25.827 | 25.827 | 0.0 | 87.58 Neigh | 1.8835 | 1.8835 | 1.8835 | 0.0 | 6.39 Comm | 0.5598 | 0.5598 | 0.5598 | 0.0 | 1.90 Output | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.00 Modify | 0.047279 | 0.047279 | 0.047279 | 0.0 | 0.16 Other | | 1.17 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 283 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1244276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244276 -197.99986 -197.99986 -25.956099 40.966506 21.808983 -140.64379 -197.99986 0 1244300 -198.00237 -198.00237 30.336971 22.533258 50.819539 17.658117 -198.00237 0 1244400 -198.00279 -198.00279 -4.0011454 -6.7545636 -7.9522718 2.7033992 -198.00279 0 1244500 -198.00284 -198.00284 -1.0249972 -1.0073839 -0.57535609 -1.4922517 -198.00284 0 1244600 -198.00286 -198.00286 0.3080527 0.20821831 0.4064166 0.3095232 -198.00286 0 1244700 -198.00286 -198.00286 -0.3596485 -0.56919903 -0.58628687 0.076540392 -198.00286 0 1244800 -198.00286 -198.00286 -0.11387532 -0.19405785 -0.047262852 -0.10030525 -198.00286 0 1244900 -198.00286 -198.00286 0.15116247 0.3197781 0.23552041 -0.1018111 -198.00286 0 1245000 -198.00286 -198.00286 0.2121813 0.42631922 -0.094525875 0.30475056 -198.00286 0 1245100 -198.00286 -198.00286 -0.051703063 -0.060966881 -0.11656212 0.022419813 -198.00286 0 1245200 -198.00286 -198.00286 -0.35725748 -0.27835983 -0.25037808 -0.54303453 -198.00286 0 1245300 -198.00286 -198.00286 0.05631442 0.12497457 0.13022044 -0.086251746 -198.00286 0 1245400 -198.00286 -198.00286 -0.0042936474 -0.0056248485 0.013935721 -0.021191814 -198.00286 0 1245500 -198.00286 -198.00286 0.0040921876 0.018310091 -0.0016459108 -0.0043876171 -198.00286 0 1245600 -198.00286 -198.00286 0.0066003157 -0.03869577 0.029099224 0.029397493 -198.00286 0 1245700 -198.00286 -198.00286 -8.5749995e-05 -9.5465114e-05 -9.1656209e-05 -7.0128663e-05 -198.00286 0 1245728 -198.00286 -198.00286 -6.0873428e-08 8.4461468e-06 -1.6421292e-05 7.7925252e-06 -198.00286 0 Loop time of 37.1561 on 1 procs for 1452 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.999861848 -198.002859384 -198.002859384 Force two-norm initial, final = 0.613654 1.04178e-06 Force max component initial, final = 0.573499 2.66114e-07 Final line search alpha, max atom move = 0.5 1.33057e-07 Iterations, force evaluations = 1452 2904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.654 | 33.654 | 33.654 | 0.0 | 90.57 Neigh | 1.6559 | 1.6559 | 1.6559 | 0.0 | 4.46 Comm | 0.53359 | 0.53359 | 0.53359 | 0.0 | 1.44 Output | 0.00075173 | 0.00075173 | 0.00075173 | 0.0 | 0.00 Modify | 0.003113 | 0.003113 | 0.003113 | 0.0 | 0.01 Other | | 1.309 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 268 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1245728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245728 -198.07395 -198.07395 -22.481604 32.708359 27.975355 -128.12853 -198.07395 0 1245800 -198.07652 -198.07652 0.062320638 -5.9866097 -11.170988 17.34456 -198.07652 0 1245900 -198.07665 -198.07665 0.84488372 0.093526904 -0.1878398 2.6289641 -198.07665 0 1246000 -198.07667 -198.07667 1.5700103 3.8809947 2.7469809 -1.9179448 -198.07667 0 1246100 -198.07668 -198.07668 -0.089394102 0.024657239 0.066711274 -0.35955082 -198.07668 0 1246200 -198.07669 -198.07669 0.44839755 1.0970597 0.16892092 0.07921205 -198.07669 0 1246300 -198.07669 -198.07669 0.17020881 0.11055729 0.069243141 0.33082601 -198.07669 0 1246400 -198.07669 -198.07669 0.06057852 0.025992139 -0.015575387 0.17131881 -198.07669 0 1246500 -198.07669 -198.07669 -0.02090687 0.033918803 -0.039610597 -0.057028816 -198.07669 0 1246600 -198.07669 -198.07669 0.11954017 -0.069729464 0.18415102 0.24419895 -198.07669 0 1246700 -198.07669 -198.07669 -0.0057387665 -0.033297027 0.024468359 -0.0083876311 -198.07669 0 1246800 -198.07669 -198.07669 -0.056810116 0.018267002 -0.064516848 -0.1241805 -198.07669 0 1246900 -198.07669 -198.07669 -0.021710087 -0.027064176 -0.053639503 0.015573419 -198.07669 0 1247000 -198.07669 -198.07669 -0.0056209435 0.00023354384 0.001596384 -0.018692758 -198.07669 0 1247080 -198.07669 -198.07669 -8.0515296e-05 -8.3981668e-05 -7.7915723e-05 -7.9648498e-05 -198.07669 0 Loop time of 34.6399 on 1 procs for 1352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.07394834 -198.076686258 -198.076686258 Force two-norm initial, final = 0.560688 2.03937e-06 Force max component initial, final = 0.522328 4.59978e-07 Final line search alpha, max atom move = 0.5 2.29989e-07 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.821 | 30.821 | 30.821 | 0.0 | 88.97 Neigh | 1.8361 | 1.8361 | 1.8361 | 0.0 | 5.30 Comm | 0.63019 | 0.63019 | 0.63019 | 0.0 | 1.82 Output | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.00 Modify | 0.0029418 | 0.0029418 | 0.0029418 | 0.0 | 0.01 Other | | 1.349 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 266 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247080 -198.1412 -198.1412 -19.607819 19.70514 35.303118 -113.83172 -198.1412 0 1247100 -198.14294 -198.14294 -4.1490154 2.632856 -8.8561551 -6.2237471 -198.14294 0 1247200 -198.14332 -198.14332 -3.2236675 -7.1325039 -2.9740666 0.435568 -198.14332 0 1247300 -198.14338 -198.14338 -3.2160441 -0.99822182 -4.0368002 -4.6131103 -198.14338 0 1247400 -198.1434 -198.1434 0.57224228 -0.25297035 2.6142456 -0.64454841 -198.1434 0 1247500 -198.14341 -198.14341 -0.50010533 -0.99509002 0.076510537 -0.58173652 -198.14341 0 1247600 -198.14341 -198.14341 0.25304621 0.34003598 0.17432404 0.2447786 -198.14341 0 1247700 -198.14341 -198.14341 0.095703119 0.18084571 0.19647696 -0.090213316 -198.14341 0 1247800 -198.14341 -198.14341 0.21913639 0.24520291 0.23602019 0.17618608 -198.14341 0 1247900 -198.14341 -198.14341 0.015219205 0.013638438 -0.031357848 0.063377026 -198.14341 0 1248000 -198.14341 -198.14341 -0.0044212272 -0.0062219039 -0.0058772657 -0.0011645119 -198.14341 0 1248100 -198.14341 -198.14341 0.0013405057 0.028061784 -0.0097993077 -0.014240959 -198.14341 0 1248200 -198.14341 -198.14341 -0.002044526 -0.0016476309 -0.0020588262 -0.0024271211 -198.14341 0 1248300 -198.14341 -198.14341 8.1572037e-06 7.3043628e-06 8.6574853e-06 8.509763e-06 -198.14341 0 1248314 -198.14341 -198.14341 4.412858e-06 9.4136163e-06 -2.1053291e-07 4.0354905e-06 -198.14341 0 Loop time of 32.3021 on 1 procs for 1234 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.141202149 -198.143412011 -198.143412011 Force two-norm initial, final = 0.501205 4.19529e-08 Force max component initial, final = 0.463997 3.83585e-08 Final line search alpha, max atom move = 1 3.83585e-08 Iterations, force evaluations = 1234 2468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.347 | 28.347 | 28.347 | 0.0 | 87.76 Neigh | 2.1973 | 2.1973 | 2.1973 | 0.0 | 6.80 Comm | 0.40428 | 0.40428 | 0.40428 | 0.0 | 1.25 Output | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.00 Modify | 0.0026865 | 0.0026865 | 0.0026865 | 0.0 | 0.01 Other | | 1.35 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 319 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248314 -198.19759 -198.19759 -16.5191 4.0966296 41.257313 -94.911242 -198.19759 0 1248400 -198.1991 -198.1991 0.74891126 0.30208732 0.86546716 1.0791793 -198.1991 0 1248500 -198.19915 -198.19915 0.71447915 1.4158371 -1.2680166 1.9956169 -198.19915 0 1248600 -198.19916 -198.19916 -0.34342662 -0.95707447 -0.23700222 0.16379683 -198.19916 0 1248700 -198.19916 -198.19916 -0.91077273 -0.60364723 -1.4289426 -0.6997284 -198.19916 0 1248800 -198.19916 -198.19916 0.23526019 0.12565141 0.091425229 0.48870394 -198.19916 0 1248900 -198.19916 -198.19916 0.30632594 0.17407144 0.14818069 0.59672569 -198.19916 0 1249000 -198.19916 -198.19916 0.25167063 0.17200641 0.12739352 0.45561196 -198.19916 0 1249100 -198.19916 -198.19916 -0.04092862 -0.064212665 -0.066823435 0.0082502389 -198.19916 0 1249200 -198.19916 -198.19916 0.0042621576 0.0041592552 0.010975668 -0.0023484503 -198.19916 0 1249300 -198.19916 -198.19916 0.0030325751 -0.00037993436 0.0071786482 0.0022990116 -198.19916 0 1249400 -198.19916 -198.19916 6.1696755e-05 -0.0012501929 -0.0034105762 0.0048458594 -198.19916 0 1249500 -198.19916 -198.19916 7.5836501e-07 -9.5879089e-06 5.9833552e-06 5.8796487e-06 -198.19916 0 1249600 -198.19916 -198.19916 -3.3600116e-07 -5.9102358e-06 7.5781098e-06 -2.6758775e-06 -198.19916 0 1249700 -198.19916 -198.19916 -1.3794432e-06 -2.5728891e-07 -7.4068506e-08 -3.8069721e-06 -198.19916 0 1249749 -198.19916 -198.19916 4.5720287e-09 8.6717769e-09 -7.7783097e-08 8.2827406e-08 -198.19916 0 Loop time of 36.1169 on 1 procs for 1435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.197591753 -198.199164249 -198.199164249 Force two-norm initial, final = 0.429298 1.59539e-09 Force max component initial, final = 0.386801 3.46755e-10 Final line search alpha, max atom move = 0.5 1.73377e-10 Iterations, force evaluations = 1435 2869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.928 | 32.928 | 32.928 | 0.0 | 91.17 Neigh | 1.2976 | 1.2976 | 1.2976 | 0.0 | 3.59 Comm | 0.58932 | 0.58932 | 0.58932 | 0.0 | 1.63 Output | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.00 Modify | 0.0031438 | 0.0031438 | 0.0031438 | 0.0 | 0.01 Other | | 1.298 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 190 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 : 1249749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249749 -198.24008 -198.24008 -12.818402 -13.071781 45.845977 -71.229402 -198.24008 0 1249800 -198.24096 -198.24096 1.2419556 3.6554238 3.1542154 -3.0837725 -198.24096 0 1249900 -198.241 -198.241 0.22864557 0.20772945 0.68019915 -0.20199188 -198.241 0 1250000 -198.241 -198.241 0.32861873 0.53496739 0.3493545 0.10153431 -198.241 0 1250100 -198.241 -198.241 0.054343495 0.066422865 0.063558898 0.033048723 -198.241 0 1250200 -198.241 -198.241 -0.011647432 -0.038217655 -0.025027318 0.028302677 -198.241 0 1250300 -198.241 -198.241 -0.024557237 -0.0097705929 -0.0027225789 -0.06117854 -198.241 0 1250385 -198.241 -198.241 0.013056362 0.01670336 0.018311072 0.0041546547 -198.241 0 Loop time of 16.1034 on 1 procs for 636 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.240080999 -198.241001679 -198.241001679 Force two-norm initial, final = 0.35424 0.000114751 Force max component initial, final = 0.290241 7.45851e-05 Final line search alpha, max atom move = 1 7.45851e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.521 | 14.521 | 14.521 | 0.0 | 90.17 Neigh | 0.5887 | 0.5887 | 0.5887 | 0.0 | 3.66 Comm | 0.28959 | 0.28959 | 0.28959 | 0.0 | 1.80 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.013544 | 0.013544 | 0.013544 | 0.0 | 0.08 Other | | 0.6901 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250385 -198.2669 -198.2669 -6.8389641 -28.367943 49.228394 -41.377343 -198.2669 0 1250400 -198.26722 -198.26722 5.8508258 8.0537377 9.856599 -0.35785944 -198.26722 0 1250500 -198.26729 -198.26729 0.046195987 -0.29654053 -0.12862948 0.56375797 -198.26729 0 1250600 -198.2673 -198.2673 0.4808793 0.75761471 0.41453357 0.27048962 -198.2673 0 1250700 -198.2673 -198.2673 0.37285307 0.56315917 0.66290337 -0.10750334 -198.2673 0 1250800 -198.2673 -198.2673 0.13124566 0.073100396 0.071579371 0.24905723 -198.2673 0 1250900 -198.2673 -198.2673 -0.063551351 0.0025714156 -0.028705136 -0.16452033 -198.2673 0 1251000 -198.2673 -198.2673 -0.14270267 -0.082797309 -0.062790871 -0.28251983 -198.2673 0 1251100 -198.2673 -198.2673 0.043461052 -0.011204306 -0.012683159 0.15427062 -198.2673 0 1251200 -198.2673 -198.2673 0.27395027 0.10319473 0.10994241 0.60871367 -198.2673 0 1251300 -198.2673 -198.2673 0.28330485 0.09611966 0.099168569 0.65462633 -198.2673 0 1251400 -198.2673 -198.2673 0.38560314 0.11783618 0.12452269 0.91445057 -198.2673 0 1251500 -198.2673 -198.2673 -0.086742314 -0.14178477 -0.14483309 0.026390912 -198.2673 0 1251600 -198.2673 -198.2673 -0.052347029 -0.10055242 -0.0967651 0.040276435 -198.2673 0 1251700 -198.2673 -198.2673 -0.080856631 -0.1592134 -0.16345585 0.080099355 -198.2673 0 1251800 -198.2673 -198.2673 -0.017181293 -0.015919897 -0.015854137 -0.019769845 -198.2673 0 1251861 -198.2673 -198.2673 0.0030918113 0.0025112821 0.0039673448 0.0027968071 -198.2673 0 Loop time of 36.5192 on 1 procs for 1476 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.266903872 -198.267304345 -198.267304345 Force two-norm initial, final = 0.288822 4.89765e-05 Force max component initial, final = 0.200568 1.6156e-05 Final line search alpha, max atom move = 1 1.6156e-05 Iterations, force evaluations = 1476 2952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.507 | 33.507 | 33.507 | 0.0 | 91.75 Neigh | 0.67546 | 0.67546 | 0.67546 | 0.0 | 1.85 Comm | 0.59173 | 0.59173 | 0.59173 | 0.0 | 1.62 Output | 0.00069499 | 0.00069499 | 0.00069499 | 0.0 | 0.00 Modify | 0.0032055 | 0.0032055 | 0.0032055 | 0.0 | 0.01 Other | | 1.742 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 96 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251861 -198.27804 -198.27804 -3.7026402 -44.070702 53.109328 -20.146546 -198.27804 0 1251900 -198.27817 -198.27817 -1.6268657 -0.70817398 -0.56887431 -3.6035488 -198.27817 0 1252000 -198.27817 -198.27817 -0.74436768 -1.0761924 -0.66433464 -0.49257603 -198.27817 0 1252100 -198.27817 -198.27817 -0.24917864 -0.4363455 -0.45262098 0.14143054 -198.27817 0 1252200 -198.27817 -198.27817 -0.17638172 -0.32470888 -0.3080376 0.10360131 -198.27817 0 1252300 -198.27817 -198.27817 0.067949327 -0.01569543 -0.010889203 0.23043261 -198.27817 0 1252400 -198.27817 -198.27817 9.3271458e-05 0.0074659991 -0.017414481 0.010228296 -198.27817 0 1252446 -198.27817 -198.27817 -0.0036803557 -0.011483213 -0.0093321151 0.0097742605 -198.27817 0 Loop time of 14.3478 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.278043032 -198.27817399 -198.27817399 Force two-norm initial, final = 0.293328 7.70845e-05 Force max component initial, final = 0.216344 4.67888e-05 Final line search alpha, max atom move = 1 4.67888e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.146 | 13.146 | 13.146 | 0.0 | 91.62 Neigh | 0.30851 | 0.30851 | 0.30851 | 0.0 | 2.15 Comm | 0.26721 | 0.26721 | 0.26721 | 0.0 | 1.86 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.001265 | 0.001265 | 0.001265 | 0.0 | 0.01 Other | | 0.6247 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1252446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252446 -198.27525 -198.27525 0.17497646 -60.222327 54.733224 6.0140322 -198.27525 0 1252500 -198.27534 -198.27534 0.0096888294 0.034625041 -0.021514648 0.015956096 -198.27534 0 1252600 -198.27534 -198.27534 0.019779427 0.040781715 0.010072598 0.0084839678 -198.27534 0 1252700 -198.27534 -198.27534 3.4608609e-05 -0.0014708277 -0.0013156367 0.0028902903 -198.27534 0 1252800 -198.27534 -198.27534 -8.8635946e-06 -1.9234344e-05 1.4071589e-05 -2.1428029e-05 -198.27534 0 1252900 -198.27534 -198.27534 0.00019294471 -0.00033509623 0.00064162872 0.00027230165 -198.27534 0 1253000 -198.27534 -198.27534 0.00053529047 0.0008494057 0.00022136347 0.00053510226 -198.27534 0 1253100 -198.27534 -198.27534 0.00013424411 4.5196635e-05 0.00057621871 -0.00021868302 -198.27534 0 1253200 -198.27534 -198.27534 -0.00018900682 -0.00045363841 -0.00039426764 0.00028088559 -198.27534 0 1253300 -198.27534 -198.27534 -1.0899813e-09 -4.592914e-09 -3.0491754e-09 4.3721453e-09 -198.27534 0 1253398 -198.27534 -198.27534 -4.9014024e-09 -6.9002263e-09 4.6017402e-09 -1.2405721e-08 -198.27534 0 Loop time of 23.1247 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.275247555 -198.275341729 -198.275341729 Force two-norm initial, final = 0.332452 6.216e-11 Force max component initial, final = 0.24531 5.05324e-11 Final line search alpha, max atom move = 1 5.05324e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.883 | 21.883 | 21.883 | 0.0 | 94.63 Neigh | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.47 Comm | 0.23877 | 0.23877 | 0.23877 | 0.0 | 1.03 Output | 0.012614 | 0.012614 | 0.012614 | 0.0 | 0.05 Modify | 0.0019898 | 0.0019898 | 0.0019898 | 0.0 | 0.01 Other | | 0.8804 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1253398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253398 -198.26169 -198.26169 3.5596488 -65.069825 54.31451 21.434261 -198.26169 0 1253400 -198.26179 -198.26179 2.0053009 8.1306805 -1.4520185 -0.66275921 -198.26179 0 1253500 -198.26187 -198.26187 0.18263574 -1.0194909 0.36143612 1.205962 -198.26187 0 1253600 -198.26188 -198.26188 -0.090775956 -0.56433361 -0.30786693 0.59987268 -198.26188 0 1253700 -198.26188 -198.26188 -0.23193819 -0.18110433 -0.16576996 -0.34894026 -198.26188 0 1253800 -198.26188 -198.26188 -0.031178532 -0.10743009 0.031991759 -0.018097265 -198.26188 0 1253900 -198.26188 -198.26188 -0.002593635 0.0017756653 -0.0027060595 -0.0068505107 -198.26188 0 1254000 -198.26188 -198.26188 -0.0036083096 -0.0047822645 0.0036325441 -0.0096752084 -198.26188 0 1254100 -198.26188 -198.26188 -0.0004768045 -0.00015316501 -0.00045009041 -0.00082715808 -198.26188 0 1254176 -198.26188 -198.26188 -1.894489e-07 1.5955169e-05 -1.6069289e-05 -4.5422635e-07 -198.26188 0 Loop time of 19.1928 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.261688935 -198.261876427 -198.261876427 Force two-norm initial, final = 0.356694 2.4556e-07 Force max component initial, final = 0.265056 6.54358e-08 Final line search alpha, max atom move = 0.5 3.27179e-08 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.98 | 17.98 | 17.98 | 0.0 | 93.68 Neigh | 0.25824 | 0.25824 | 0.25824 | 0.0 | 1.35 Comm | 0.22865 | 0.22865 | 0.22865 | 0.0 | 1.19 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0017312 | 0.0017312 | 0.0017312 | 0.0 | 0.01 Other | | 0.724 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 38 Dangerous builds = 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 : 1254176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254176 -198.24096 -198.24096 7.175163 -68.598562 52.428094 37.695956 -198.24096 0 1254200 -198.24124 -198.24124 0.59820264 -0.64694692 0.16322019 2.2783346 -198.24124 0 1254300 -198.24127 -198.24127 0.4698411 -0.25671741 0.89873844 0.76750227 -198.24127 0 1254400 -198.24128 -198.24128 -0.6518739 -0.8514258 -0.3424412 -0.7617547 -198.24128 0 1254500 -198.24128 -198.24128 -0.015007055 0.0015349891 -0.012516853 -0.0340393 -198.24128 0 1254600 -198.24128 -198.24128 0.0042074378 0.0036096651 -0.004353178 0.013365826 -198.24128 0 1254700 -198.24128 -198.24128 -0.00017881253 -0.002618056 -0.005185119 0.0072667374 -198.24128 0 1254800 -198.24128 -198.24128 -0.00099102982 -0.0020813115 -0.0015361502 0.00064437224 -198.24128 0 1254861 -198.24128 -198.24128 -8.6222381e-05 -8.3955231e-05 -8.5922404e-05 -8.8789508e-05 -198.24128 0 Loop time of 17.3374 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.240956722 -198.241277218 -198.241277218 Force two-norm initial, final = 0.384963 2.30488e-06 Force max component initial, final = 0.279437 4.53931e-07 Final line search alpha, max atom move = 0.5 2.26966e-07 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.682 | 15.682 | 15.682 | 0.0 | 90.45 Neigh | 0.69296 | 0.69296 | 0.69296 | 0.0 | 4.00 Comm | 0.33699 | 0.33699 | 0.33699 | 0.0 | 1.94 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.01 Other | | 0.6238 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1254861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254861 -198.21684 -198.21684 6.8223113 -64.347774 44.848709 39.965999 -198.21684 0 1254900 -198.21718 -198.21718 1.2901694 6.0447205 -1.7338319 -0.44038033 -198.21718 0 1255000 -198.2172 -198.2172 -0.37718178 -0.22541088 -1.4335308 0.52739629 -198.2172 0 1255100 -198.21721 -198.21721 -0.024181571 0.091604592 0.11327015 -0.27741946 -198.21721 0 1255200 -198.21721 -198.21721 -0.080061386 -0.11476761 -0.13952185 0.014105299 -198.21721 0 1255300 -198.21721 -198.21721 -0.037871678 -0.010574941 -0.047168059 -0.055872033 -198.21721 0 1255400 -198.21721 -198.21721 -0.0039067715 -0.0081572659 -0.014787645 0.011224597 -198.21721 0 1255500 -198.21721 -198.21721 -0.018697256 -0.021026705 -0.020123679 -0.014941384 -198.21721 0 1255600 -198.21721 -198.21721 0.0099068228 0.005233121 0.012740612 0.011746735 -198.21721 0 1255700 -198.21721 -198.21721 0.022220811 0.025596375 0.018616376 0.022449681 -198.21721 0 1255800 -198.21721 -198.21721 0.019918317 0.032798252 0.011393355 0.015563345 -198.21721 0 1255900 -198.21721 -198.21721 0.0064616987 0.014235932 0.00059872023 0.0045504441 -198.21721 0 1256000 -198.21721 -198.21721 -0.0045225022 -0.0058771189 -0.0059891809 -0.0017012069 -198.21721 0 1256100 -198.21721 -198.21721 -0.00036019362 -0.00087065609 0.00011714491 -0.00032706967 -198.21721 0 1256200 -198.21721 -198.21721 -7.7819357e-05 0.0014974191 0.00080374512 -0.0025346223 -198.21721 0 1256242 -198.21721 -198.21721 -0.00021930653 -0.00084612628 -0.00025091378 0.00043912047 -198.21721 0 Loop time of 34.2316 on 1 procs for 1381 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.216839626 -198.217207761 -198.217207761 Force two-norm initial, final = 0.36033 4.08724e-06 Force max component initial, final = 0.262137 3.44846e-06 Final line search alpha, max atom move = 1 3.44846e-06 Iterations, force evaluations = 1381 2762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.822 | 31.822 | 31.822 | 0.0 | 92.96 Neigh | 0.6634 | 0.6634 | 0.6634 | 0.0 | 1.94 Comm | 0.39974 | 0.39974 | 0.39974 | 0.0 | 1.17 Output | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.00 Modify | 0.019403 | 0.019403 | 0.019403 | 0.0 | 0.06 Other | | 1.327 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1256242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256242 -198.19272 -198.19272 8.4059453 -55.516745 39.093755 41.640827 -198.19272 0 1256300 -198.19305 -198.19305 -1.5276248 -1.7218658 -3.4075549 0.54654631 -198.19305 0 1256400 -198.19307 -198.19307 -1.304466 -2.2026839 -1.1495757 -0.56113836 -198.19307 0 1256500 -198.19307 -198.19307 0.10263467 0.33066082 0.10134423 -0.12410105 -198.19307 0 1256600 -198.19307 -198.19307 0.072393141 0.05103196 0.057325433 0.10882203 -198.19307 0 1256700 -198.19307 -198.19307 0.055611641 0.23402605 0.14668229 -0.21387341 -198.19307 0 1256800 -198.19307 -198.19307 0.0027660411 -0.002331287 -0.042185922 0.052815333 -198.19307 0 1256900 -198.19307 -198.19307 -0.00089700215 4.8882206e-05 -0.00088261502 -0.0018572736 -198.19307 0 1257000 -198.19307 -198.19307 -0.0033363499 -0.00096728527 -0.002938289 -0.0061034754 -198.19307 0 1257100 -198.19307 -198.19307 -5.728033e-07 -1.5944984e-06 3.4088999e-06 -3.5328114e-06 -198.19307 0 1257200 -198.19307 -198.19307 2.2787977e-08 7.3836286e-09 3.9615178e-09 5.7018785e-08 -198.19307 0 1257300 -198.19307 -198.19307 -1.5393867e-08 -1.4549578e-08 4.0035141e-08 -7.1667165e-08 -198.19307 0 1257303 -198.19307 -198.19307 7.1623759e-09 8.804769e-09 6.4621048e-09 6.2202538e-09 -198.19307 0 Loop time of 26.9298 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19271994 -198.193070199 -198.193070199 Force two-norm initial, final = 0.32643 5.55468e-11 Force max component initial, final = 0.226178 3.5885e-11 Final line search alpha, max atom move = 1 3.5885e-11 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.234 | 24.234 | 24.234 | 0.0 | 89.99 Neigh | 1.1153 | 1.1153 | 1.1153 | 0.0 | 4.14 Comm | 0.4355 | 0.4355 | 0.4355 | 0.0 | 1.62 Output | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.00 Modify | 0.014493 | 0.014493 | 0.014493 | 0.0 | 0.05 Other | | 1.13 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 156 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257303 -198.17142 -198.17142 6.2578048 -47.98724 29.430514 37.330141 -198.17142 0 1257400 -198.17168 -198.17168 0.66714367 0.035097422 1.3827127 0.58362084 -198.17168 0 1257500 -198.17169 -198.17169 0.031585674 -0.21658322 -0.77829418 1.0896344 -198.17169 0 1257600 -198.17169 -198.17169 -0.15905119 -0.78054175 -0.11009534 0.41348352 -198.17169 0 1257700 -198.17169 -198.17169 -0.039778272 -0.02687302 -0.020170806 -0.072290988 -198.17169 0 1257800 -198.17169 -198.17169 -0.033528577 -0.048699815 -0.028776976 -0.023108941 -198.17169 0 1257900 -198.17169 -198.17169 0.026844224 0.029622043 0.063803577 -0.012892948 -198.17169 0 1258000 -198.17169 -198.17169 0.0058403307 0.016212087 0.0081757138 -0.0068668088 -198.17169 0 1258100 -198.17169 -198.17169 0.00075255902 0.0039511292 -0.0020993661 0.00040591392 -198.17169 0 1258200 -198.17169 -198.17169 0.0024783569 0.0021930652 0.0053397054 -9.7699826e-05 -198.17169 0 1258300 -198.17169 -198.17169 0.00023135052 0.00011898372 0.00023376882 0.00034129903 -198.17169 0 1258400 -198.17169 -198.17169 -8.2411827e-08 -1.2436779e-05 -7.7171398e-06 1.9906683e-05 -198.17169 0 1258420 -198.17169 -198.17169 -1.8801247e-09 -3.224343e-07 3.6791427e-07 -5.1120341e-08 -198.17169 0 Loop time of 28.0519 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171424543 -198.171688894 -198.171688894 Force two-norm initial, final = 0.276967 5.58139e-09 Force max component initial, final = 0.195517 1.56904e-09 Final line search alpha, max atom move = 0.5 7.84521e-10 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.881 | 25.881 | 25.881 | 0.0 | 92.26 Neigh | 0.64705 | 0.64705 | 0.64705 | 0.0 | 2.31 Comm | 0.35156 | 0.35156 | 0.35156 | 0.0 | 1.25 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.0029128 | 0.0029128 | 0.0029128 | 0.0 | 0.01 Other | | 1.169 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 1258420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258420 -198.15511 -198.15511 4.3794969 -35.120822 21.238308 27.021005 -198.15511 0 1258500 -198.15526 -198.15526 -0.15335139 1.4430436 1.2578957 -3.1609934 -198.15526 0 1258600 -198.15526 -198.15526 -0.7470294 0.22201012 -1.0628287 -1.4002696 -198.15526 0 1258700 -198.15527 -198.15527 -0.015693554 -0.02925942 -0.017260726 -0.00056051494 -198.15527 0 1258800 -198.15527 -198.15527 0.0022741174 -0.0080088315 0.017348017 -0.0025168333 -198.15527 0 1258900 -198.15527 -198.15527 0.0045230953 0.0046275281 -0.0054882741 0.014430032 -198.15527 0 1259000 -198.15527 -198.15527 0.0015859599 0.002530883 0.0035290913 -0.0013020947 -198.15527 0 1259100 -198.15527 -198.15527 0.00071145959 0.00083739941 -0.00015686471 0.0014538441 -198.15527 0 1259165 -198.15527 -198.15527 0.0005391457 0.00034795983 -1.6159366e-05 0.0012856366 -198.15527 0 Loop time of 18.6135 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 = -198.155114215 -198.15526569 -198.15526569 Force two-norm initial, final = 0.201649 8.23536e-06 Force max component initial, final = 0.143103 5.23811e-06 Final line search alpha, max atom move = 1 5.23811e-06 Iterations, force evaluations = 745 1489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.044 | 17.044 | 17.044 | 0.0 | 91.57 Neigh | 0.37297 | 0.37297 | 0.37297 | 0.0 | 2.00 Comm | 0.40431 | 0.40431 | 0.40431 | 0.0 | 2.17 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0019948 | 0.0019948 | 0.0019948 | 0.0 | 0.01 Other | | 0.7898 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1259165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259165 -198.14523 -198.14523 2.7850847 -20.609119 12.262042 16.702332 -198.14523 0 1259200 -198.14528 -198.14528 -0.63982053 -0.455521 -0.63080798 -0.83313259 -198.14528 0 1259300 -198.14529 -198.14529 0.5365243 -0.088292065 1.2610251 0.43683981 -198.14529 0 1259400 -198.14529 -198.14529 -0.0060289073 -0.0052390813 -0.0078378125 -0.0050098281 -198.14529 0 1259500 -198.14529 -198.14529 0.0084419538 0.095624633 -0.088522605 0.018223834 -198.14529 0 1259600 -198.14529 -198.14529 0.0032566285 0.0011532337 0.0056145977 0.0030020541 -198.14529 0 1259660 -198.14529 -198.14529 -7.5626349e-08 -4.508426e-06 4.9067357e-06 -6.2518874e-07 -198.14529 0 Loop time of 12.3372 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.145229994 -198.14528606 -198.14528606 Force two-norm initial, final = 0.119998 5.0947e-08 Force max component initial, final = 0.0839774 1.9993e-08 Final line search alpha, max atom move = 0.5 9.99648e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.469 | 11.469 | 11.469 | 0.0 | 92.96 Neigh | 0.20217 | 0.20217 | 0.20217 | 0.0 | 1.64 Comm | 0.11044 | 0.11044 | 0.11044 | 0.0 | 0.90 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.017602 | 0.017602 | 0.017602 | 0.0 | 0.14 Other | | 0.5381 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1259660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259660 -198.14267 -198.14267 1.3614694 -4.2097753 3.0870439 5.2071397 -198.14267 0 1259700 -198.14268 -198.14268 1.0492503 0.098359379 1.1181201 1.9312715 -198.14268 0 1259800 -198.14268 -198.14268 -0.0018266287 0.06634919 0.071400632 -0.14322971 -198.14268 0 1259900 -198.14268 -198.14268 -0.092763331 -0.10718773 -0.09829189 -0.072810375 -198.14268 0 1260000 -198.14268 -198.14268 -0.076340313 -0.088649288 -0.051601116 -0.088770535 -198.14268 0 1260100 -198.14268 -198.14268 0.0076837228 -0.0051282835 0.014432673 0.013746779 -198.14268 0 1260104 -198.14268 -198.14268 -0.0010754523 -0.0012530718 -0.0014987977 -0.00047448744 -198.14268 0 Loop time of 10.8726 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.142669578 -198.142675872 -198.142675872 Force two-norm initial, final = 0.0304518 1.07192e-05 Force max component initial, final = 0.0212184 6.1074e-06 Final line search alpha, max atom move = 1 6.1074e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.235 | 10.235 | 10.235 | 0.0 | 94.14 Neigh | 0.064743 | 0.064743 | 0.064743 | 0.0 | 0.60 Comm | 0.12385 | 0.12385 | 0.12385 | 0.0 | 1.14 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.001009 | 0.001009 | 0.001009 | 0.0 | 0.01 Other | | 0.4476 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 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 : 1260104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260104 -198.14781 -198.14781 -1.7852188 9.7687274 -6.5207876 -8.603596 -198.14781 0 1260200 -198.14782 -198.14782 0.15885756 0.32398608 0.29883237 -0.14624577 -198.14782 0 1260300 -198.14782 -198.14782 -0.42224571 -0.44268989 -0.50426783 -0.31977941 -198.14782 0 1260400 -198.14782 -198.14782 0.18689032 0.45040717 0.07539447 0.034869326 -198.14782 0 1260500 -198.14782 -198.14782 -0.00037646087 0.00033389554 0.00078078936 -0.0022440675 -198.14782 0 1260600 -198.14782 -198.14782 -3.2095187e-05 -2.7858394e-05 -2.2668589e-05 -4.5758577e-05 -198.14782 0 1260700 -198.14782 -198.14782 -4.1732789e-07 -2.3307616e-06 1.8637853e-06 -7.8500744e-07 -198.14782 0 1260800 -198.14782 -198.14782 -1.0528211e-07 -1.4271727e-07 -9.3028742e-08 -8.010033e-08 -198.14782 0 1260811 -198.14782 -198.14782 -1.6330092e-08 2.5587418e-07 -2.4147857e-07 -6.338589e-08 -198.14782 0 Loop time of 17.2967 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.147805704 -198.147821604 -198.147821604 Force two-norm initial, final = 0.0598232 1.74018e-09 Force max component initial, final = 0.0398068 1.0426e-09 Final line search alpha, max atom move = 1 1.0426e-09 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.319 | 16.319 | 16.319 | 0.0 | 94.34 Neigh | 0.053991 | 0.053991 | 0.053991 | 0.0 | 0.31 Comm | 0.24145 | 0.24145 | 0.24145 | 0.0 | 1.40 Output | 0.00035048 | 0.00035048 | 0.00035048 | 0.0 | 0.00 Modify | 0.0016544 | 0.0016544 | 0.0016544 | 0.0 | 0.01 Other | | 0.6807 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1260811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260811 -198.16013 -198.16013 -3.6720364 23.446687 -15.401753 -19.061043 -198.16013 0 1260900 -198.1602 -198.1602 -0.15508322 -0.27361208 -0.0042421266 -0.18739545 -198.1602 0 1261000 -198.16021 -198.16021 -0.054048957 -0.28087846 0.0089221858 0.1098094 -198.16021 0 1261100 -198.16021 -198.16021 -0.00071040295 -0.0018041523 -0.0034392556 0.0031121991 -198.16021 0 1261200 -198.16021 -198.16021 -0.0012458113 -0.001033377 -0.0014093584 -0.0012946984 -198.16021 0 1261300 -198.16021 -198.16021 -3.6243328e-06 -7.8458039e-05 1.767237e-05 4.9912671e-05 -198.16021 0 1261400 -198.16021 -198.16021 1.0923009e-06 2.1510297e-06 5.2940759e-07 5.9646552e-07 -198.16021 0 1261500 -198.16021 -198.16021 -3.1357071e-10 -8.6423525e-10 1.1222599e-09 -1.1987368e-09 -198.16021 0 1261600 -198.16021 -198.16021 5.4687536e-09 1.6245638e-09 1.1369153e-08 3.4125438e-09 -198.16021 0 1261679 -198.16021 -198.16021 -7.0883106e-11 4.9016215e-11 9.7913622e-11 -3.5957916e-10 -198.16021 0 Loop time of 21.3281 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.160128755 -198.160206534 -198.160206534 Force two-norm initial, final = 0.139287 4.0853e-12 Force max component initial, final = 0.0955419 1.46529e-12 Final line search alpha, max atom move = 1 1.46529e-12 Iterations, force evaluations = 868 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.052 | 20.052 | 20.052 | 0.0 | 94.01 Neigh | 0.20441 | 0.20441 | 0.20441 | 0.0 | 0.96 Comm | 0.25914 | 0.25914 | 0.25914 | 0.0 | 1.22 Output | 0.012607 | 0.012607 | 0.012607 | 0.0 | 0.06 Modify | 0.0020213 | 0.0020213 | 0.0020213 | 0.0 | 0.01 Other | | 0.7984 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1261679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261679 -198.17853 -198.17853 -7.4189501 35.979985 -24.885427 -33.351408 -198.17853 0 1261700 -198.17869 -198.17869 7.9358045 12.914798 6.8246418 4.0679732 -198.17869 0 1261800 -198.17872 -198.17872 0.30228186 -0.09164955 -0.43510755 1.4336027 -198.17872 0 1261900 -198.17872 -198.17872 0.053031196 0.084423135 0.046727799 0.027942654 -198.17872 0 1262000 -198.17872 -198.17872 -0.091825747 0.12236034 -0.24804349 -0.14979409 -198.17872 0 1262100 -198.17872 -198.17872 0.013500668 0.00088812731 0.015400548 0.024213329 -198.17872 0 1262200 -198.17872 -198.17872 0.00030987932 0.00034888713 0.00048826214 9.2488694e-05 -198.17872 0 1262300 -198.17872 -198.17872 2.2667979e-06 -4.9791106e-06 1.5414724e-05 -3.6352202e-06 -198.17872 0 1262400 -198.17872 -198.17872 3.0391821e-08 1.2087553e-06 -3.8707136e-06 2.7531338e-06 -198.17872 0 1262500 -198.17872 -198.17872 -6.3220315e-07 -7.4322186e-07 -6.4587321e-07 -5.0751437e-07 -198.17872 0 1262600 -198.17872 -198.17872 8.3395843e-10 5.1880013e-09 3.2491012e-08 -3.5177138e-08 -198.17872 0 1262700 -198.17872 -198.17872 -7.3882309e-09 -4.9792114e-08 -8.7799633e-08 1.1542705e-07 -198.17872 0 1262743 -198.17872 -198.17872 -2.8313025e-07 -3.332503e-07 -3.7218749e-07 -1.4395296e-07 -198.17872 0 Loop time of 26.9376 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.178528522 -198.178721515 -198.178721515 Force two-norm initial, final = 0.225669 2.12919e-09 Force max component initial, final = 0.146608 1.51667e-09 Final line search alpha, max atom move = 1 1.51667e-09 Iterations, force evaluations = 1064 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.586 | 24.586 | 24.586 | 0.0 | 91.27 Neigh | 0.89993 | 0.89993 | 0.89993 | 0.0 | 3.34 Comm | 0.42362 | 0.42362 | 0.42362 | 0.0 | 1.57 Output | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.00 Modify | 0.0024369 | 0.0024369 | 0.0024369 | 0.0 | 0.01 Other | | 1.025 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 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 : 1262743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262743 -198.20133 -198.20133 -7.529531 48.659228 -33.26949 -37.978331 -198.20133 0 1262800 -198.20161 -198.20161 0.046535362 -0.58221112 0.16343044 0.55838677 -198.20161 0 1262900 -198.20162 -198.20162 -0.89636566 -1.3798494 -1.0055869 -0.30366074 -198.20162 0 1263000 -198.20162 -198.20162 0.38067878 -0.085755526 0.12759793 1.1001939 -198.20162 0 1263100 -198.20163 -198.20163 -0.014612386 -0.013008815 -0.02504506 -0.0057832829 -198.20163 0 1263200 -198.20163 -198.20163 -8.8249013e-05 -0.0017419328 -0.0065466468 0.0080238326 -198.20163 0 1263300 -198.20163 -198.20163 0.00038244635 0.00045948547 0.00051284846 0.00017500511 -198.20163 0 1263400 -198.20163 -198.20163 -1.3817539e-05 -1.2667505e-05 -6.9532496e-06 -2.1831862e-05 -198.20163 0 1263416 -198.20163 -198.20163 6.6091223e-06 1.0178425e-05 9.5864253e-06 6.2516261e-08 -198.20163 0 Loop time of 16.9773 on 1 procs for 673 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.201332035 -198.20162541 -198.20162541 Force two-norm initial, final = 0.287501 1.5009e-07 Force max component initial, final = 0.19826 4.1457e-08 Final line search alpha, max atom move = 1 4.1457e-08 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.358 | 15.358 | 15.358 | 0.0 | 90.46 Neigh | 0.55982 | 0.55982 | 0.55982 | 0.0 | 3.30 Comm | 0.2938 | 0.2938 | 0.2938 | 0.0 | 1.73 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.001677 | 0.001677 | 0.001677 | 0.0 | 0.01 Other | | 0.7639 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 76 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263416 -198.22617 -198.22617 -8.3846513 57.625754 -40.113431 -42.666277 -198.22617 0 1263500 -198.22652 -198.22652 3.2236278 1.4773325 3.7799128 4.4136382 -198.22652 0 1263600 -198.22653 -198.22653 -0.086202167 0.060002182 -0.11182036 -0.20678832 -198.22653 0 1263700 -198.22653 -198.22653 0.19274694 0.23339206 0.12875194 0.21609681 -198.22653 0 1263800 -198.22653 -198.22653 -0.004897386 -0.0099870333 -0.0028027246 -0.0019024003 -198.22653 0 1263900 -198.22653 -198.22653 -0.0093855346 -0.01578086 -0.0064975103 -0.0058782339 -198.22653 0 1264000 -198.22653 -198.22653 -0.0015929977 0.0019669145 -0.0028878803 -0.0038580273 -198.22653 0 1264037 -198.22653 -198.22653 0.0016433226 0.0033484417 -0.0029478952 0.0045294214 -198.22653 0 Loop time of 15.7833 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.226170917 -198.226534746 -198.226534746 Force two-norm initial, final = 0.336533 3.42794e-05 Force max component initial, final = 0.234776 1.84553e-05 Final line search alpha, max atom move = 1 1.84553e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.517 | 14.517 | 14.517 | 0.0 | 91.98 Neigh | 0.41472 | 0.41472 | 0.41472 | 0.0 | 2.63 Comm | 0.24242 | 0.24242 | 0.24242 | 0.0 | 1.54 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0015337 | 0.0015337 | 0.0015337 | 0.0 | 0.01 Other | | 0.6071 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 1264037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264037 -198.24999 -198.24999 -8.216021 63.682612 -46.380179 -41.950496 -198.24999 0 1264100 -198.25033 -198.25033 -0.61058918 -1.1551262 1.3229229 -1.9995642 -198.25033 0 1264200 -198.25035 -198.25035 -0.33886663 1.7115861 -0.7444839 -1.9837021 -198.25035 0 1264300 -198.25035 -198.25035 -0.10238695 -0.92983231 -0.37827765 1.0009491 -198.25035 0 1264400 -198.25035 -198.25035 -0.17068351 -0.0056037092 -0.51708514 0.010638307 -198.25035 0 1264500 -198.25035 -198.25035 -0.014343861 -0.027755926 -0.030487595 0.015211937 -198.25035 0 1264600 -198.25035 -198.25035 -0.00040825599 0.0087008003 -0.00021976883 -0.0097057994 -198.25035 0 1264700 -198.25035 -198.25035 -0.0013244038 -0.0014465429 -0.0012425957 -0.001284073 -198.25035 0 1264800 -198.25035 -198.25035 2.0573428e-05 2.1258628e-05 2.0607423e-05 1.9854234e-05 -198.25035 0 1264900 -198.25035 -198.25035 -1.9334e-09 -1.9630684e-08 2.9468843e-09 1.08836e-08 -198.25035 0 1264974 -198.25035 -198.25035 -3.0430002e-09 -5.7671771e-09 2.69146e-09 -6.0532833e-09 -198.25035 0 Loop time of 23.8976 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.249994027 -198.25035486 -198.25035486 Force two-norm initial, final = 0.365142 3.67255e-11 Force max component initial, final = 0.259432 2.46625e-11 Final line search alpha, max atom move = 1 2.46625e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.545 | 21.545 | 21.545 | 0.0 | 90.15 Neigh | 1.0486 | 1.0486 | 1.0486 | 0.0 | 4.39 Comm | 0.25517 | 0.25517 | 0.25517 | 0.0 | 1.07 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0023408 | 0.0023408 | 0.0023408 | 0.0 | 0.01 Other | | 1.046 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 140 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 : 1264974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264974 -198.26923 -198.26923 -5.6372329 65.531992 -51.020829 -31.422862 -198.26923 0 1265000 -198.26947 -198.26947 -1.3461827 -1.918104 -2.140085 0.019640955 -198.26947 0 1265100 -198.2695 -198.2695 -0.3023191 -0.3338381 -0.99036747 0.41724827 -198.2695 0 1265200 -198.2695 -198.2695 -0.16613847 -0.0024708021 -0.065488384 -0.43045622 -198.2695 0 1265300 -198.2695 -198.2695 -0.23282127 -0.077986062 -0.07287827 -0.54759949 -198.2695 0 1265400 -198.2695 -198.2695 -0.0027680406 0.013132257 0.013913874 -0.035350252 -198.2695 0 1265500 -198.2695 -198.2695 -0.022733177 -0.018770948 -0.023328008 -0.026100576 -198.2695 0 1265600 -198.2695 -198.2695 0.0043338388 0.029442614 0.051358954 -0.067800052 -198.2695 0 1265700 -198.2695 -198.2695 -0.00026920662 0.0015011783 -0.0027419187 0.00043312053 -198.2695 0 1265800 -198.2695 -198.2695 -2.3907355e-07 6.9672003e-06 -2.7533156e-06 -4.9311053e-06 -198.2695 0 1265900 -198.2695 -198.2695 5.9841223e-08 7.9300672e-08 1.0161332e-07 -1.3903233e-09 -198.2695 0 1265980 -198.2695 -198.2695 4.1268025e-09 8.1541634e-09 3.6169556e-09 6.0928856e-10 -198.2695 0 Loop time of 25.1503 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.269233642 -198.269503858 -198.269503858 Force two-norm initial, final = 0.362726 4.56856e-11 Force max component initial, final = 0.266947 3.32012e-11 Final line search alpha, max atom move = 1 3.32012e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.056 | 23.056 | 23.056 | 0.0 | 91.67 Neigh | 0.51111 | 0.51111 | 0.51111 | 0.0 | 2.03 Comm | 0.40995 | 0.40995 | 0.40995 | 0.0 | 1.63 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.0026565 | 0.0026565 | 0.0026565 | 0.0 | 0.01 Other | | 1.17 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 1265980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265980 -198.28009 -198.28009 -4.9237623 60.787386 -54.369248 -21.189425 -198.28009 0 1266000 -198.28023 -198.28023 -5.8176854 -3.7247472 -3.0533288 -10.67498 -198.28023 0 1266100 -198.28025 -198.28025 -0.084427482 -1.1001235 -0.47283471 1.3196757 -198.28025 0 1266200 -198.28025 -198.28025 -0.21076653 -0.052522102 -0.066145052 -0.51363242 -198.28025 0 1266300 -198.28025 -198.28025 -0.21500391 -0.11904303 -0.1276737 -0.39829499 -198.28025 0 1266400 -198.28025 -198.28025 -0.011753107 0.037327037 -0.04498732 -0.027599038 -198.28025 0 1266500 -198.28025 -198.28025 -0.013899865 0.0042338012 -0.047423395 0.0014899971 -198.28025 0 1266600 -198.28025 -198.28025 6.09808e-05 0.0016289778 0.00028890159 -0.001734937 -198.28025 0 1266667 -198.28025 -198.28025 1.0720084e-06 -1.4533961e-05 1.1139842e-05 6.610144e-06 -198.28025 0 Loop time of 16.9535 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.280093764 -198.280247797 -198.280247797 Force two-norm initial, final = 0.343598 3.63361e-06 Force max component initial, final = 0.247608 6.81334e-07 Final line search alpha, max atom move = 0.5 3.40667e-07 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.627 | 15.627 | 15.627 | 0.0 | 92.17 Neigh | 0.37397 | 0.37397 | 0.37397 | 0.0 | 2.21 Comm | 0.27851 | 0.27851 | 0.27851 | 0.0 | 1.64 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0016379 | 0.0016379 | 0.0016379 | 0.0 | 0.01 Other | | 0.6725 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 1266667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266667 -198.27897 -198.27897 0.7574274 55.059501 -54.771621 1.9844026 -198.27897 0 1266700 -198.27905 -198.27905 -0.23291456 -0.24196785 -0.30460893 -0.15216689 -198.27905 0 1266800 -198.27905 -198.27905 -0.098594495 -0.19787742 -0.18633116 0.088425097 -198.27905 0 1266900 -198.27905 -198.27905 -0.051247493 -0.10268714 -0.10326712 0.052211778 -198.27905 0 1267000 -198.27905 -198.27905 -0.069934018 -0.15150547 -0.14904467 0.090748079 -198.27905 0 1267100 -198.27905 -198.27905 0.072962721 0.10973105 0.032720278 0.076436839 -198.27905 0 1267200 -198.27905 -198.27905 -0.018940652 -0.0065523006 -0.0101519 -0.040117754 -198.27905 0 1267300 -198.27905 -198.27905 0.0016166255 -0.0029688202 -0.0024305036 0.0102492 -198.27905 0 1267400 -198.27905 -198.27905 -0.0080739555 -0.00028067856 -0.00069370375 -0.023247484 -198.27905 0 1267470 -198.27905 -198.27905 0.0050095208 0.014319441 0.012975501 -0.01226638 -198.27905 0 Loop time of 19.4741 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.278966342 -198.279050132 -198.279050132 Force two-norm initial, final = 0.316484 9.33767e-05 Force max component initial, final = 0.224267 5.8306e-05 Final line search alpha, max atom move = 1 5.8306e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.378 | 18.378 | 18.378 | 0.0 | 94.37 Neigh | 0.00284 | 0.00284 | 0.00284 | 0.0 | 0.01 Comm | 0.25931 | 0.25931 | 0.25931 | 0.0 | 1.33 Output | 0.01665 | 0.01665 | 0.01665 | 0.0 | 0.09 Modify | 0.014038 | 0.014038 | 0.014038 | 0.0 | 0.07 Other | | 0.8032 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267470 -198.26321 -198.26321 5.7110378 42.374735 -53.456334 28.214713 -198.26321 0 1267500 -198.26339 -198.26339 -0.16914393 -2.4459886 2.2050997 -0.26654288 -198.26339 0 1267600 -198.26341 -198.26341 -0.93889013 -1.1116083 -0.48475689 -1.2203052 -198.26341 0 1267700 -198.26341 -198.26341 -0.33218775 -0.11461921 -0.099674489 -0.78226955 -198.26341 0 1267800 -198.26341 -198.26341 -0.25224371 -0.15498155 -0.10791384 -0.49383574 -198.26341 0 1267900 -198.26341 -198.26341 0.14219608 0.24463429 0.25544475 -0.073490813 -198.26341 0 1268000 -198.26341 -198.26341 -0.035397593 -0.019354427 -0.018477901 -0.068360452 -198.26341 0 1268100 -198.26341 -198.26341 0.10108385 0.096541084 0.096843007 0.10986747 -198.26341 0 1268200 -198.26341 -198.26341 -0.0052733988 -0.0018809519 -0.0084954049 -0.0054438396 -198.26341 0 1268300 -198.26341 -198.26341 -0.0070394771 -0.020027617 -0.01269047 0.011599655 -198.26341 0 1268400 -198.26341 -198.26341 0.008947173 0.0036473207 0.01442722 0.008766978 -198.26341 0 1268423 -198.26341 -198.26341 1.8794946e-06 1.2509733e-05 -3.6528435e-06 -3.2184056e-06 -198.26341 0 Loop time of 23.4473 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.263208111 -198.263409215 -198.263409215 Force two-norm initial, final = 0.301593 3.97167e-06 Force max component initial, final = 0.217739 8.96341e-07 Final line search alpha, max atom move = 0.5 4.4817e-07 Iterations, force evaluations = 953 1905 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.773 | 21.773 | 21.773 | 0.0 | 92.86 Neigh | 0.3719 | 0.3719 | 0.3719 | 0.0 | 1.59 Comm | 0.31623 | 0.31623 | 0.31623 | 0.0 | 1.35 Output | 0.016776 | 0.016776 | 0.016776 | 0.0 | 0.07 Modify | 0.01453 | 0.01453 | 0.01453 | 0.0 | 0.06 Other | | 0.9551 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 56 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268423 -198.23146 -198.23146 11.971162 28.892563 -50.564353 57.585276 -198.23146 0 1268500 -198.23201 -198.23201 -0.66973228 -3.3555243 0.56040441 0.78592308 -198.23201 0 1268600 -198.23204 -198.23204 0.52355952 0.64812722 2.9963117 -2.0737604 -198.23204 0 1268700 -198.23204 -198.23204 -0.22264778 -0.30778409 -0.42758175 0.067422498 -198.23204 0 1268800 -198.23204 -198.23204 0.34501883 0.32797616 0.44233478 0.26474556 -198.23204 0 1268900 -198.23204 -198.23204 -0.034680015 0.021022632 0.042682997 -0.16774567 -198.23204 0 1269000 -198.23204 -198.23204 -0.034762383 -0.059317698 -0.17041132 0.12544187 -198.23204 0 1269100 -198.23204 -198.23204 -0.0030866549 -0.0064378829 0.0077220613 -0.010544143 -198.23204 0 1269200 -198.23204 -198.23204 -0.019218637 -0.022257999 -0.01603095 -0.019366961 -198.23204 0 1269300 -198.23204 -198.23204 -4.5649913e-07 4.0971124e-07 -4.7425153e-07 -1.3049571e-06 -198.23204 0 1269400 -198.23204 -198.23204 -3.0139643e-08 -2.5258993e-08 -3.356282e-08 -3.1597116e-08 -198.23204 0 1269500 -198.23204 -198.23204 4.070621e-10 -6.657176e-11 9.7717107e-10 3.1058699e-10 -198.23204 0 1269513 -198.23204 -198.23204 1.8631002e-09 4.6525629e-09 2.8714004e-09 -1.9346627e-09 -198.23204 0 Loop time of 27.7314 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.231461699 -198.232041527 -198.232041527 Force two-norm initial, final = 0.336811 2.39912e-11 Force max component initial, final = 0.234588 1.89526e-11 Final line search alpha, max atom move = 1 1.89526e-11 Iterations, force evaluations = 1090 2179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.837 | 24.837 | 24.837 | 0.0 | 89.56 Neigh | 1.2868 | 1.2868 | 1.2868 | 0.0 | 4.64 Comm | 0.46264 | 0.46264 | 0.46264 | 0.0 | 1.67 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.018842 | 0.018842 | 0.018842 | 0.0 | 0.07 Other | | 1.126 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 192 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269513 -198.18432 -198.18432 14.579486 8.8307567 -46.252331 81.160032 -198.18432 0 1269600 -198.18542 -198.18542 1.5537651 2.8932505 2.7146285 -0.94658368 -198.18542 0 1269700 -198.18545 -198.18545 -0.35738748 -0.21478816 -0.3638965 -0.49347777 -198.18545 0 1269800 -198.18545 -198.18545 0.20774193 0.095634281 0.1327261 0.3948654 -198.18545 0 1269900 -198.18545 -198.18545 -0.12188379 -0.043181616 -0.40864082 0.086171069 -198.18545 0 1270000 -198.18545 -198.18545 -0.03496666 -0.066175079 -0.031847318 -0.0068775834 -198.18545 0 1270100 -198.18545 -198.18545 -0.023008285 -0.045072894 -0.040032128 0.016080168 -198.18545 0 1270200 -198.18545 -198.18545 -0.0013167658 -0.0081576412 0.0065645481 -0.0023572043 -198.18545 0 1270300 -198.18545 -198.18545 0.013994061 0.035207997 -0.0076610817 0.014435269 -198.18545 0 1270400 -198.18545 -198.18545 0.0015229974 0.0033067423 0.0031827232 -0.0019204732 -198.18545 0 1270499 -198.18545 -198.18545 0.00022487617 -0.00045227275 -0.00028891636 0.0014158176 -198.18545 0 Loop time of 24.61 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184319656 -198.185452662 -198.185452662 Force two-norm initial, final = 0.388372 6.88804e-06 Force max component initial, final = 0.330667 5.76728e-06 Final line search alpha, max atom move = 1 5.76728e-06 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.627 | 22.627 | 22.627 | 0.0 | 91.94 Neigh | 0.81917 | 0.81917 | 0.81917 | 0.0 | 3.33 Comm | 0.26533 | 0.26533 | 0.26533 | 0.0 | 1.08 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.0021467 | 0.0021467 | 0.0021467 | 0.0 | 0.01 Other | | 0.896 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 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 : 1270499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270499 -198.12385 -198.12385 20.972955 -6.5578396 -40.035258 109.51196 -198.12385 0 1270500 -198.12398 -198.12398 -14.200414 -9.8689405 -18.458467 -14.273835 -198.12398 0 1270600 -198.12569 -198.12569 0.36308962 -2.0439553 1.4403574 1.6928667 -198.12569 0 1270700 -198.12572 -198.12572 -0.82531838 -1.4595774 0.084562469 -1.1009402 -198.12572 0 1270800 -198.12573 -198.12573 -0.29355411 -0.57306129 -0.085734174 -0.22186686 -198.12573 0 1270900 -198.12573 -198.12573 0.15112788 0.19927651 0.22691571 0.027191434 -198.12573 0 1271000 -198.12573 -198.12573 0.13120434 0.22182469 0.22046536 -0.048677024 -198.12573 0 1271100 -198.12573 -198.12573 0.049225598 0.042714023 0.036207905 0.068754866 -198.12573 0 1271200 -198.12573 -198.12573 -0.042251229 -0.044028016 -0.034536737 -0.048188934 -198.12573 0 1271300 -198.12573 -198.12573 0.046921469 0.028250266 0.038977317 0.073536823 -198.12573 0 1271400 -198.12573 -198.12573 -0.0014667807 0.0036660448 -0.033003093 0.024936705 -198.12573 0 1271500 -198.12573 -198.12573 -0.0048185045 0.019063222 -0.029098253 -0.0044204828 -198.12573 0 1271578 -198.12573 -198.12573 6.6364064e-07 1.3903074e-06 2.8182764e-06 -2.2176618e-06 -198.12573 0 Loop time of 27.6504 on 1 procs for 1079 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.123853491 -198.125733149 -198.125733149 Force two-norm initial, final = 0.484109 1.92352e-07 Force max component initial, final = 0.446239 4.15193e-08 Final line search alpha, max atom move = 1 4.15193e-08 Iterations, force evaluations = 1079 2157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.765 | 24.765 | 24.765 | 0.0 | 89.57 Neigh | 1.385 | 1.385 | 1.385 | 0.0 | 5.01 Comm | 0.34997 | 0.34997 | 0.34997 | 0.0 | 1.27 Output | 0.00051832 | 0.00051832 | 0.00051832 | 0.0 | 0.00 Modify | 0.0030193 | 0.0030193 | 0.0030193 | 0.0 | 0.01 Other | | 1.146 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 196 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 : 1271578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271578 -198.0536 -198.0536 24.335869 -23.286275 -33.980592 130.27447 -198.0536 0 1271600 -198.05582 -198.05582 2.4699436 1.6688233 8.3934445 -2.6524368 -198.05582 0 1271700 -198.05608 -198.05608 0.72071193 -2.9271588 -2.3764024 7.465697 -198.05608 0 1271800 -198.05614 -198.05614 -0.31808042 0.30019987 -1.4204145 0.16597342 -198.05614 0 1271900 -198.05616 -198.05616 1.5614825 2.2182415 0.89461404 1.5715918 -198.05616 0 1272000 -198.05616 -198.05616 0.13833032 0.17178983 0.19545562 0.04774552 -198.05616 0 1272100 -198.05616 -198.05616 0.14244264 0.25297702 0.23190903 -0.057558116 -198.05616 0 1272200 -198.05616 -198.05616 0.099060455 0.17527674 0.19815049 -0.076245864 -198.05616 0 1272300 -198.05616 -198.05616 0.046099481 -0.019813504 -0.02210212 0.18021407 -198.05616 0 1272400 -198.05616 -198.05616 -0.076270298 -0.13398724 -0.14381606 0.048992404 -198.05616 0 1272500 -198.05616 -198.05616 0.014348373 0.017029805 0.016648001 0.0093673148 -198.05616 0 1272600 -198.05616 -198.05616 0.0059026494 0.0084596841 0.0095611401 -0.00031287613 -198.05616 0 1272700 -198.05616 -198.05616 0.023955568 0.012043191 0.028334099 0.031489413 -198.05616 0 1272800 -198.05616 -198.05616 -0.0052683294 -0.0028826267 -0.0034501051 -0.0094722563 -198.05616 0 1272900 -198.05616 -198.05616 0.00081838308 0.00035651307 0.0011131463 0.00098548984 -198.05616 0 1273000 -198.05616 -198.05616 -2.5471873e-05 -6.1996764e-05 6.7168877e-05 -8.158773e-05 -198.05616 0 1273100 -198.05616 -198.05616 1.472006e-05 2.4166709e-05 4.8796667e-06 1.5113805e-05 -198.05616 0 1273183 -198.05616 -198.05616 -2.6378357e-05 -4.293097e-05 -9.9281056e-06 -2.6275995e-05 -198.05616 0 Loop time of 40.9435 on 1 procs for 1605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.053597885 -198.056160565 -198.056160565 Force two-norm initial, final = 0.566556 2.09966e-07 Force max component initial, final = 0.53094 1.75032e-07 Final line search alpha, max atom move = 1 1.75032e-07 Iterations, force evaluations = 1605 3208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.056 | 37.056 | 37.056 | 0.0 | 90.50 Neigh | 1.7766 | 1.7766 | 1.7766 | 0.0 | 4.34 Comm | 0.49107 | 0.49107 | 0.49107 | 0.0 | 1.20 Output | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.00 Modify | 0.020607 | 0.020607 | 0.020607 | 0.0 | 0.05 Other | | 1.599 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 264 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1273183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273183 -197.97767 -197.97767 27.388928 -34.891949 -27.963553 145.02229 -197.97767 0 1273200 -197.98023 -197.98023 -19.830837 -21.511103 -27.87149 -10.109919 -197.98023 0 1273300 -197.98061 -197.98061 5.4479444 6.129998 5.7630864 4.4507488 -197.98061 0 1273400 -197.98068 -197.98068 -1.4304825 -0.81650537 0.19012599 -3.665068 -197.98068 0 1273500 -197.98069 -197.98069 0.62712909 0.29089586 0.90822013 0.68227128 -197.98069 0 1273600 -197.98069 -197.98069 -0.019657385 -0.21164067 0.037380707 0.11528781 -197.98069 0 1273700 -197.98069 -197.98069 -0.10011379 -0.14755608 -0.19979661 0.047011315 -197.98069 0 1273800 -197.98069 -197.98069 -0.24040955 -0.44826293 -0.3641457 0.091179997 -197.98069 0 1273900 -197.98069 -197.98069 -0.2723328 -0.41631151 -0.31163215 -0.089054744 -197.98069 0 1274000 -197.98069 -197.98069 0.13112833 0.19381868 0.16377821 0.035788118 -197.98069 0 1274100 -197.98069 -197.98069 -0.019817001 -0.023256958 0.0041580877 -0.040352132 -197.98069 0 1274200 -197.98069 -197.98069 -0.0033198448 -0.0066556016 -0.00015360733 -0.0031503255 -197.98069 0 1274256 -197.98069 -197.98069 -0.0053146885 -0.0043650628 -0.0055876136 -0.0059913892 -197.98069 0 Loop time of 27.7017 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.977667863 -197.98068896 -197.98068896 Force two-norm initial, final = 0.629099 3.8512e-05 Force max component initial, final = 0.591162 2.44153e-05 Final line search alpha, max atom move = 1 2.44153e-05 Iterations, force evaluations = 1073 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.741 | 24.741 | 24.741 | 0.0 | 89.31 Neigh | 1.4783 | 1.4783 | 1.4783 | 0.0 | 5.34 Comm | 0.46349 | 0.46349 | 0.46349 | 0.0 | 1.67 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.00 Modify | 0.0024586 | 0.0024586 | 0.0024586 | 0.0 | 0.01 Other | | 1.016 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 215 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274256 -197.90008 -197.90008 27.278556 -47.112024 -22.396833 151.34452 -197.90008 0 1274300 -197.90292 -197.90292 -4.1672604 0.6643504 -2.0045571 -11.161575 -197.90292 0 1274400 -197.90317 -197.90317 0.8659686 -0.70212196 0.13915072 3.160877 -197.90317 0 1274500 -197.90324 -197.90324 -0.54724281 -0.68083437 0.031843088 -0.99273715 -197.90324 0 1274600 -197.90325 -197.90325 -0.50544932 -0.70024636 -0.48730125 -0.32880034 -197.90325 0 1274700 -197.90326 -197.90326 0.31414723 0.16625311 0.21112763 0.56506094 -197.90326 0 1274800 -197.90326 -197.90326 0.083936102 0.030634597 0.029089882 0.19208383 -197.90326 0 1274900 -197.90326 -197.90326 0.12422154 0.073331281 0.064365128 0.23496821 -197.90326 0 1275000 -197.90326 -197.90326 0.004038784 -0.0065546157 -0.0069459848 0.025616952 -197.90326 0 1275100 -197.90326 -197.90326 0.0034947706 -0.011935018 -0.008613623 0.031032953 -197.90326 0 1275200 -197.90326 -197.90326 -0.13900892 -0.18043941 -0.1834199 -0.05316745 -197.90326 0 1275300 -197.90326 -197.90326 0.01537109 0.010165417 0.015374919 0.020572933 -197.90326 0 1275400 -197.90326 -197.90326 0.00069115945 0.0067340927 -0.021275591 0.016614977 -197.90326 0 1275500 -197.90326 -197.90326 0.00024597818 -0.0055714738 0.001317153 0.0049922553 -197.90326 0 1275600 -197.90326 -197.90326 -0.023339314 -0.048190962 -0.026728375 0.0049013963 -197.90326 0 1275700 -197.90326 -197.90326 -4.203987e-07 8.9931637e-06 -1.0376006e-05 1.2164637e-07 -197.90326 0 1275712 -197.90326 -197.90326 1.0232464e-06 2.1369559e-06 -1.1715685e-07 1.0499401e-06 -197.90326 0 Loop time of 37.7893 on 1 procs for 1456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.900084841 -197.903256006 -197.903256006 Force two-norm initial, final = 0.663209 2.21382e-08 Force max component initial, final = 0.617011 8.71682e-09 Final line search alpha, max atom move = 0.5 4.35841e-09 Iterations, force evaluations = 1456 2912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.215 | 33.215 | 33.215 | 0.0 | 87.89 Neigh | 2.3345 | 2.3345 | 2.3345 | 0.0 | 6.18 Comm | 0.63766 | 0.63766 | 0.63766 | 0.0 | 1.69 Output | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.00 Modify | 0.015669 | 0.015669 | 0.015669 | 0.0 | 0.04 Other | | 1.586 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 329 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275712 -197.82444 -197.82444 26.129423 -52.421787 -17.727705 148.53776 -197.82444 0 1275800 -197.82733 -197.82733 5.8423366 6.4041972 13.425403 -2.3025904 -197.82733 0 1275900 -197.82745 -197.82745 0.6833871 0.45038852 0.50780912 1.0919637 -197.82745 0 1276000 -197.82746 -197.82746 0.59557836 0.61064287 0.16141503 1.0146772 -197.82746 0 1276100 -197.82746 -197.82746 0.042896283 0.064076452 0.059167903 0.005444494 -197.82746 0 1276200 -197.82746 -197.82746 0.14031013 0.063140614 0.057455691 0.30033409 -197.82746 0 1276300 -197.82746 -197.82746 0.14787584 0.07110733 0.075502416 0.29701778 -197.82746 0 1276400 -197.82746 -197.82746 0.11147591 0.07119425 0.075276827 0.18795665 -197.82746 0 1276500 -197.82746 -197.82746 -0.0050164453 -0.0048686439 0.002694096 -0.012874788 -197.82746 0 1276600 -197.82746 -197.82746 -0.13245486 -0.08936222 -0.12528145 -0.18272092 -197.82746 0 1276700 -197.82746 -197.82746 0.0019189727 0.0028288157 -0.0019855267 0.0049136289 -197.82746 0 1276800 -197.82746 -197.82746 0.00021699996 0.0098417927 -0.003820182 -0.0053706108 -197.82746 0 1276900 -197.82746 -197.82746 0.0033263267 0.005589219 -0.0001554107 0.0045451717 -197.82746 0 1277000 -197.82746 -197.82746 -0.0025088488 -0.0040390069 -0.002389084 -0.0010984556 -197.82746 0 1277100 -197.82746 -197.82746 0.00014541409 -3.2796127e-05 0.00072558126 -0.00025654285 -197.82746 0 1277200 -197.82746 -197.82746 -3.5958425e-07 -1.0885079e-07 -2.0113814e-07 -7.6876382e-07 -197.82746 0 1277300 -197.82746 -197.82746 -3.0871637e-09 5.7808984e-09 -3.111024e-08 1.6067851e-08 -197.82746 0 1277328 -197.82746 -197.82746 -8.3335556e-09 9.5550696e-09 1.8311173e-08 -5.2866909e-08 -197.82746 0 Loop time of 40.9602 on 1 procs for 1616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.824435912 -197.8274592 -197.8274592 Force two-norm initial, final = 0.656729 2.31833e-10 Force max component initial, final = 0.605737 2.15542e-10 Final line search alpha, max atom move = 1 2.15542e-10 Iterations, force evaluations = 1616 3231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.1 | 37.1 | 37.1 | 0.0 | 90.58 Neigh | 1.5276 | 1.5276 | 1.5276 | 0.0 | 3.73 Comm | 0.70027 | 0.70027 | 0.70027 | 0.0 | 1.71 Output | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.00 Modify | 0.019815 | 0.019815 | 0.019815 | 0.0 | 0.05 Other | | 1.612 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 234 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1277328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277328 -197.75355 -197.75355 25.209298 -52.925533 -12.171296 140.72472 -197.75355 0 1277400 -197.75604 -197.75604 -1.4863101 -8.8676735 4.116009 0.29273435 -197.75604 0 1277500 -197.75618 -197.75618 0.86303031 0.81632321 1.8728043 -0.10003661 -197.75618 0 1277600 -197.7562 -197.7562 -0.51355912 -0.32979988 -1.3045868 0.093709347 -197.7562 0 1277700 -197.7562 -197.7562 -0.22917015 0.045167103 -0.21633262 -0.51634495 -197.7562 0 1277800 -197.7562 -197.7562 -0.21948613 -0.18159795 -0.18075575 -0.29610467 -197.7562 0 1277900 -197.7562 -197.7562 0.0029627052 0.081897707 0.080913233 -0.15392282 -197.7562 0 1278000 -197.7562 -197.7562 -0.0071563808 0.01228737 0.013361061 -0.047117573 -197.7562 0 1278100 -197.7562 -197.7562 -0.039122217 -0.077296018 0.08111444 -0.12118507 -197.7562 0 1278200 -197.7562 -197.7562 -0.0027697956 0.00092310728 -0.0057365164 -0.0034959775 -197.7562 0 1278300 -197.7562 -197.7562 -0.0066624149 0.0052892774 -0.0099029115 -0.015373611 -197.7562 0 1278400 -197.7562 -197.7562 -1.0291394e-05 -0.00027816037 0.00039117391 -0.00014388772 -197.7562 0 1278500 -197.7562 -197.7562 -2.2991857e-07 -1.5975574e-06 1.0586341e-06 -1.5083236e-07 -197.7562 0 1278600 -197.7562 -197.7562 2.4884501e-08 -1.7289831e-09 -8.3386066e-09 8.4721092e-08 -197.7562 0 1278700 -197.7562 -197.7562 -9.929229e-08 -7.3666918e-08 -5.5364469e-08 -1.6884548e-07 -197.7562 0 1278800 -197.7562 -197.7562 1.34867e-08 -2.1150726e-08 3.763191e-08 2.3978917e-08 -197.7562 0 1278815 -197.7562 -197.7562 7.9320978e-10 5.5415601e-09 -5.3948768e-09 2.232946e-09 -197.7562 0 Loop time of 37.58 on 1 procs for 1487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.753546193 -197.756199975 -197.756199975 Force two-norm initial, final = 0.62493 3.61224e-11 Force max component initial, final = 0.574028 2.26163e-11 Final line search alpha, max atom move = 1 2.26163e-11 Iterations, force evaluations = 1487 2973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.007 | 34.007 | 34.007 | 0.0 | 90.49 Neigh | 1.2241 | 1.2241 | 1.2241 | 0.0 | 3.26 Comm | 0.66038 | 0.66038 | 0.66038 | 0.0 | 1.76 Output | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.00 Modify | 0.019585 | 0.019585 | 0.019585 | 0.0 | 0.05 Other | | 1.669 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 201 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1278815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278815 -197.74552 -197.74552 2.6448395 -1.1458175 -10.635062 19.715398 -197.74552 0 1278900 -197.74557 -197.74557 -1.2112002 -0.79235054 -2.3140891 -0.52716102 -197.74557 0 1279000 -197.74557 -197.74557 0.070813885 0.0053624435 0.010323563 0.19675565 -197.74557 0 1279100 -197.74557 -197.74557 0.20211905 0.11288905 0.091569511 0.40189859 -197.74557 0 1279200 -197.74557 -197.74557 -0.04830869 0.074922709 0.015989488 -0.23583827 -197.74557 0 1279241 -197.74557 -197.74557 0.017092892 0.01263747 0.018286562 0.020354645 -197.74557 0 Loop time of 10.7129 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 = -197.745515895 -197.745572513 -197.745572513 Force two-norm initial, final = 0.0928737 0.000132635 Force max component initial, final = 0.0804425 8.30479e-05 Final line search alpha, max atom move = 1 8.30479e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7452 | 9.7452 | 9.7452 | 0.0 | 90.97 Neigh | 0.31645 | 0.31645 | 0.31645 | 0.0 | 2.95 Comm | 0.23642 | 0.23642 | 0.23642 | 0.0 | 2.21 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.00095415 | 0.00095415 | 0.00095415 | 0.0 | 0.01 Other | | 0.4136 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 48 Dangerous builds = 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 : 1279241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279241 -197.67839 -197.67839 22.680381 -50.752125 -10.877207 129.67048 -197.67839 0 1279300 -197.68045 -197.68045 0.31448023 2.1689172 6.3261394 -7.551616 -197.68045 0 1279400 -197.68056 -197.68056 -0.65255673 -2.3698846 -1.0140597 1.426274 -197.68056 0 1279500 -197.68058 -197.68058 -0.042604828 0.54394063 -0.26369412 -0.408061 -197.68058 0 1279600 -197.68058 -197.68058 -0.1421833 -0.15906804 0.02727354 -0.2947554 -197.68058 0 1279700 -197.68058 -197.68058 0.089676063 0.17760948 0.11056176 -0.019143052 -197.68058 0 1279800 -197.68058 -197.68058 0.071899486 0.15346237 0.13956939 -0.077333303 -197.68058 0 1279900 -197.68058 -197.68058 0.062129852 0.12473164 0.14753801 -0.085880089 -197.68058 0 1280000 -197.68058 -197.68058 -0.088958564 -0.070113765 -0.1072317 -0.089530228 -197.68058 0 1280100 -197.68058 -197.68058 -0.017241626 0.015160075 -0.065491797 -0.0013931551 -197.68058 0 1280200 -197.68058 -197.68058 -0.0032842596 -0.006692698 -0.0019331156 -0.001226965 -197.68058 0 1280300 -197.68058 -197.68058 -0.00041070003 -0.0012148292 -0.0010847325 0.0010674616 -197.68058 0 1280339 -197.68058 -197.68058 3.2475092e-05 -0.00033576281 -0.00025083563 0.00068402372 -197.68058 0 Loop time of 28.3622 on 1 procs for 1098 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.678385073 -197.680582921 -197.680582921 Force two-norm initial, final = 0.57858 3.96814e-06 Force max component initial, final = 0.529097 2.79058e-06 Final line search alpha, max atom move = 1 2.79058e-06 Iterations, force evaluations = 1098 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.517 | 25.517 | 25.517 | 0.0 | 89.97 Neigh | 1.3535 | 1.3535 | 1.3535 | 0.0 | 4.77 Comm | 0.48402 | 0.48402 | 0.48402 | 0.0 | 1.71 Output | 0.012746 | 0.012746 | 0.012746 | 0.0 | 0.04 Modify | 0.0026417 | 0.0026417 | 0.0026417 | 0.0 | 0.01 Other | | 0.9925 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 202 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280339 -197.62286 -197.62286 20.375939 -44.191227 -8.2398518 113.5589 -197.62286 0 1280400 -197.62442 -197.62442 6.9364419 8.0123985 4.725716 8.071211 -197.62442 0 1280500 -197.62447 -197.62447 1.4795904 1.0742491 0.80593949 2.5585827 -197.62447 0 1280600 -197.62449 -197.62449 0.70090607 1.4761969 2.1331292 -1.5066079 -197.62449 0 1280700 -197.6245 -197.6245 0.039016831 0.065688149 0.073078775 -0.021716431 -197.6245 0 1280800 -197.6245 -197.6245 0.069003084 0.1847296 0.1451025 -0.12282284 -197.6245 0 1280900 -197.6245 -197.6245 0.10094166 0.20071365 0.18380184 -0.081690524 -197.6245 0 1281000 -197.6245 -197.6245 -0.0056653307 -0.020323778 0.016114786 -0.012787 -197.6245 0 1281100 -197.6245 -197.6245 0.00012057075 2.5924509e-06 -8.5543842e-05 0.00044466365 -197.6245 0 1281200 -197.6245 -197.6245 -2.1567719e-05 -1.2449083e-05 -2.703667e-05 -2.5217403e-05 -197.6245 0 1281248 -197.6245 -197.6245 -6.3623946e-07 -5.6365571e-07 -3.5081876e-06 2.163125e-06 -197.6245 0 Loop time of 24.6903 on 1 procs for 909 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.622863901 -197.624498685 -197.624498685 Force two-norm initial, final = 0.50583 1.73569e-08 Force max component initial, final = 0.463472 1.43204e-08 Final line search alpha, max atom move = 1 1.43204e-08 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.012 | 21.012 | 21.012 | 0.0 | 85.10 Neigh | 2.2067 | 2.2067 | 2.2067 | 0.0 | 8.94 Comm | 0.41046 | 0.41046 | 0.41046 | 0.0 | 1.66 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.002454 | 0.002454 | 0.002454 | 0.0 | 0.01 Other | | 1.058 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 330 Dangerous builds = 225 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281248 -197.57764 -197.57764 16.485308 -37.294371 -6.0385724 92.788866 -197.57764 0 1281300 -197.57868 -197.57868 -0.92231647 -1.4371641 -1.4034217 0.073636388 -197.57868 0 1281400 -197.57871 -197.57871 -1.3167649 -0.8058115 1.2168158 -4.3612989 -197.57871 0 1281500 -197.57872 -197.57872 0.06984164 -0.15289228 -0.16790247 0.53031968 -197.57872 0 1281600 -197.57872 -197.57872 -0.0018990583 -0.022998151 -0.052925763 0.07022674 -197.57872 0 1281700 -197.57872 -197.57872 0.031794182 0.046354817 0.080243202 -0.031215472 -197.57872 0 1281736 -197.57872 -197.57872 0.0052080165 0.0052851119 0.005563651 0.0047752866 -197.57872 0 Loop time of 13.052 on 1 procs for 488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.577635652 -197.578719366 -197.578719366 Force two-norm initial, final = 0.414929 4.82566e-05 Force max component initial, final = 0.378787 2.27152e-05 Final line search alpha, max atom move = 1 2.27152e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.384 | 11.384 | 11.384 | 0.0 | 87.22 Neigh | 0.86548 | 0.86548 | 0.86548 | 0.0 | 6.63 Comm | 0.2805 | 0.2805 | 0.2805 | 0.0 | 2.15 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0012949 | 0.0012949 | 0.0012949 | 0.0 | 0.01 Other | | 0.5201 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 142 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281736 -197.54367 -197.54367 11.89889 -29.567581 -4.6237473 69.887997 -197.54367 0 1281800 -197.54424 -197.54424 3.4270081 2.1624523 3.5691388 4.5494332 -197.54424 0 1281900 -197.54426 -197.54426 1.3620266 2.2853833 1.9070944 -0.10639779 -197.54426 0 1282000 -197.54427 -197.54427 1.1540546 1.6232236 1.6783716 0.16056863 -197.54427 0 1282100 -197.54428 -197.54428 -0.17295735 -0.17098792 -0.19797626 -0.14990787 -197.54428 0 1282200 -197.54428 -197.54428 -0.16116299 -0.4217678 -0.14613791 0.084416755 -197.54428 0 1282300 -197.54428 -197.54428 0.022004681 0.037288627 0.031689606 -0.0029641882 -197.54428 0 1282400 -197.54428 -197.54428 0.06104436 0.054888511 0.056899418 0.07134515 -197.54428 0 1282500 -197.54428 -197.54428 -0.025825339 -0.028095626 -0.029947256 -0.019433135 -197.54428 0 1282600 -197.54428 -197.54428 -0.0047568063 -0.0085514865 -4.3211702e-05 -0.0056757206 -197.54428 0 1282700 -197.54428 -197.54428 0.00042437307 0.00057967494 0.000185949 0.00050749527 -197.54428 0 1282800 -197.54428 -197.54428 -0.001995981 -0.0025467461 -0.0014368945 -0.0020043025 -197.54428 0 1282900 -197.54428 -197.54428 -1.7986869e-06 4.1999836e-06 -8.5074595e-06 -1.088585e-06 -197.54428 0 1283000 -197.54428 -197.54428 6.9164583e-09 1.0692349e-08 4.9230281e-09 5.1339978e-09 -197.54428 0 1283100 -197.54428 -197.54428 8.9837149e-10 -6.9352915e-10 3.4292539e-09 -4.0610224e-11 -197.54428 0 1283103 -197.54428 -197.54428 3.1339579e-09 4.6838273e-09 1.5691119e-09 3.1489344e-09 -197.54428 0 Loop time of 36.3694 on 1 procs for 1367 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.5436656 -197.544277779 -197.544277779 Force two-norm initial, final = 0.314827 2.4158e-11 Force max component initial, final = 0.285353 1.9129e-11 Final line search alpha, max atom move = 1 1.9129e-11 Iterations, force evaluations = 1367 2733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.553 | 31.553 | 31.553 | 0.0 | 86.76 Neigh | 2.804 | 2.804 | 2.804 | 0.0 | 7.71 Comm | 0.60799 | 0.60799 | 0.60799 | 0.0 | 1.67 Output | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.00 Modify | 0.032166 | 0.032166 | 0.032166 | 0.0 | 0.09 Other | | 1.371 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 403 Dangerous builds = 327 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283103 -197.52158 -197.52158 9.0596455 -18.057951 -1.0304762 46.267364 -197.52158 0 1283200 -197.52184 -197.52184 -0.11165068 -1.9522817 -0.37652902 1.9938587 -197.52184 0 1283300 -197.52185 -197.52185 -0.14974958 -0.12722267 -0.12987532 -0.19215074 -197.52185 0 1283400 -197.52185 -197.52185 -0.041497167 -0.07979571 -0.14982113 0.10512534 -197.52185 0 1283500 -197.52185 -197.52185 -0.04225221 -0.080381746 0.038767919 -0.085142802 -197.52185 0 1283600 -197.52185 -197.52185 -0.11739118 -0.12851818 -0.16832936 -0.055325984 -197.52185 0 1283700 -197.52185 -197.52185 0.0049620909 0.008568281 0.0057421409 0.00057585091 -197.52185 0 1283800 -197.52185 -197.52185 0.00096383865 -0.010026389 0.0030830031 0.0098349018 -197.52185 0 1283900 -197.52185 -197.52185 1.3283019e-05 0.0002244846 -0.00020885801 2.422247e-05 -197.52185 0 1284000 -197.52185 -197.52185 3.2453572e-07 1.2777966e-06 3.1516518e-06 -3.4558412e-06 -197.52185 0 1284100 -197.52185 -197.52185 4.8829221e-08 4.6946012e-07 -5.1609959e-07 1.9312713e-07 -197.52185 0 1284129 -197.52185 -197.52185 -8.4596379e-10 3.1987599e-09 1.0683501e-08 -1.6420152e-08 -197.52185 0 Loop time of 25.9386 on 1 procs for 1026 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.52157867 -197.521846415 -197.521846415 Force two-norm initial, final = 0.20578 9.14012e-11 Force max component initial, final = 0.188936 6.70503e-11 Final line search alpha, max atom move = 1 6.70503e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.684 | 23.684 | 23.684 | 0.0 | 91.31 Neigh | 0.83403 | 0.83403 | 0.83403 | 0.0 | 3.22 Comm | 0.41726 | 0.41726 | 0.41726 | 0.0 | 1.61 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.0027428 | 0.0027428 | 0.0027428 | 0.0 | 0.01 Other | | 1 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1284129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284129 -197.51168 -197.51168 3.1058176 -9.4318893 -1.0100553 19.759398 -197.51168 0 1284200 -197.51174 -197.51174 -0.39728088 0.32099743 -0.13779987 -1.3750402 -197.51174 0 1284300 -197.51174 -197.51174 0.27640522 0.18813165 0.35770441 0.28337962 -197.51174 0 1284400 -197.51174 -197.51174 0.045367262 0.18569925 0.068867826 -0.11846529 -197.51174 0 1284500 -197.51174 -197.51174 -0.01584352 -0.0086402548 -0.015433803 -0.023456503 -197.51174 0 1284600 -197.51174 -197.51174 0.01473297 0.029165911 0.021272522 -0.0062395249 -197.51174 0 1284700 -197.51174 -197.51174 7.0218724e-05 -0.00059917524 0.0010753025 -0.0002654711 -197.51174 0 1284749 -197.51174 -197.51174 -4.4386821e-06 -2.5926026e-05 -2.4814973e-05 3.7424953e-05 -197.51174 0 Loop time of 15.4543 on 1 procs for 620 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.511682936 -197.511741473 -197.511741473 Force two-norm initial, final = 0.0909584 6.05255e-07 Force max component initial, final = 0.080697 1.52839e-07 Final line search alpha, max atom move = 1 1.52839e-07 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.222 | 14.222 | 14.222 | 0.0 | 92.03 Neigh | 0.35635 | 0.35635 | 0.35635 | 0.0 | 2.31 Comm | 0.25989 | 0.25989 | 0.25989 | 0.0 | 1.68 Output | 0.00029469 | 0.00029469 | 0.00029469 | 0.0 | 0.00 Modify | 0.034182 | 0.034182 | 0.034182 | 0.0 | 0.22 Other | | 0.5817 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 1284749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284749 -197.51413 -197.51413 -0.10003081 2.1840083 1.2018233 -3.685924 -197.51413 0 1284800 -197.51414 -197.51414 -0.025961054 -0.062696612 -0.15074065 0.1355541 -197.51414 0 1284900 -197.51414 -197.51414 0.0067135758 0.31152673 0.11735377 -0.40873977 -197.51414 0 1285000 -197.51414 -197.51414 0.085202239 0.19256268 0.118553 -0.055508962 -197.51414 0 1285100 -197.51414 -197.51414 0.010032664 0.010092008 0.0064439686 0.013562016 -197.51414 0 1285200 -197.51414 -197.51414 0.034723211 0.049827512 0.014236808 0.040105313 -197.51414 0 1285275 -197.51414 -197.51414 0.00025556436 0.00097681537 0.0032524604 -0.0034625827 -197.51414 0 Loop time of 12.9289 on 1 procs for 526 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.514130448 -197.514138136 -197.514138136 Force two-norm initial, final = 0.0191847 2.45972e-05 Force max component initial, final = 0.0150538 1.41418e-05 Final line search alpha, max atom move = 1 1.41418e-05 Iterations, force evaluations = 526 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.036 | 12.036 | 12.036 | 0.0 | 93.10 Neigh | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.16 Comm | 0.28989 | 0.28989 | 0.28989 | 0.0 | 2.24 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.01 Other | | 0.5802 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1285275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285275 -197.52885 -197.52885 -6.5052829 11.887719 -0.055889092 -31.347679 -197.52885 0 1285300 -197.52895 -197.52895 -0.11703378 0.56819394 -0.92583564 0.0065403505 -197.52895 0 1285400 -197.52897 -197.52897 0.18595638 0.35294071 0.33964642 -0.13471798 -197.52897 0 1285500 -197.52897 -197.52897 0.0058494344 -0.24830573 -0.10780957 0.37366361 -197.52897 0 1285600 -197.52897 -197.52897 -0.11770948 -0.15374869 -0.19766466 -0.0017150845 -197.52897 0 1285700 -197.52897 -197.52897 0.019347869 -0.0055313152 0.029447625 0.034127298 -197.52897 0 1285800 -197.52897 -197.52897 -0.011553408 -0.0061645489 -0.017196063 -0.011299613 -197.52897 0 1285900 -197.52897 -197.52897 -0.015610728 -0.0025292487 -0.027015355 -0.01728758 -197.52897 0 1286000 -197.52897 -197.52897 0.00074491667 0.0019599698 0.00067528978 -0.00040050956 -197.52897 0 1286100 -197.52897 -197.52897 0.00084447037 0.0014894589 0.0013002973 -0.0002563451 -197.52897 0 1286200 -197.52897 -197.52897 -0.00025975757 -0.00080604996 -0.00022768193 0.00025445918 -197.52897 0 1286300 -197.52897 -197.52897 0.0024775636 0.0043045845 0.0028666498 0.0002614565 -197.52897 0 1286400 -197.52897 -197.52897 -7.8267756e-06 -0.00027376768 0.00014742552 0.00010286184 -197.52897 0 1286428 -197.52897 -197.52897 -9.0259616e-09 -1.6202095e-09 -2.2268732e-11 -2.5435406e-08 -197.52897 0 Loop time of 28.7698 on 1 procs for 1153 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.52884839 -197.528970815 -197.528970815 Force two-norm initial, final = 0.138813 2.08782e-09 Force max component initial, final = 0.128028 4.28507e-10 Final line search alpha, max atom move = 0.5 2.14253e-10 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.496 | 26.496 | 26.496 | 0.0 | 92.10 Neigh | 0.4993 | 0.4993 | 0.4993 | 0.0 | 1.74 Comm | 0.46992 | 0.46992 | 0.46992 | 0.0 | 1.63 Output | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.00 Modify | 0.0030634 | 0.0030634 | 0.0030634 | 0.0 | 0.01 Other | | 1.301 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 1286428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286428 -197.55561 -197.55561 -9.9648136 22.211941 1.3942538 -53.500636 -197.55561 0 1286500 -197.55596 -197.55596 -2.2914348 -1.4033579 -2.4917685 -2.9791778 -197.55596 0 1286600 -197.55598 -197.55598 -0.67475672 -1.1175279 -1.0626701 0.15592785 -197.55598 0 1286700 -197.55598 -197.55598 -0.10487635 -0.20390177 -0.19624173 0.085514432 -197.55598 0 1286800 -197.55599 -197.55599 0.085581586 0.089735811 0.10370991 0.063299034 -197.55599 0 1286900 -197.55599 -197.55599 -0.033593558 -0.031171586 0.013423792 -0.08303288 -197.55599 0 1287000 -197.55599 -197.55599 0.0013204922 -0.0039882168 -0.0046694322 0.012619126 -197.55599 0 1287100 -197.55599 -197.55599 0.0092121481 0.0057916488 0.0032948504 0.018549945 -197.55599 0 1287200 -197.55599 -197.55599 0.001769672 0.0017156427 0.0042578979 -0.00066452464 -197.55599 0 1287300 -197.55599 -197.55599 -0.00035747168 -0.00071949803 -0.00047030777 0.00011739076 -197.55599 0 1287400 -197.55599 -197.55599 4.1966571e-05 -4.6807619e-06 3.9885828e-05 9.0694646e-05 -197.55599 0 1287500 -197.55599 -197.55599 -1.3439652e-08 -1.5335433e-08 -2.0662017e-08 -4.3215062e-09 -197.55599 0 1287600 -197.55599 -197.55599 2.569136e-08 3.0017322e-08 -5.2000703e-09 5.2256829e-08 -197.55599 0 1287700 -197.55599 -197.55599 -5.8340246e-09 -1.324661e-08 -1.2590478e-08 8.3350135e-09 -197.55599 0 1287716 -197.55599 -197.55599 -5.9493484e-09 -1.224399e-09 -6.9233551e-09 -9.7002913e-09 -197.55599 0 Loop time of 33.1037 on 1 procs for 1288 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.555611386 -197.555986249 -197.555986249 Force two-norm initial, final = 0.240046 4.9178e-11 Force max component initial, final = 0.218487 3.96162e-11 Final line search alpha, max atom move = 1 3.96162e-11 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.789 | 29.789 | 29.789 | 0.0 | 89.99 Neigh | 1.4575 | 1.4575 | 1.4575 | 0.0 | 4.40 Comm | 0.58967 | 0.58967 | 0.58967 | 0.0 | 1.78 Output | 0.00063133 | 0.00063133 | 0.00063133 | 0.0 | 0.00 Modify | 0.019601 | 0.019601 | 0.019601 | 0.0 | 0.06 Other | | 1.248 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 214 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287716 -197.59394 -197.59394 -13.160786 30.621634 5.9811658 -76.085159 -197.59394 0 1287800 -197.59466 -197.59466 0.0088808448 2.0856877 -2.7253522 0.66630712 -197.59466 0 1287900 -197.59468 -197.59468 -2.0487235 -3.6585126 -1.0002684 -1.4873893 -197.59468 0 1288000 -197.59469 -197.59469 -0.060159751 -0.05031815 -0.028366999 -0.10179411 -197.59469 0 1288100 -197.59469 -197.59469 0.10636356 0.25327451 0.20765638 -0.14184021 -197.59469 0 1288200 -197.59469 -197.59469 0.0010231943 0.019904604 0.018032881 -0.034867902 -197.59469 0 1288300 -197.59469 -197.59469 0.049704195 0.15407371 0.14878161 -0.15374274 -197.59469 0 1288400 -197.59469 -197.59469 0.0032131695 0.005621605 0.0062607536 -0.00224285 -197.59469 0 1288500 -197.59469 -197.59469 -2.5640472e-05 0.00012959287 0.00032096288 -0.00052747716 -197.59469 0 1288600 -197.59469 -197.59469 -1.6102652e-06 -1.80525e-06 -2.0018909e-06 -1.0236547e-06 -197.59469 0 1288672 -197.59469 -197.59469 -1.4263196e-08 -1.7721623e-08 2.0380231e-08 -4.5448195e-08 -197.59469 0 Loop time of 25.0909 on 1 procs for 956 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.593935269 -197.594692453 -197.594692453 Force two-norm initial, final = 0.340598 2.17975e-10 Force max component initial, final = 0.310683 1.85597e-10 Final line search alpha, max atom move = 1 1.85597e-10 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.031 | 22.031 | 22.031 | 0.0 | 87.81 Neigh | 1.5202 | 1.5202 | 1.5202 | 0.0 | 6.06 Comm | 0.4404 | 0.4404 | 0.4404 | 0.0 | 1.76 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.0025251 | 0.0025251 | 0.0025251 | 0.0 | 0.01 Other | | 1.096 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 228 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288672 -197.64314 -197.64314 -17.813531 37.401665 6.0511531 -96.893411 -197.64314 0 1288700 -197.64424 -197.64424 1.3260471 5.0742006 12.780831 -13.87689 -197.64424 0 1288800 -197.64436 -197.64436 0.61857901 1.6512778 1.657261 -1.4528017 -197.64436 0 1288900 -197.64438 -197.64438 1.0318113 1.6386581 1.6899136 -0.23313766 -197.64438 0 1289000 -197.64439 -197.64439 -0.83249842 -1.5040151 -0.45272523 -0.54075494 -197.64439 0 1289100 -197.64439 -197.64439 0.0054515876 0.025687315 -0.022672594 0.013340042 -197.64439 0 1289200 -197.64439 -197.64439 -0.065747421 -0.13281449 -0.043815075 -0.020612701 -197.64439 0 1289300 -197.64439 -197.64439 0.031813471 0.019094279 0.034593993 0.041752141 -197.64439 0 1289400 -197.64439 -197.64439 0.0008107188 -0.0023968749 -0.002481689 0.0073107203 -197.64439 0 1289497 -197.64439 -197.64439 -0.00052949153 0.00029342858 0.00094035762 -0.0028222608 -197.64439 0 Loop time of 22.748 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.643141417 -197.644386674 -197.644386674 Force two-norm initial, final = 0.430924 1.31481e-05 Force max component initial, final = 0.395589 1.15237e-05 Final line search alpha, max atom move = 1 1.15237e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.296 | 19.296 | 19.296 | 0.0 | 84.82 Neigh | 2.1477 | 2.1477 | 2.1477 | 0.0 | 9.44 Comm | 0.40926 | 0.40926 | 0.40926 | 0.0 | 1.80 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0022082 | 0.0022082 | 0.0022082 | 0.0 | 0.01 Other | | 0.8925 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 344 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289497 -197.70218 -197.70218 -19.70442 44.899716 10.008921 -114.0219 -197.70218 0 1289500 -197.70246 -197.70246 -12.319847 -34.075892 63.833606 -66.717254 -197.70246 0 1289600 -197.70386 -197.70386 -4.6181187 -6.0537251 -3.4904029 -4.3102282 -197.70386 0 1289700 -197.7039 -197.7039 -2.0460115 -3.1650813 -3.66789 0.69493684 -197.7039 0 1289800 -197.70393 -197.70393 0.18086451 0.96380674 1.9530169 -2.3742301 -197.70393 0 1289900 -197.70395 -197.70395 -0.014025253 0.087896126 0.083018961 -0.21299085 -197.70395 0 1290000 -197.70395 -197.70395 -0.21576688 -0.24748115 -0.26744914 -0.13237036 -197.70395 0 1290100 -197.70395 -197.70395 0.042895941 0.094623758 0.15716419 -0.12310013 -197.70395 0 1290200 -197.70395 -197.70395 -0.0044862194 0.094345744 -0.072662743 -0.035141659 -197.70395 0 1290300 -197.70395 -197.70395 -0.0072662901 -0.011506598 0.0034263306 -0.013718603 -197.70395 0 1290400 -197.70395 -197.70395 -0.0025125937 -0.0074615438 -0.0071310084 0.0070547709 -197.70395 0 1290500 -197.70395 -197.70395 -0.010102664 -0.0029977481 -0.012977657 -0.014332586 -197.70395 0 1290600 -197.70395 -197.70395 0.0067651386 0.030859185 0.0021523795 -0.012716149 -197.70395 0 1290700 -197.70395 -197.70395 -0.0014493399 -0.0013446674 -0.0028640449 -0.00013930731 -197.70395 0 1290800 -197.70395 -197.70395 5.3870585e-05 7.7702423e-05 2.0738142e-05 6.3171189e-05 -197.70395 0 1290900 -197.70395 -197.70395 -4.0675603e-06 -1.076544e-06 -4.2109277e-06 -6.9152092e-06 -197.70395 0 1291000 -197.70395 -197.70395 1.7603886e-08 4.4665617e-08 -9.4486953e-09 1.7594737e-08 -197.70395 0 1291030 -197.70395 -197.70395 -5.2365594e-10 -4.6210351e-10 -8.2046782e-10 -2.8839648e-10 -197.70395 0 Loop time of 41.3556 on 1 procs for 1533 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.702175243 -197.703950902 -197.703950902 Force two-norm initial, final = 0.50922 5.69152e-12 Force max component initial, final = 0.465424 3.34849e-12 Final line search alpha, max atom move = 1 3.34849e-12 Iterations, force evaluations = 1533 3066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.566 | 35.566 | 35.566 | 0.0 | 86.00 Neigh | 3.3837 | 3.3837 | 3.3837 | 0.0 | 8.18 Comm | 0.86701 | 0.86701 | 0.86701 | 0.0 | 2.10 Output | 0.00080013 | 0.00080013 | 0.00080013 | 0.0 | 0.00 Modify | 0.02013 | 0.02013 | 0.02013 | 0.0 | 0.05 Other | | 1.518 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 521 Dangerous builds = 431 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291030 -197.76956 -197.76956 -22.512483 47.787517 12.839027 -128.16399 -197.76956 0 1291100 -197.77175 -197.77175 -3.0912112 -4.314522 -3.3202685 -1.638843 -197.77175 0 1291200 -197.77184 -197.77184 -0.53787402 -1.0081407 -0.83239622 0.22691488 -197.77184 0 1291300 -197.77185 -197.77185 0.17847602 0.080830188 0.3865441 0.068053787 -197.77185 0 1291400 -197.77185 -197.77185 -0.40988944 -0.34746408 -0.38222324 -0.49998101 -197.77185 0 1291500 -197.77186 -197.77186 -0.10138248 -0.058527902 -0.065953108 -0.17966643 -197.77186 0 1291600 -197.77186 -197.77186 -0.22034013 -0.14135018 -0.13462516 -0.38504504 -197.77186 0 1291700 -197.77186 -197.77186 -0.13753372 -0.092007736 -0.087601492 -0.23299193 -197.77186 0 1291800 -197.77186 -197.77186 0.016168259 0.011090555 0.052674044 -0.015259822 -197.77186 0 1291900 -197.77186 -197.77186 0.0026467806 0.017951305 -0.0019607355 -0.0080502278 -197.77186 0 1292000 -197.77186 -197.77186 0.0044518113 0.0046867472 0.0072439028 0.0014247838 -197.77186 0 1292100 -197.77186 -197.77186 -0.004555943 -0.00318766 -0.0055717958 -0.0049083731 -197.77186 0 1292200 -197.77186 -197.77186 0.0019800544 0.0011724996 0.0044152144 0.00035244934 -197.77186 0 1292300 -197.77186 -197.77186 -0.00065407169 -0.00056112751 0.00066882855 -0.0020699161 -197.77186 0 1292400 -197.77186 -197.77186 0.00025583004 0.0011379231 0.00031559895 -0.00068603195 -197.77186 0 1292468 -197.77186 -197.77186 -0.00014213009 -0.00011286089 -0.00016703744 -0.00014649195 -197.77186 0 Loop time of 37.1387 on 1 procs for 1438 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.769559668 -197.771855386 -197.771855386 Force two-norm initial, final = 0.569081 2.21459e-06 Force max component initial, final = 0.523029 6.81533e-07 Final line search alpha, max atom move = 0.5 3.40766e-07 Iterations, force evaluations = 1438 2874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.074 | 33.074 | 33.074 | 0.0 | 89.06 Neigh | 1.6784 | 1.6784 | 1.6784 | 0.0 | 4.52 Comm | 0.63953 | 0.63953 | 0.63953 | 0.0 | 1.72 Output | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.00 Modify | 0.0040014 | 0.0040014 | 0.0040014 | 0.0 | 0.01 Other | | 1.742 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 248 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1292468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292468 -197.84334 -197.84334 -24.330055 48.573881 16.359168 -137.92321 -197.84334 0 1292500 -197.84567 -197.84567 -3.8165321 11.998082 -10.83252 -12.615158 -197.84567 0 1292600 -197.846 -197.846 2.1167595 2.7607367 4.5010386 -0.91149673 -197.846 0 1292700 -197.84606 -197.84606 -0.1232514 1.7016534 -1.3360636 -0.73534401 -197.84606 0 1292800 -197.84607 -197.84607 0.032465863 0.39756308 -0.36338927 0.063223781 -197.84607 0 1292900 -197.84608 -197.84608 -0.12210812 0.16889426 0.35995169 -0.89517031 -197.84608 0 1293000 -197.84608 -197.84608 -0.21634478 -0.06180035 -0.1480051 -0.43922888 -197.84608 0 1293100 -197.84608 -197.84608 -0.22059836 -0.15638338 -0.10914461 -0.3962671 -197.84608 0 1293200 -197.84608 -197.84608 -0.14900518 -0.16602682 -0.06756612 -0.21342258 -197.84608 0 1293300 -197.84608 -197.84608 0.1719933 0.1565603 0.20816834 0.15125125 -197.84608 0 1293400 -197.84608 -197.84608 0.02919477 0.04659476 0.069930684 -0.028941135 -197.84608 0 1293500 -197.84608 -197.84608 0.023414469 0.0096490297 0.032350239 0.028244139 -197.84608 0 1293525 -197.84608 -197.84608 -8.8742746e-07 -4.802488e-05 3.4469908e-05 1.089269e-05 -197.84608 0 Loop time of 27.9177 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.84333561 -197.846078759 -197.846078759 Force two-norm initial, final = 0.609578 5.58075e-06 Force max component initial, final = 0.562713 1.22629e-06 Final line search alpha, max atom move = 0.5 6.13144e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.501 | 24.501 | 24.501 | 0.0 | 87.76 Neigh | 1.8604 | 1.8604 | 1.8604 | 0.0 | 6.66 Comm | 0.46778 | 0.46778 | 0.46778 | 0.0 | 1.68 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.00 Modify | 0.0024874 | 0.0024874 | 0.0024874 | 0.0 | 0.01 Other | | 1.085 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 276 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1293525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293525 -197.921 -197.921 -25.512838 46.448504 19.878739 -142.86576 -197.921 0 1293600 -197.92376 -197.92376 -5.9257039 -11.239414 -2.2237874 -4.3139107 -197.92376 0 1293700 -197.92397 -197.92397 2.2598903 -1.4868789 4.5909488 3.675601 -197.92397 0 1293800 -197.92402 -197.92402 0.43366155 -0.9850248 0.49489806 1.7911114 -197.92402 0 1293900 -197.92402 -197.92402 0.23356587 -0.0017086802 0.10681007 0.59559622 -197.92402 0 1294000 -197.92402 -197.92402 -0.33199906 -0.2682286 -0.42428238 -0.30348619 -197.92402 0 1294100 -197.92402 -197.92402 -0.21514099 -0.28623607 -0.17807406 -0.18111285 -197.92402 0 1294200 -197.92402 -197.92402 -0.13446496 -0.091459924 -0.030340565 -0.2815944 -197.92402 0 1294300 -197.92402 -197.92402 0.012584309 0.016764708 0.020787703 0.0002005164 -197.92402 0 1294400 -197.92402 -197.92402 0.0027121545 0.0052025796 0.0020230515 0.00091083239 -197.92402 0 1294500 -197.92402 -197.92402 -0.0026333605 -0.011944667 -0.0073333446 0.011377931 -197.92402 0 1294600 -197.92402 -197.92402 0.0033968295 -0.0038499997 0.0030184581 0.01102203 -197.92402 0 1294700 -197.92402 -197.92402 -0.00034796158 -0.00051761644 -0.0010576627 0.00053139435 -197.92402 0 1294800 -197.92402 -197.92402 -0.0022950788 -0.0020943804 -0.0010482606 -0.0037425953 -197.92402 0 1294900 -197.92402 -197.92402 -0.00031930104 0.0011798866 -0.00016805293 -0.0019697368 -197.92402 0 1295000 -197.92402 -197.92402 -3.4004052e-05 3.9360036e-05 -8.9693555e-05 -5.1678636e-05 -197.92402 0 1295100 -197.92402 -197.92402 -1.5353815e-05 -5.0012979e-05 5.7279542e-05 -5.3328008e-05 -197.92402 0 1295165 -197.92402 -197.92402 3.5726954e-05 6.0064948e-05 3.159692e-05 1.5518994e-05 -197.92402 0 Loop time of 41.8223 on 1 procs for 1640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.920995224 -197.924022498 -197.924022498 Force two-norm initial, final = 0.627898 3.45343e-07 Force max component initial, final = 0.582723 2.44862e-07 Final line search alpha, max atom move = 1 2.44862e-07 Iterations, force evaluations = 1640 3278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.702 | 37.702 | 37.702 | 0.0 | 90.15 Neigh | 1.8361 | 1.8361 | 1.8361 | 0.0 | 4.39 Comm | 0.70319 | 0.70319 | 0.70319 | 0.0 | 1.68 Output | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.00 Modify | 0.0036805 | 0.0036805 | 0.0036805 | 0.0 | 0.01 Other | | 1.577 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 241 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295165 -197.99946 -197.99946 -26.463436 40.218428 23.766844 -143.37558 -197.99946 0 1295200 -198.00216 -198.00216 10.963422 8.4352115 9.0735159 15.38154 -198.00216 0 1295300 -198.00249 -198.00249 -0.17436001 -1.1510549 2.7464276 -2.1184528 -198.00249 0 1295400 -198.00257 -198.00257 -0.78608712 -1.1763582 -0.65979467 -0.52210847 -198.00257 0 1295500 -198.00258 -198.00258 0.84401125 1.8373877 1.5001403 -0.80549416 -198.00258 0 1295600 -198.00258 -198.00258 0.45415461 -0.29235658 0.022505167 1.6323152 -198.00258 0 1295700 -198.00258 -198.00258 -0.14334372 -0.08217536 -0.078501098 -0.26935469 -198.00258 0 1295800 -198.00258 -198.00258 -0.093834518 -0.076729125 -0.056721855 -0.14805257 -198.00258 0 1295900 -198.00258 -198.00258 0.053610293 0.084587512 0.090843004 -0.014599638 -198.00258 0 1296000 -198.00258 -198.00258 0.070948477 0.034918362 0.091080824 0.086846243 -198.00258 0 1296100 -198.00258 -198.00258 0.0016776901 0.00095694856 0.0070513463 -0.0029752244 -198.00258 0 1296200 -198.00258 -198.00258 0.016504113 0.030145795 0.0030830997 0.016283445 -198.00258 0 1296300 -198.00258 -198.00258 -2.962585e-05 -1.0452022e-05 -1.1531432e-05 -6.6894097e-05 -198.00258 0 1296400 -198.00258 -198.00258 -1.9122974e-07 1.6053378e-06 1.709644e-06 -3.8886711e-06 -198.00258 0 1296500 -198.00258 -198.00258 4.3904675e-07 -3.0721127e-06 -2.4911817e-06 6.8804346e-06 -198.00258 0 1296560 -198.00258 -198.00258 2.3137375e-07 8.9787622e-07 7.1489924e-07 -9.1865422e-07 -198.00258 0 Loop time of 36.0251 on 1 procs for 1395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.999463419 -198.002581115 -198.002581115 Force two-norm initial, final = 0.62483 6.80554e-09 Force max component initial, final = 0.584642 3.74699e-09 Final line search alpha, max atom move = 1 3.74699e-09 Iterations, force evaluations = 1395 2787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.267 | 32.267 | 32.267 | 0.0 | 89.57 Neigh | 1.747 | 1.747 | 1.747 | 0.0 | 4.85 Comm | 0.54676 | 0.54676 | 0.54676 | 0.0 | 1.52 Output | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.00 Modify | 0.0035243 | 0.0035243 | 0.0035243 | 0.0 | 0.01 Other | | 1.46 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 274 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296560 -198.07516 -198.07516 -23.988267 30.666569 29.385635 -132.01701 -198.07516 0 1296600 -198.07774 -198.07774 0.55104081 -0.46220408 -2.0646652 4.1799917 -198.07774 0 1296700 -198.07795 -198.07795 -0.2753927 1.5243377 2.3582929 -4.7088086 -198.07795 0 1296800 -198.07801 -198.07801 -2.2134286 -1.2098763 -2.5971715 -2.833238 -198.07801 0 1296900 -198.07805 -198.07805 1.0511829 -0.89850508 0.7534607 3.2985932 -198.07805 0 1297000 -198.07805 -198.07805 0.32432993 0.51248347 0.59040121 -0.12989488 -198.07805 0 1297100 -198.07805 -198.07805 0.14777269 0.28338685 0.25863651 -0.098705304 -198.07805 0 1297200 -198.07805 -198.07805 0.056339624 0.11740259 0.1329314 -0.081315119 -198.07805 0 1297300 -198.07805 -198.07805 -0.0270409 -0.062333275 -0.052991661 0.034202236 -198.07805 0 1297400 -198.07805 -198.07805 0.10990382 0.0070662409 0.10952073 0.21312449 -198.07805 0 1297500 -198.07805 -198.07805 0.039801636 -0.047643851 0.018016432 0.14903233 -198.07805 0 1297600 -198.07805 -198.07805 -0.19446952 -0.31873855 -0.24767902 -0.016990996 -198.07805 0 1297700 -198.07805 -198.07805 0.029824757 0.064819454 0.03641246 -0.011757642 -198.07805 0 1297800 -198.07805 -198.07805 -0.085614426 -0.086576469 -0.16566324 -0.0046035649 -198.07805 0 1297900 -198.07805 -198.07805 0.0090789721 0.012090805 -0.0065867865 0.021732898 -198.07805 0 1298000 -198.07805 -198.07805 0.0036329052 0.0043649835 0.0019018211 0.0046319112 -198.07805 0 1298100 -198.07805 -198.07805 -0.0018356703 -0.0037463841 -0.0056535255 0.0038928989 -198.07805 0 1298126 -198.07805 -198.07805 2.3547697e-05 -3.2875885e-05 8.1082532e-05 2.2436443e-05 -198.07805 0 Loop time of 40.8015 on 1 procs for 1566 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.075164308 -198.07804988 -198.07804988 Force two-norm initial, final = 0.575209 1.62715e-06 Force max component initial, final = 0.538182 3.6698e-07 Final line search alpha, max atom move = 0.5 1.8349e-07 Iterations, force evaluations = 1566 3131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.951 | 35.951 | 35.951 | 0.0 | 88.11 Neigh | 2.6071 | 2.6071 | 2.6071 | 0.0 | 6.39 Comm | 0.63021 | 0.63021 | 0.63021 | 0.0 | 1.54 Output | 0.012958 | 0.012958 | 0.012958 | 0.0 | 0.03 Modify | 0.0040801 | 0.0040801 | 0.0040801 | 0.0 | 0.01 Other | | 1.596 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 362 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298126 -198.14414 -198.14414 -20.611367 18.20125 36.953906 -116.98926 -198.14414 0 1298200 -198.14626 -198.14626 -1.7279353 5.102386 -11.119118 0.83292587 -198.14626 0 1298300 -198.14642 -198.14642 0.21400415 0.65480059 0.65197557 -0.66476371 -198.14642 0 1298400 -198.14647 -198.14647 -0.82576585 -0.70354913 -0.97918976 -0.79455867 -198.14647 0 1298500 -198.14647 -198.14647 0.92821758 1.1872659 -0.13458852 1.7319754 -198.14647 0 1298600 -198.14648 -198.14648 0.4073683 0.10177188 0.20886378 0.91146924 -198.14648 0 1298700 -198.14648 -198.14648 0.29650768 0.1481783 0.14458328 0.59676147 -198.14648 0 1298800 -198.14648 -198.14648 -0.066272898 -0.14391678 -0.15237086 0.097468945 -198.14648 0 1298900 -198.14648 -198.14648 0.028233206 0.010306701 0.0039934509 0.070399467 -198.14648 0 1299000 -198.14648 -198.14648 0.014713352 -0.019174016 0.036306472 0.027007599 -198.14648 0 1299100 -198.14648 -198.14648 0.00040534896 0.0015297408 -0.00083462099 0.00052092712 -198.14648 0 1299200 -198.14648 -198.14648 6.8637612e-06 6.2667968e-06 6.8792469e-06 7.4452398e-06 -198.14648 0 1299249 -198.14648 -198.14648 -2.8549755e-07 -4.7200865e-07 -1.3944649e-07 -2.4503752e-07 -198.14648 0 Loop time of 29.3504 on 1 procs for 1123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.144139634 -198.146477185 -198.146477185 Force two-norm initial, final = 0.514586 4.95027e-09 Force max component initial, final = 0.476864 1.92331e-09 Final line search alpha, max atom move = 0.5 9.61655e-10 Iterations, force evaluations = 1123 2246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.122 | 26.122 | 26.122 | 0.0 | 89.00 Neigh | 1.6415 | 1.6415 | 1.6415 | 0.0 | 5.59 Comm | 0.49799 | 0.49799 | 0.49799 | 0.0 | 1.70 Output | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.00 Modify | 0.031559 | 0.031559 | 0.031559 | 0.0 | 0.11 Other | | 1.057 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 266 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299249 -198.20239 -198.20239 -16.569795 3.0435197 43.911153 -96.664059 -198.20239 0 1299300 -198.20393 -198.20393 0.19058404 -2.5851927 1.8178617 1.3390832 -198.20393 0 1299400 -198.20402 -198.20402 0.45658089 0.25656662 0.58230181 0.53087424 -198.20402 0 1299500 -198.20405 -198.20405 0.11766248 -0.24169567 -0.20120761 0.79589072 -198.20405 0 1299600 -198.20405 -198.20405 -0.078193271 -0.13449187 -0.12953839 0.029450448 -198.20405 0 1299700 -198.20405 -198.20405 -0.27783489 -0.17899127 -0.14158963 -0.51292378 -198.20405 0 1299800 -198.20405 -198.20405 0.1564977 0.42064194 -0.40926484 0.458116 -198.20405 0 1299900 -198.20405 -198.20405 0.18005645 0.1853235 0.18381483 0.17103102 -198.20405 0 1300000 -198.20405 -198.20405 0.0030915911 0.0041708301 -6.8732086e-05 0.0051726753 -198.20405 0 1300100 -198.20405 -198.20405 0.0051293264 0.012987813 -0.0066099285 0.0090100946 -198.20405 0 1300200 -198.20405 -198.20405 0.0046623477 0.010251283 -0.0044882863 0.0082240465 -198.20405 0 1300300 -198.20405 -198.20405 0.0040174424 0.0080915555 -0.0038951283 0.0078559 -198.20405 0 1300357 -198.20405 -198.20405 -0.0045358178 -0.005585664 -0.0030132343 -0.005008555 -198.20405 0 Loop time of 28.1802 on 1 procs for 1108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.202393687 -198.204051382 -198.204051382 Force two-norm initial, final = 0.440333 3.30147e-05 Force max component initial, final = 0.393936 2.27587e-05 Final line search alpha, max atom move = 1 2.27587e-05 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.326 | 25.326 | 25.326 | 0.0 | 89.87 Neigh | 1.215 | 1.215 | 1.215 | 0.0 | 4.31 Comm | 0.51437 | 0.51437 | 0.51437 | 0.0 | 1.83 Output | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.00 Modify | 0.0029519 | 0.0029519 | 0.0029519 | 0.0 | 0.01 Other | | 1.121 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 166 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300357 -198.24675 -198.24675 -12.110349 -14.034163 49.696408 -71.993293 -198.24675 0 1300400 -198.24763 -198.24763 -5.2787099 -4.1211724 -12.499771 0.78481418 -198.24763 0 1300500 -198.24772 -198.24772 -0.10826425 -0.80964005 -1.5004191 1.9852663 -198.24772 0 1300600 -198.24774 -198.24774 1.178195 1.3311926 1.0321575 1.1712349 -198.24774 0 1300700 -198.24775 -198.24775 0.48301789 0.10916147 0.21990709 1.1199851 -198.24775 0 1300800 -198.24775 -198.24775 0.18453699 0.11799304 0.097083768 0.33853417 -198.24775 0 1300900 -198.24775 -198.24775 0.18955047 0.14301955 0.14155259 0.28407928 -198.24775 0 1301000 -198.24775 -198.24775 -0.0014063679 0.0047183106 0.026512998 -0.035450413 -198.24775 0 1301100 -198.24775 -198.24775 0.042998417 0.071769506 0.023995187 0.033230558 -198.24775 0 1301200 -198.24775 -198.24775 -4.1146122e-05 0.00014966816 0.00011544787 -0.0003885544 -198.24775 0 1301294 -198.24775 -198.24775 -2.3357545e-05 -6.6647123e-06 -9.8340986e-06 -5.3573824e-05 -198.24775 0 Loop time of 23.9092 on 1 procs for 937 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.246753415 -198.247747311 -198.247747311 Force two-norm initial, final = 0.366233 2.23912e-07 Force max component initial, final = 0.293349 2.18338e-07 Final line search alpha, max atom move = 1 2.18338e-07 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.608 | 21.608 | 21.608 | 0.0 | 90.37 Neigh | 0.99112 | 0.99112 | 0.99112 | 0.0 | 4.15 Comm | 0.33657 | 0.33657 | 0.33657 | 0.0 | 1.41 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.0023265 | 0.0023265 | 0.0023265 | 0.0 | 0.01 Other | | 0.9708 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 158 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 : 1301294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301294 -198.27548 -198.27548 -6.6502321 -29.24206 53.968998 -44.677634 -198.27548 0 1301300 -198.27578 -198.27578 -5.4596204 -11.242467 10.633068 -15.769462 -198.27578 0 1301400 -198.27591 -198.27591 -0.16742458 -1.1819652 -0.25505226 0.93474373 -198.27591 0 1301500 -198.27592 -198.27592 -0.12034649 -0.012051208 0.061806654 -0.4107949 -198.27592 0 1301600 -198.27592 -198.27592 -0.61890282 -0.0051345655 -0.47527264 -1.3763013 -198.27592 0 1301700 -198.27592 -198.27592 0.15953098 0.20159717 0.2039362 0.073059569 -198.27592 0 1301800 -198.27592 -198.27592 0.24196911 0.39791743 0.064340679 0.26364921 -198.27592 0 1301900 -198.27592 -198.27592 -0.13107607 -0.23583875 -0.22357753 0.066188068 -198.27592 0 1302000 -198.27592 -198.27592 -0.38151064 -0.32047916 -0.26737064 -0.55668212 -198.27592 0 1302100 -198.27592 -198.27592 0.074327156 0.15056667 0.14596565 -0.07355085 -198.27592 0 1302200 -198.27592 -198.27592 0.13613208 0.26204798 0.25439718 -0.10804893 -198.27592 0 1302300 -198.27592 -198.27592 0.047918206 0.10854039 0.11194631 -0.076732076 -198.27592 0 1302400 -198.27592 -198.27592 0.065797997 0.033130003 0.030369258 0.13389473 -198.27592 0 1302500 -198.27592 -198.27592 -0.0011248766 0.0070987658 0.009398485 -0.019871881 -198.27592 0 1302600 -198.27592 -198.27592 -0.0073215634 -0.0043504081 -0.0084628894 -0.0091513927 -198.27592 0 1302700 -198.27592 -198.27592 -0.00033538418 -0.012832203 0.010274815 0.0015512358 -198.27592 0 1302800 -198.27592 -198.27592 -1.3204077e-05 -1.8518488e-05 -9.4383153e-06 -1.1655427e-05 -198.27592 0 1302900 -198.27592 -198.27592 -7.2462302e-09 4.8944679e-08 -8.5820207e-08 1.5136838e-08 -198.27592 0 1303000 -198.27592 -198.27592 3.7950386e-10 -4.944355e-10 1.8457843e-09 -2.1283725e-10 -198.27592 0 1303096 -198.27592 -198.27592 -1.7176906e-09 -7.5407748e-10 -3.769989e-09 -6.2900526e-10 -198.27592 0 Loop time of 44.7873 on 1 procs for 1802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.275478343 -198.275922774 -198.275922774 Force two-norm initial, final = 0.3119 1.66353e-11 Force max component initial, final = 0.219879 1.53518e-11 Final line search alpha, max atom move = 1 1.53518e-11 Iterations, force evaluations = 1802 3604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.15 | 41.15 | 41.15 | 0.0 | 91.88 Neigh | 0.88381 | 0.88381 | 0.88381 | 0.0 | 1.97 Comm | 0.76383 | 0.76383 | 0.76383 | 0.0 | 1.71 Output | 0.00087619 | 0.00087619 | 0.00087619 | 0.0 | 0.00 Modify | 0.00439 | 0.00439 | 0.00439 | 0.0 | 0.01 Other | | 1.984 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 140 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 : 1303096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303096 -198.28849 -198.28849 -5.5233582 -45.374214 54.241907 -25.437768 -198.28849 0 1303100 -198.28856 -198.28856 3.1044137 -8.0231792 9.5880859 7.7483342 -198.28856 0 1303200 -198.28865 -198.28865 0.49890908 0.12743794 0.65459693 0.71469238 -198.28865 0 1303300 -198.28865 -198.28865 -0.057694037 0.43321391 0.023049692 -0.62934571 -198.28865 0 1303400 -198.28865 -198.28865 0.12338791 0.15568113 0.13296808 0.081514521 -198.28865 0 1303500 -198.28865 -198.28865 -0.024698926 -0.036312012 -0.031742658 -0.0060421093 -198.28865 0 1303600 -198.28865 -198.28865 -0.0041161023 -0.0056210808 -0.0069897874 0.00026256127 -198.28865 0 1303700 -198.28865 -198.28865 6.2096111e-05 0.031186739 -0.013473465 -0.017526986 -198.28865 0 1303800 -198.28865 -198.28865 -2.8676003e-05 0.0020751158 -0.0021084375 -5.2706305e-05 -198.28865 0 1303851 -198.28865 -198.28865 -8.7786071e-06 -5.369526e-06 -1.7334824e-05 -3.6314717e-06 -198.28865 0 Loop time of 18.8212 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.288489733 -198.288651833 -198.288651833 Force two-norm initial, final = 0.306742 2.48108e-06 Force max component initial, final = 0.220957 6.28794e-07 Final line search alpha, max atom move = 0.5 3.14397e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.54 | 17.54 | 17.54 | 0.0 | 93.19 Neigh | 0.2966 | 0.2966 | 0.2966 | 0.0 | 1.58 Comm | 0.19397 | 0.19397 | 0.19397 | 0.0 | 1.03 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0022435 | 0.0022435 | 0.0022435 | 0.0 | 0.01 Other | | 0.7884 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303851 -198.28763 -198.28763 0.8254839 -59.671273 58.106795 4.040929 -198.28763 0 1303900 -198.28772 -198.28772 0.53074638 0.42941852 0.46695007 0.69587055 -198.28772 0 1304000 -198.28772 -198.28772 -0.032338223 -0.068805927 -0.10848633 0.080277589 -198.28772 0 1304100 -198.28772 -198.28772 0.030555162 0.048533046 0.016156112 0.026976326 -198.28772 0 1304200 -198.28772 -198.28772 -0.0079815299 -0.011353618 -0.013310093 0.00071912034 -198.28772 0 1304203 -198.28772 -198.28772 0.00015452893 -0.00076531342 -0.00065831299 0.0018872132 -198.28772 0 Loop time of 8.64552 on 1 procs for 352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.287628415 -198.287723096 -198.287723096 Force two-norm initial, final = 0.3397 1.21702e-05 Force max component initial, final = 0.243061 7.68719e-06 Final line search alpha, max atom move = 1 7.68719e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0933 | 8.0933 | 8.0933 | 0.0 | 93.61 Neigh | 0.0057471 | 0.0057471 | 0.0057471 | 0.0 | 0.07 Comm | 0.12482 | 0.12482 | 0.12482 | 0.0 | 1.44 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.00 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.01 Other | | 0.4205 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1304203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304203 -198.27592 -198.27592 3.4539886 -67.634282 58.819651 19.176596 -198.27592 0 1304300 -198.27609 -198.27609 -0.42244996 0.29785561 0.22300095 -1.7882064 -198.27609 0 1304400 -198.2761 -198.2761 1.652763 1.6759751 2.003599 1.278715 -198.2761 0 1304500 -198.2761 -198.2761 -0.024531386 -0.0027696521 -0.0070876102 -0.063736895 -198.2761 0 1304600 -198.2761 -198.2761 -0.0035208968 0.02527225 -0.023116304 -0.012718636 -198.2761 0 1304700 -198.2761 -198.2761 -0.0048818101 0.0014492021 0.0074776572 -0.02357229 -198.2761 0 1304800 -198.2761 -198.2761 -0.0092811425 -0.0090494524 -0.013779089 -0.0050148857 -198.2761 0 1304900 -198.2761 -198.2761 -0.0047066357 -0.006086027 -0.0050842941 -0.0029495859 -198.2761 0 1305000 -198.2761 -198.2761 -0.00017869526 -9.4559922e-05 -0.00029960732 -0.00014191853 -198.2761 0 1305100 -198.2761 -198.2761 1.1946492e-05 4.1825308e-06 4.2886187e-05 -1.1229243e-05 -198.2761 0 1305200 -198.2761 -198.2761 3.1911952e-07 -2.2282863e-06 -6.9061692e-06 1.0091814e-05 -198.2761 0 1305300 -198.2761 -198.2761 -2.6836117e-07 -2.5285847e-07 -3.3693371e-07 -2.1529134e-07 -198.2761 0 1305400 -198.2761 -198.2761 1.1394605e-08 -1.1197313e-08 1.2483833e-08 3.2897294e-08 -198.2761 0 1305439 -198.2761 -198.2761 -4.6818079e-09 -1.0583416e-08 -1.7507749e-09 -1.7112325e-09 -198.2761 0 Loop time of 30.4841 on 1 procs for 1236 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.275919373 -198.276097869 -198.276097869 Force two-norm initial, final = 0.373784 4.66488e-11 Force max component initial, final = 0.275499 4.31292e-11 Final line search alpha, max atom move = 1 4.31292e-11 Iterations, force evaluations = 1236 2471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.596 | 28.596 | 28.596 | 0.0 | 93.81 Neigh | 0.34363 | 0.34363 | 0.34363 | 0.0 | 1.13 Comm | 0.48161 | 0.48161 | 0.48161 | 0.0 | 1.58 Output | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.00 Modify | 0.0034878 | 0.0034878 | 0.0034878 | 0.0 | 0.01 Other | | 1.058 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 1305439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305439 -198.25703 -198.25703 3.4649219 -69.977891 52.86579 27.506867 -198.25703 0 1305500 -198.25728 -198.25728 0.21967355 -0.44519796 0.17453888 0.92967974 -198.25728 0 1305600 -198.25729 -198.25729 0.069417108 0.06440853 0.10640106 0.037441737 -198.25729 0 1305700 -198.25729 -198.25729 -0.004313016 0.027763446 -0.025779192 -0.014923303 -198.25729 0 1305800 -198.25729 -198.25729 -0.015393284 0.0052428452 -0.0040070308 -0.047415665 -198.25729 0 1305900 -198.25729 -198.25729 0.029189825 0.04572601 0.021136401 0.020707063 -198.25729 0 1306000 -198.25729 -198.25729 0.00010297208 -0.0024809802 0.0019384575 0.00085143892 -198.25729 0 1306100 -198.25729 -198.25729 -0.000145077 -0.00013239857 -0.00045930914 0.00015647671 -198.25729 0 1306134 -198.25729 -198.25729 -1.1728959e-05 -8.1962193e-06 -7.4147263e-06 -1.9575932e-05 -198.25729 0 Loop time of 17.5041 on 1 procs for 695 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.257025096 -198.257288501 -198.257288501 Force two-norm initial, final = 0.375412 1.44557e-07 Force max component initial, final = 0.285052 7.9735e-08 Final line search alpha, max atom move = 1 7.9735e-08 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.17 | 16.17 | 16.17 | 0.0 | 92.38 Neigh | 0.50927 | 0.50927 | 0.50927 | 0.0 | 2.91 Comm | 0.19 | 0.19 | 0.19 | 0.0 | 1.09 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0019619 | 0.0019619 | 0.0019619 | 0.0 | 0.01 Other | | 0.6328 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 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 : 1306134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306134 -198.23448 -198.23448 7.775937 -63.668032 46.784808 40.211036 -198.23448 0 1306200 -198.23481 -198.23481 -1.9784336 -0.93206359 -4.7773302 -0.22590692 -198.23481 0 1306300 -198.23482 -198.23482 -0.16320707 -0.24030904 -0.029907721 -0.21940445 -198.23482 0 1306400 -198.23482 -198.23482 0.013747507 0.014756619 0.024901175 0.0015847278 -198.23482 0 1306500 -198.23482 -198.23482 -0.0057486804 -0.010524345 -0.0035652694 -0.0031564271 -198.23482 0 1306600 -198.23482 -198.23482 0.0035939955 -0.00099059978 -0.007546074 0.01931866 -198.23482 0 1306698 -198.23482 -198.23482 0.0034985943 0.0051332522 0.0052865749 7.5955902e-05 -198.23482 0 Loop time of 14.4048 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.234483495 -198.234822447 -198.234822447 Force two-norm initial, final = 0.362637 3.03242e-05 Force max component initial, final = 0.259356 2.15306e-05 Final line search alpha, max atom move = 1 2.15306e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.175 | 13.175 | 13.175 | 0.0 | 91.46 Neigh | 0.50059 | 0.50059 | 0.50059 | 0.0 | 3.48 Comm | 0.24238 | 0.24238 | 0.24238 | 0.0 | 1.68 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0016079 | 0.0016079 | 0.0016079 | 0.0 | 0.01 Other | | 0.485 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1306698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306698 -198.21175 -198.21175 7.6869704 -55.930111 38.932032 40.05899 -198.21175 0 1306700 -198.21183 -198.21183 3.6240699 9.1376324 2.9284898 -1.1939125 -198.21183 0 1306800 -198.21207 -198.21207 -3.1758913 -3.1610357 -2.662424 -3.7042141 -198.21207 0 1306900 -198.21207 -198.21207 -0.16442707 0.27526297 -0.18743768 -0.5811065 -198.21207 0 1307000 -198.21207 -198.21207 -0.003735338 0.075230641 -0.055757528 -0.030679127 -198.21207 0 1307100 -198.21207 -198.21207 -0.00016755929 -0.0018124057 7.0379469e-05 0.0012393483 -198.21207 0 1307200 -198.21207 -198.21207 -2.6895732e-05 -6.0262032e-06 -4.6319283e-05 -2.8341709e-05 -198.21207 0 1307266 -198.21207 -198.21207 -6.6551592e-08 -9.0285835e-07 -6.9513934e-07 1.3983429e-06 -198.21207 0 Loop time of 14.3927 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 = -198.211751892 -198.212072964 -198.212072964 Force two-norm initial, final = 0.323739 3.12041e-08 Force max component initial, final = 0.22785 7.70484e-09 Final line search alpha, max atom move = 1 7.70484e-09 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.744 | 12.744 | 12.744 | 0.0 | 88.54 Neigh | 0.67903 | 0.67903 | 0.67903 | 0.0 | 4.72 Comm | 0.22927 | 0.22927 | 0.22927 | 0.0 | 1.59 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.01 Other | | 0.739 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1307266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307266 -198.19172 -198.19172 5.0540051 -46.3555 30.370634 31.146881 -198.19172 0 1307300 -198.19193 -198.19193 0.183813 -2.0375942 1.9967161 0.59231712 -198.19193 0 1307400 -198.19195 -198.19195 0.53422884 0.064996774 1.0815659 0.45612382 -198.19195 0 1307500 -198.19196 -198.19196 -0.16717495 -0.23460741 -0.052172079 -0.21474535 -198.19196 0 1307600 -198.19196 -198.19196 0.080663957 0.094973907 0.090330235 0.05668773 -198.19196 0 1307700 -198.19196 -198.19196 0.036175089 0.0073154125 0.011362844 0.089847012 -198.19196 0 1307800 -198.19196 -198.19196 0.010860871 0.0029979579 -0.0067299066 0.036314561 -198.19196 0 1307900 -198.19196 -198.19196 0.0019548793 0.0021216896 0.00031237933 0.0034305689 -198.19196 0 1307907 -198.19196 -198.19196 3.2270111e-06 -0.0012605713 -6.0484991e-06 0.0012763008 -198.19196 0 Loop time of 16.3888 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 = -198.191722277 -198.191958747 -198.191958747 Force two-norm initial, final = 0.260636 9.86331e-06 Force max component initial, final = 0.188859 5.19941e-06 Final line search alpha, max atom move = 1 5.19941e-06 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.827 | 14.827 | 14.827 | 0.0 | 90.47 Neigh | 0.66503 | 0.66503 | 0.66503 | 0.0 | 4.06 Comm | 0.17718 | 0.17718 | 0.17718 | 0.0 | 1.08 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0018387 | 0.0018387 | 0.0018387 | 0.0 | 0.01 Other | | 0.7178 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 98 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 : 1307907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307907 -198.17649 -198.17649 5.0245673 -34.219277 21.870357 27.422622 -198.17649 0 1308000 -198.17663 -198.17663 0.25122939 -0.91180386 -1.6659255 3.3314176 -198.17663 0 1308100 -198.17663 -198.17663 -0.061694592 -0.1736469 -0.18124104 0.16980417 -198.17663 0 1308200 -198.17663 -198.17663 0.0047482113 -0.0015602649 0.012085503 0.0037193961 -198.17663 0 1308300 -198.17663 -198.17663 0.00693363 0.052658289 -0.019022775 -0.012834625 -198.17663 0 1308400 -198.17663 -198.17663 0.00031380789 0.0019173898 0.00036581805 -0.0013417842 -198.17663 0 1308500 -198.17663 -198.17663 7.533096e-05 0.00011085266 7.2681049e-05 4.2459167e-05 -198.17663 0 1308600 -198.17663 -198.17663 1.3990654e-06 7.6784388e-07 5.1825155e-07 2.9111008e-06 -198.17663 0 1308700 -198.17663 -198.17663 -1.5249469e-08 1.0983322e-08 -2.3977871e-08 -3.2753858e-08 -198.17663 0 1308786 -198.17663 -198.17663 -1.4055192e-09 5.3161626e-12 7.3600663e-09 -1.158194e-08 -198.17663 0 Loop time of 22.0802 on 1 procs for 879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.176491119 -198.176629938 -198.176629938 Force two-norm initial, final = 0.200912 5.74599e-11 Force max component initial, final = 0.139422 4.71864e-11 Final line search alpha, max atom move = 1 4.71864e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.535 | 20.535 | 20.535 | 0.0 | 93.00 Neigh | 0.40815 | 0.40815 | 0.40815 | 0.0 | 1.85 Comm | 0.29011 | 0.29011 | 0.29011 | 0.0 | 1.31 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0023775 | 0.0023775 | 0.0023775 | 0.0 | 0.01 Other | | 0.8446 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1308786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308786 -198.16749 -198.16749 3.0021261 -19.539171 12.262025 16.283524 -198.16749 0 1308800 -198.16753 -198.16753 -0.47198121 -0.37297766 0.48428441 -1.5272504 -198.16753 0 1308900 -198.16754 -198.16754 1.1946976 1.0603246 1.3852604 1.1385077 -198.16754 0 1309000 -198.16754 -198.16754 -0.058721101 -0.18393698 0.01227303 -0.004499352 -198.16754 0 1309100 -198.16754 -198.16754 0.002607243 -0.024731213 -0.033267588 0.06582053 -198.16754 0 1309200 -198.16754 -198.16754 -0.022345886 -0.020728012 -0.048222114 0.0019124701 -198.16754 0 1309300 -198.16754 -198.16754 0.0016416852 0.0026246917 0.0010933754 0.0012069884 -198.16754 0 1309400 -198.16754 -198.16754 -1.7454352e-06 -4.3997558e-06 1.2743898e-05 -1.3580448e-05 -198.16754 0 1309500 -198.16754 -198.16754 -2.1709368e-06 -3.3696227e-06 -1.5814202e-06 -1.5617675e-06 -198.16754 0 1309600 -198.16754 -198.16754 -3.9670768e-11 -2.3164442e-09 -1.3737357e-09 3.5711676e-09 -198.16754 0 1309700 -198.16754 -198.16754 -3.9122807e-09 -6.5372941e-09 -6.693446e-10 -4.5302034e-09 -198.16754 0 1309740 -198.16754 -198.16754 -5.636959e-10 -5.4129512e-10 -2.865736e-10 -8.6321898e-10 -198.16754 0 Loop time of 23.5615 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.167492029 -198.167541433 -198.167541433 Force two-norm initial, final = 0.115835 4.54637e-12 Force max component initial, final = 0.0796136 3.51711e-12 Final line search alpha, max atom move = 1 3.51711e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.199 | 22.199 | 22.199 | 0.0 | 94.22 Neigh | 0.19085 | 0.19085 | 0.19085 | 0.0 | 0.81 Comm | 0.27539 | 0.27539 | 0.27539 | 0.0 | 1.17 Output | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.00 Modify | 0.00265 | 0.00265 | 0.00265 | 0.0 | 0.01 Other | | 0.8931 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 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 : 1309740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309740 -198.16561 -198.16561 1.1351349 -3.0258341 2.4515217 3.9797169 -198.16561 0 1309800 -198.16562 -198.16562 -0.16960124 -0.16352806 -0.061573792 -0.28370186 -198.16562 0 1309900 -198.16562 -198.16562 -0.0078554264 0.0087388239 -0.075018718 0.042713615 -198.16562 0 1310000 -198.16562 -198.16562 -0.034386756 0.00054080392 -0.0087841884 -0.094916883 -198.16562 0 1310100 -198.16562 -198.16562 -0.026905765 -0.035474847 -0.014503278 -0.030739171 -198.16562 0 1310200 -198.16562 -198.16562 -0.0032298478 0.01795757 0.0017932404 -0.029440354 -198.16562 0 1310300 -198.16562 -198.16562 -0.001496242 -0.0079190331 -0.0069613557 0.010391663 -198.16562 0 1310400 -198.16562 -198.16562 -0.00065467374 -0.0029882124 0.0029562774 -0.0019320862 -198.16562 0 1310500 -198.16562 -198.16562 9.7524274e-07 0.0054467272 -0.0038145229 -0.0016292786 -198.16562 0 1310600 -198.16562 -198.16562 2.4816383e-06 -1.00117e-05 -1.464465e-05 3.2101266e-05 -198.16562 0 1310700 -198.16562 -198.16562 2.188812e-05 3.7571479e-05 3.2347624e-05 -4.2547431e-06 -198.16562 0 1310800 -198.16562 -198.16562 4.0321318e-08 7.4531879e-07 -2.0904899e-06 1.466135e-06 -198.16562 0 1310900 -198.16562 -198.16562 3.3157368e-08 2.5211407e-08 1.7131392e-08 5.7129306e-08 -198.16562 0 1311000 -198.16562 -198.16562 -7.3841514e-10 -6.2756139e-10 -8.3837204e-10 -7.49312e-10 -198.16562 0 1311030 -198.16562 -198.16562 4.9660123e-10 4.9842586e-10 3.0682772e-10 6.845501e-10 -198.16562 0 Loop time of 31.4042 on 1 procs for 1290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.165614243 -198.16561859 -198.16561859 Force two-norm initial, final = 0.0230615 5.03185e-12 Force max component initial, final = 0.016216 2.7893e-12 Final line search alpha, max atom move = 1 2.7893e-12 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.587 | 29.587 | 29.587 | 0.0 | 94.21 Neigh | 0.011393 | 0.011393 | 0.011393 | 0.0 | 0.04 Comm | 0.40218 | 0.40218 | 0.40218 | 0.0 | 1.28 Output | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.00 Modify | 0.019124 | 0.019124 | 0.019124 | 0.0 | 0.06 Other | | 1.384 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311030 -198.17116 -198.17116 -1.9156831 11.153259 -7.6327186 -9.26759 -198.17116 0 1311100 -198.17118 -198.17118 0.43232014 0.78382118 0.13620257 0.37693666 -198.17118 0 1311200 -198.17118 -198.17118 0.06128342 0.032747779 0.077001592 0.07410089 -198.17118 0 1311300 -198.17118 -198.17118 -0.020803628 -0.059283769 -0.02191736 0.018790245 -198.17118 0 1311400 -198.17118 -198.17118 -0.035496551 -0.049072588 -0.01761261 -0.039804456 -198.17118 0 1311434 -198.17118 -198.17118 0.0010654713 0.00049015808 -0.0018918359 0.0045980918 -198.17118 0 Loop time of 9.91077 on 1 procs for 404 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171164933 -198.171183726 -198.171183726 Force two-norm initial, final = 0.0672706 2.40357e-05 Force max component initial, final = 0.0454463 1.87362e-05 Final line search alpha, max atom move = 1 1.87362e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2861 | 9.2861 | 9.2861 | 0.0 | 93.70 Neigh | 0.091935 | 0.091935 | 0.091935 | 0.0 | 0.93 Comm | 0.2637 | 0.2637 | 0.2637 | 0.0 | 2.66 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.00 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.01 Other | | 0.2679 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1311434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311434 -198.18357 -198.18357 -5.4552641 23.830044 -17.937606 -22.25823 -198.18357 0 1311500 -198.18365 -198.18365 0.09434276 0.6356432 -2.3014528 1.9488379 -198.18365 0 1311600 -198.18365 -198.18365 0.031910279 0.031386628 0.031058849 0.03328536 -198.18365 0 1311700 -198.18365 -198.18365 -0.038911044 -0.042043628 -0.032820128 -0.041869376 -198.18365 0 1311800 -198.18365 -198.18365 -0.020295619 -0.032277401 -0.0082092028 -0.020400253 -198.18365 0 1311900 -198.18365 -198.18365 -0.0045618533 -0.00056694722 -0.0082980786 -0.0048205342 -198.18365 0 1312000 -198.18365 -198.18365 -3.78854e-06 0.00010044227 1.6264143e-05 -0.00012807204 -198.18365 0 1312042 -198.18365 -198.18365 -0.00011773362 0.00019944176 -0.00027810254 -0.00027454009 -198.18365 0 Loop time of 15.0972 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.183565746 -198.183653467 -198.183653467 Force two-norm initial, final = 0.152663 1.79294e-06 Force max component initial, final = 0.0970985 1.13322e-06 Final line search alpha, max atom move = 1 1.13322e-06 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.903 | 13.903 | 13.903 | 0.0 | 92.09 Neigh | 0.46696 | 0.46696 | 0.46696 | 0.0 | 3.09 Comm | 0.18525 | 0.18525 | 0.18525 | 0.0 | 1.23 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0013247 | 0.0013247 | 0.0013247 | 0.0 | 0.01 Other | | 0.5409 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 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 : 1312042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312042 -198.20169 -198.20169 -6.5591078 38.664849 -27.534023 -30.808149 -198.20169 0 1312100 -198.20186 -198.20186 1.5485269 0.36781193 3.1743488 1.1034201 -198.20186 0 1312200 -198.20187 -198.20187 0.21853855 0.092301854 0.31609579 0.24721801 -198.20187 0 1312300 -198.20187 -198.20187 0.13335642 0.15473393 0.036962994 0.20837232 -198.20187 0 1312400 -198.20188 -198.20188 0.0070630818 0.021284853 -0.015645545 0.015549937 -198.20188 0 1312500 -198.20188 -198.20188 -0.024390694 -0.013274736 -0.030299645 -0.0295977 -198.20188 0 1312600 -198.20188 -198.20188 -0.0096728066 -0.0091320133 -0.010893726 -0.0089926807 -198.20188 0 1312700 -198.20188 -198.20188 -0.00094359498 0.0015259177 -0.0005542919 -0.0038024107 -198.20188 0 1312800 -198.20188 -198.20188 -0.0011704153 -0.009437895 -0.0069585519 0.012885201 -198.20188 0 1312891 -198.20188 -198.20188 -0.0024661957 -0.0039843044 -0.0017546002 -0.0016596826 -198.20188 0 Loop time of 21.4387 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.201689804 -198.201875033 -198.201875033 Force two-norm initial, final = 0.231968 2.10356e-05 Force max component initial, final = 0.157537 1.62293e-05 Final line search alpha, max atom move = 1 1.62293e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.556 | 19.556 | 19.556 | 0.0 | 91.22 Neigh | 0.78898 | 0.78898 | 0.78898 | 0.0 | 3.68 Comm | 0.38705 | 0.38705 | 0.38705 | 0.0 | 1.81 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 0.01 Other | | 0.7046 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1312891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312891 -198.22373 -198.22373 -7.2922896 50.868241 -34.879444 -37.865666 -198.22373 0 1312900 -198.22393 -198.22393 -2.2805842 -2.252393 -7.0546038 2.4652442 -198.22393 0 1313000 -198.224 -198.224 -0.33866096 -0.10969872 0.4426019 -1.3488861 -198.224 0 1313100 -198.22401 -198.22401 -0.084333244 -0.057849308 0.026065137 -0.22121556 -198.22401 0 1313200 -198.22402 -198.22402 0.020641718 0.024982091 0.025786217 0.011156846 -198.22402 0 1313300 -198.22402 -198.22402 0.024107064 0.038183214 0.012157784 0.021980193 -198.22402 0 1313400 -198.22402 -198.22402 -0.0074047089 -0.02949176 0.018630098 -0.011352465 -198.22402 0 1313500 -198.22402 -198.22402 -0.0038628859 0.024544544 -0.01711273 -0.019020472 -198.22402 0 1313600 -198.22402 -198.22402 -0.032782374 -0.073990441 -0.044770886 0.020414205 -198.22402 0 1313700 -198.22402 -198.22402 0.0024514686 0.00095118083 0.0047664074 0.0016368176 -198.22402 0 1313800 -198.22402 -198.22402 -8.4715547e-05 -2.9150475e-05 -9.8239645e-05 -0.00012675652 -198.22402 0 1313900 -198.22402 -198.22402 -6.5032604e-07 -8.5694343e-09 -4.0140712e-06 2.0716625e-06 -198.22402 0 1314000 -198.22402 -198.22402 -3.1316941e-07 -1.186287e-07 -2.0897705e-07 -6.1190249e-07 -198.22402 0 1314100 -198.22402 -198.22402 1.0180104e-09 5.8387901e-09 2.4158517e-10 -3.0263441e-09 -198.22402 0 1314108 -198.22402 -198.22402 -1.7890965e-10 -3.6311149e-10 -1.4266843e-10 -3.0949025e-11 -198.22402 0 Loop time of 30.9439 on 1 procs for 1217 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.223731657 -198.224015582 -198.224015582 Force two-norm initial, final = 0.296469 4.24242e-12 Force max component initial, final = 0.207246 1.47884e-12 Final line search alpha, max atom move = 1 1.47884e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.709 | 27.709 | 27.709 | 0.0 | 89.55 Neigh | 1.5215 | 1.5215 | 1.5215 | 0.0 | 4.92 Comm | 0.53275 | 0.53275 | 0.53275 | 0.0 | 1.72 Output | 0.012848 | 0.012848 | 0.012848 | 0.0 | 0.04 Modify | 0.0027721 | 0.0027721 | 0.0027721 | 0.0 | 0.01 Other | | 1.165 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 194 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1314108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314108 -198.24718 -198.24718 -7.6637285 58.35282 -42.872098 -38.471908 -198.24718 0 1314200 -198.24751 -198.24751 0.87166788 0.83732077 1.4649255 0.31275735 -198.24751 0 1314300 -198.24752 -198.24752 0.024987165 0.40918826 0.26940102 -0.60362779 -198.24752 0 1314400 -198.24752 -198.24752 -0.049797785 -0.0011171629 -0.061133425 -0.087142768 -198.24752 0 1314500 -198.24752 -198.24752 -0.027979407 -0.012808926 -0.030390619 -0.040738677 -198.24752 0 1314600 -198.24752 -198.24752 -0.011507939 -0.015669687 -0.011003345 -0.0078507851 -198.24752 0 1314700 -198.24752 -198.24752 -0.0052282793 -0.0078955496 -0.006729297 -0.0010599914 -198.24752 0 1314768 -198.24752 -198.24752 -0.00042326399 -0.0043285927 -0.0019378739 0.0049966746 -198.24752 0 Loop time of 17.0817 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.247182479 -198.247523409 -198.247523409 Force two-norm initial, final = 0.335644 3.75381e-05 Force max component initial, final = 0.237723 2.03577e-05 Final line search alpha, max atom move = 1 2.03577e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.246 | 15.246 | 15.246 | 0.0 | 89.25 Neigh | 0.91913 | 0.91913 | 0.91913 | 0.0 | 5.38 Comm | 0.21364 | 0.21364 | 0.21364 | 0.0 | 1.25 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0016103 | 0.0016103 | 0.0016103 | 0.0 | 0.01 Other | | 0.7015 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 128 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 : 1314768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314768 -198.26894 -198.26894 -3.9815391 65.676442 -48.127681 -29.493379 -198.26894 0 1314800 -198.2692 -198.2692 -0.45753788 -1.313889 2.8881745 -2.9468991 -198.2692 0 1314900 -198.26922 -198.26922 -0.65836428 -1.2001359 -0.30482122 -0.47013567 -198.26922 0 1315000 -198.26923 -198.26923 0.066814519 0.090387699 0.094709568 0.015346292 -198.26923 0 1315100 -198.26923 -198.26923 -0.035726259 -0.054100714 -0.051618844 -0.0014592202 -198.26923 0 1315200 -198.26923 -198.26923 -0.00079761772 -0.0023490915 -0.0014749049 0.0014311433 -198.26923 0 1315300 -198.26923 -198.26923 -6.2517683e-05 -0.00019426651 9.6562825e-05 -8.9849369e-05 -198.26923 0 1315400 -198.26923 -198.26923 5.0579012e-06 1.4661378e-05 4.4760103e-06 -3.9636849e-06 -198.26923 0 1315442 -198.26923 -198.26923 -3.4880179e-07 -3.4440145e-07 -2.3137832e-06 1.6117792e-06 -198.26923 0 Loop time of 17.2256 on 1 procs for 674 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.268937337 -198.269230037 -198.269230037 Force two-norm initial, final = 0.354039 1.51261e-08 Force max component initial, final = 0.267535 9.42766e-09 Final line search alpha, max atom move = 1 9.42766e-09 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.738 | 15.738 | 15.738 | 0.0 | 91.36 Neigh | 0.72497 | 0.72497 | 0.72497 | 0.0 | 4.21 Comm | 0.24452 | 0.24452 | 0.24452 | 0.0 | 1.42 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0016479 | 0.0016479 | 0.0016479 | 0.0 | 0.01 Other | | 0.5164 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1315442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315442 -198.28535 -198.28535 -3.4819446 66.678342 -53.247368 -23.876808 -198.28535 0 1315500 -198.28556 -198.28556 -0.21336812 1.2229909 -0.7261316 -1.1369636 -198.28556 0 1315600 -198.28557 -198.28557 -0.091141664 -0.4253426 -0.4675491 0.61946671 -198.28557 0 1315700 -198.28557 -198.28557 -0.36494504 -0.70566015 -0.64646841 0.25729343 -198.28557 0 1315800 -198.28557 -198.28557 0.108032 0.11364356 0.20709134 0.0033610983 -198.28557 0 1315900 -198.28557 -198.28557 -0.029053762 -0.14309714 -0.10442678 0.16036263 -198.28557 0 1316000 -198.28557 -198.28557 -0.012837523 -0.028433286 0.082713635 -0.092792918 -198.28557 0 1316100 -198.28557 -198.28557 0.023921248 0.05300626 0.033161005 -0.01440352 -198.28557 0 1316173 -198.28557 -198.28557 -0.0027471116 -0.0025308251 -0.0029988858 -0.0027116238 -198.28557 0 Loop time of 18.2925 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.285351361 -198.285572305 -198.285572305 Force two-norm initial, final = 0.361654 2.8843e-05 Force max component initial, final = 0.271602 1.22192e-05 Final line search alpha, max atom move = 1 1.22192e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.755 | 16.755 | 16.755 | 0.0 | 91.60 Neigh | 0.3704 | 0.3704 | 0.3704 | 0.0 | 2.02 Comm | 0.28119 | 0.28119 | 0.28119 | 0.0 | 1.54 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.01 Other | | 0.8835 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1316173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316173 -198.29263 -198.29263 -2.5087889 61.586819 -56.7088 -12.404385 -198.29263 0 1316200 -198.29275 -198.29275 -0.96412984 -1.8897049 1.6884845 -2.6911691 -198.29275 0 1316300 -198.29276 -198.29276 0.29418634 -0.01569878 0.061847669 0.83641015 -198.29276 0 1316400 -198.29276 -198.29276 0.22451356 0.094819121 0.091744372 0.4869772 -198.29276 0 1316500 -198.29276 -198.29276 0.18533062 0.10480606 0.11634102 0.33484479 -198.29276 0 1316600 -198.29276 -198.29276 0.16080015 -0.12880734 0.004840653 0.60636714 -198.29276 0 1316700 -198.29276 -198.29276 0.010450515 -0.01532788 -0.014462882 0.061142307 -198.29276 0 1316800 -198.29276 -198.29276 -0.016453132 -0.044212783 -0.041700814 0.036554202 -198.29276 0 1316900 -198.29276 -198.29276 0.0026811334 -0.011338523 0.0030646983 0.016317225 -198.29276 0 1317000 -198.29276 -198.29276 -0.012198886 -0.022141056 -0.021895868 0.0074402646 -198.29276 0 1317100 -198.29276 -198.29276 0.00012435238 -0.0025022777 -0.0021508968 0.0050262316 -198.29276 0 1317157 -198.29276 -198.29276 5.4186765e-07 -2.3600057e-06 -3.313388e-06 7.2989966e-06 -198.29276 0 Loop time of 24.1337 on 1 procs for 984 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.292634961 -198.292757147 -198.292757147 Force two-norm initial, final = 0.3449 3.67847e-07 Force max component initial, final = 0.250853 8.94721e-08 Final line search alpha, max atom move = 0.5 4.4736e-08 Iterations, force evaluations = 984 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.633 | 22.633 | 22.633 | 0.0 | 93.78 Neigh | 0.21839 | 0.21839 | 0.21839 | 0.0 | 0.90 Comm | 0.28817 | 0.28817 | 0.28817 | 0.0 | 1.19 Output | 0.016711 | 0.016711 | 0.016711 | 0.0 | 0.07 Modify | 0.0023887 | 0.0023887 | 0.0023887 | 0.0 | 0.01 Other | | 0.9752 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 1317157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317157 -198.28739 -198.28739 1.7915354 53.906737 -57.605323 9.0731922 -198.28739 0 1317200 -198.28749 -198.28749 -0.73689166 0.15683411 -0.55159843 -1.8159106 -198.28749 0 1317300 -198.28749 -198.28749 0.17430221 0.24210859 0.3137408 -0.032942764 -198.28749 0 1317400 -198.28749 -198.28749 0.10688757 0.20742942 0.17732841 -0.06409513 -198.28749 0 1317500 -198.28749 -198.28749 0.079094773 0.16462036 0.18093721 -0.10827325 -198.28749 0 1317600 -198.28749 -198.28749 0.020156785 0.00095649985 0.033571783 0.025942073 -198.28749 0 1317700 -198.28749 -198.28749 -0.005299658 -0.0088797841 -0.0081424613 0.0011232715 -198.28749 0 1317800 -198.28749 -198.28749 -0.0025617311 -0.0035756677 -0.001552227 -0.0025572985 -198.28749 0 1317900 -198.28749 -198.28749 7.5655046e-06 0.00013455295 9.4471935e-05 -0.00020632837 -198.28749 0 1317923 -198.28749 -198.28749 -5.5761046e-06 3.3885006e-05 -4.052851e-05 -1.008481e-05 -198.28749 0 Loop time of 18.6832 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.287388133 -198.287487599 -198.287487599 Force two-norm initial, final = 0.323592 4.02509e-07 Force max component initial, final = 0.234631 1.6514e-07 Final line search alpha, max atom move = 1 1.6514e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.405 | 17.405 | 17.405 | 0.0 | 93.16 Neigh | 0.11499 | 0.11499 | 0.11499 | 0.0 | 0.62 Comm | 0.25956 | 0.25956 | 0.25956 | 0.0 | 1.39 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.0018919 | 0.0018919 | 0.0018919 | 0.0 | 0.01 Other | | 0.9016 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317923 -198.2671 -198.2671 7.1701214 41.473571 -56.098938 36.135732 -198.2671 0 1318000 -198.26737 -198.26737 3.657257 8.5609289 2.7148318 -0.30398967 -198.26737 0 1318100 -198.26738 -198.26738 0.14442015 0.47496092 0.58781096 -0.62951144 -198.26738 0 1318200 -198.26738 -198.26738 -0.49782917 -0.15905246 -0.16568629 -1.1687488 -198.26738 0 1318300 -198.26738 -198.26738 0.14724579 0.060083917 0.060372461 0.32128099 -198.26738 0 1318400 -198.26738 -198.26738 0.15022763 0.11278548 0.11326294 0.22463446 -198.26738 0 1318500 -198.26738 -198.26738 0.17847964 0.12277785 0.12331082 0.28935024 -198.26738 0 1318600 -198.26738 -198.26738 0.016423886 0.015687789 0.015729423 0.017854447 -198.26738 0 1318700 -198.26738 -198.26738 -0.0037277151 -0.03629386 0.01238522 0.012725495 -198.26738 0 1318800 -198.26738 -198.26738 -0.0042222774 -0.041154025 -0.011513047 0.040000241 -198.26738 0 1318900 -198.26738 -198.26738 0.0012496282 0.00099043832 0.0022635216 0.00049492471 -198.26738 0 1318984 -198.26738 -198.26738 0.00014171795 -0.0011881393 0.0014976787 0.00011561445 -198.26738 0 Loop time of 26.2448 on 1 procs for 1061 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.267096823 -198.267379354 -198.267379354 Force two-norm initial, final = 0.321396 8.03456e-06 Force max component initial, final = 0.228501 6.10341e-06 Final line search alpha, max atom move = 1 6.10341e-06 Iterations, force evaluations = 1061 2122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.255 | 24.255 | 24.255 | 0.0 | 92.42 Neigh | 0.38637 | 0.38637 | 0.38637 | 0.0 | 1.47 Comm | 0.27309 | 0.27309 | 0.27309 | 0.0 | 1.04 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.0025365 | 0.0025365 | 0.0025365 | 0.0 | 0.01 Other | | 1.327 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 69 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 : 1318984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318984 -198.2308 -198.2308 11.67833 26.092465 -53.109285 62.051809 -198.2308 0 1319000 -198.23136 -198.23136 -4.35535 -5.6634032 -0.73988274 -6.6627642 -198.23136 0 1319100 -198.2315 -198.2315 0.86814367 -0.26914537 3.0599489 -0.18637256 -198.2315 0 1319200 -198.23152 -198.23152 -1.009625 -1.0664962 -1.3968841 -0.56549451 -198.23152 0 1319300 -198.23152 -198.23152 0.48089535 0.76948008 0.69260801 -0.019402043 -198.23152 0 1319400 -198.23152 -198.23152 -0.0039868991 0.036576728 0.014076334 -0.062613759 -198.23152 0 1319500 -198.23152 -198.23152 -0.36235553 -0.49867397 -0.35181203 -0.23658058 -198.23152 0 1319600 -198.23152 -198.23152 -0.070403123 -0.12271604 -0.055497345 -0.032995989 -198.23152 0 1319700 -198.23152 -198.23152 -0.0079238283 -0.0075895266 -0.0086902459 -0.0074917124 -198.23152 0 1319768 -198.23152 -198.23152 0.00055873257 0.003578874 0.0010129429 -0.0029156192 -198.23152 0 Loop time of 20.3861 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.230803945 -198.231523947 -198.231523947 Force two-norm initial, final = 0.353218 2.82187e-05 Force max component initial, final = 0.252783 1.45789e-05 Final line search alpha, max atom move = 1 1.45789e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.371 | 18.371 | 18.371 | 0.0 | 90.12 Neigh | 1.0425 | 1.0425 | 1.0425 | 0.0 | 5.11 Comm | 0.18909 | 0.18909 | 0.18909 | 0.0 | 0.93 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.0018997 | 0.0018997 | 0.0018997 | 0.0 | 0.01 Other | | 0.7811 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 185 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 : 1319768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319768 -198.17937 -198.17937 16.784268 8.359797 -48.063 90.056006 -198.17937 0 1319800 -198.18058 -198.18058 -2.3993721 -4.3268699 -3.8748317 1.0035852 -198.18058 0 1319900 -198.1807 -198.1807 4.8327756 5.7353613 3.458229 5.3047364 -198.1807 0 1320000 -198.18072 -198.18072 1.3069815 0.84734127 1.1528695 1.9207338 -198.18072 0 1320100 -198.18073 -198.18073 -0.37173075 -0.2942159 -0.50707567 -0.31390067 -198.18073 0 1320200 -198.18073 -198.18073 -0.14345654 0.17075835 -0.32577417 -0.27535379 -198.18073 0 1320300 -198.18073 -198.18073 -0.01762076 -0.014012556 -0.0089188632 -0.029930862 -198.18073 0 1320400 -198.18073 -198.18073 -0.017485257 -0.036888528 -0.027920916 0.012353671 -198.18073 0 1320469 -198.18073 -198.18073 0.0063674487 0.0065319202 0.0065610464 0.0060093795 -198.18073 0 Loop time of 18.3414 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.179370722 -198.180728319 -198.180728319 Force two-norm initial, final = 0.423952 5.28469e-05 Force max component initial, final = 0.36691 2.67414e-05 Final line search alpha, max atom move = 1 2.67414e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.052 | 16.052 | 16.052 | 0.0 | 87.52 Neigh | 1.1782 | 1.1782 | 1.1782 | 0.0 | 6.42 Comm | 0.3248 | 0.3248 | 0.3248 | 0.0 | 1.77 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0017052 | 0.0017052 | 0.0017052 | 0.0 | 0.01 Other | | 0.7841 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 180 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 : 1320469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320469 -198.11523 -198.11523 22.777579 -7.7939009 -41.740315 117.86695 -198.11523 0 1320500 -198.11711 -198.11711 11.369165 5.3925256 15.338157 13.376812 -198.11711 0 1320600 -198.11731 -198.11731 0.21573047 -0.9827417 1.7382736 -0.10834052 -198.11731 0 1320700 -198.11735 -198.11735 -0.47520293 -0.55823526 -0.092686442 -0.7746871 -198.11735 0 1320800 -198.11736 -198.11736 0.57638665 0.85700391 0.15850002 0.71365604 -198.11736 0 1320900 -198.11736 -198.11736 -0.11216648 -0.063553788 -0.081503643 -0.19144201 -198.11736 0 1321000 -198.11736 -198.11736 -0.2174062 -0.44607612 -0.42608632 0.21994384 -198.11736 0 1321100 -198.11736 -198.11736 0.10420041 0.14402321 0.042872204 0.1257058 -198.11736 0 1321200 -198.11736 -198.11736 0.0011021337 0.0046422565 -0.0059787315 0.0046428761 -198.11736 0 1321300 -198.11736 -198.11736 0.016098075 0.015832379 0.01594941 0.016512436 -198.11736 0 1321400 -198.11736 -198.11736 0.016581646 -0.011899329 0.040809221 0.020835048 -198.11736 0 1321500 -198.11736 -198.11736 0.00015493406 0.00026519683 0.0001142611 8.5344243e-05 -198.11736 0 1321600 -198.11736 -198.11736 1.939811e-06 8.8805104e-05 6.4573648e-05 -0.00014755932 -198.11736 0 1321700 -198.11736 -198.11736 -1.9340978e-06 -5.913579e-07 -1.0789971e-06 -4.1319385e-06 -198.11736 0 1321800 -198.11736 -198.11736 -5.2296741e-07 -4.9022719e-07 -5.3925615e-07 -5.394189e-07 -198.11736 0 1321892 -198.11736 -198.11736 -4.3757125e-09 3.3451756e-09 -1.4697835e-08 -1.7744779e-09 -198.11736 0 Loop time of 36.1279 on 1 procs for 1423 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.115225095 -198.117356063 -198.117356063 Force two-norm initial, final = 0.519185 2.85769e-10 Force max component initial, final = 0.480288 6.3738e-11 Final line search alpha, max atom move = 0.5 3.1869e-11 Iterations, force evaluations = 1423 2844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.469 | 32.469 | 32.469 | 0.0 | 89.87 Neigh | 1.3505 | 1.3505 | 1.3505 | 0.0 | 3.74 Comm | 0.77958 | 0.77958 | 0.77958 | 0.0 | 2.16 Output | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.00 Modify | 0.023729 | 0.023729 | 0.023729 | 0.0 | 0.07 Other | | 1.504 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 222 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1321892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321892 -198.04204 -198.04204 25.925977 -23.536101 -35.259399 136.57343 -198.04204 0 1321900 -198.04385 -198.04385 3.8026281 -18.085016 11.187 18.3059 -198.04385 0 1322000 -198.04471 -198.04471 8.2727507 -2.0552215 14.361428 12.512046 -198.04471 0 1322100 -198.04482 -198.04482 -2.4707906 -4.6710941 -4.2003003 1.4590226 -198.04482 0 1322200 -198.04484 -198.04484 -0.014734921 0.005702689 -0.12425233 0.074344881 -198.04484 0 1322300 -198.04484 -198.04484 -0.12895317 -0.26334618 -0.22232097 0.098807643 -198.04484 0 1322400 -198.04484 -198.04484 0.07143968 0.048490927 0.31478811 -0.14896 -198.04484 0 1322500 -198.04484 -198.04484 0.10322943 0.18715705 0.16706503 -0.044533791 -198.04484 0 1322600 -198.04484 -198.04484 0.12963206 0.0080524959 0.14775251 0.23309118 -198.04484 0 1322700 -198.04484 -198.04484 0.061160638 0.060742481 0.2828406 -0.16010117 -198.04484 0 1322800 -198.04484 -198.04484 -0.071364143 -0.041719768 -0.050354131 -0.12201853 -198.04484 0 1322900 -198.04484 -198.04484 -0.0026964144 -0.040796077 -0.040744172 0.073451007 -198.04484 0 1323000 -198.04484 -198.04484 0.05508885 0.092565442 0.030257612 0.042443497 -198.04484 0 1323100 -198.04484 -198.04484 0.084801938 0.069558055 0.069006531 0.11584123 -198.04484 0 1323200 -198.04484 -198.04484 -0.0040228877 -0.001579653 -0.0015043756 -0.0089846345 -198.04484 0 1323300 -198.04484 -198.04484 0.0086413061 0.0087257346 0.0091234534 0.0080747303 -198.04484 0 1323400 -198.04484 -198.04484 0.0013127366 0.0017909784 0.0016133088 0.00053392261 -198.04484 0 1323430 -198.04484 -198.04484 0.0022273765 1.5730882e-05 0.0013631805 0.0053032179 -198.04484 0 Loop time of 39.2946 on 1 procs for 1538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.042041679 -198.044839329 -198.044839329 Force two-norm initial, final = 0.592951 2.34175e-05 Force max component initial, final = 0.556626 2.16079e-05 Final line search alpha, max atom move = 1 2.16079e-05 Iterations, force evaluations = 1538 3074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.05 | 35.05 | 35.05 | 0.0 | 89.20 Neigh | 1.7642 | 1.7642 | 1.7642 | 0.0 | 4.49 Comm | 0.78906 | 0.78906 | 0.78906 | 0.0 | 2.01 Output | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.00 Modify | 0.0037985 | 0.0037985 | 0.0037985 | 0.0 | 0.01 Other | | 1.687 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 268 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1323430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323430 -197.964 -197.964 27.950254 -36.700148 -28.854549 149.40546 -197.964 0 1323500 -197.96705 -197.96705 1.6974811 6.974232 1.6625043 -3.544293 -197.96705 0 1323600 -197.96716 -197.96716 0.44907856 0.32873438 0.75588327 0.26261802 -197.96716 0 1323700 -197.96719 -197.96719 -1.496018 -1.8904033 -0.38602169 -2.2116289 -197.96719 0 1323800 -197.9672 -197.9672 -0.18971692 1.768716 0.42125911 -2.7591259 -197.9672 0 1323900 -197.9672 -197.9672 -0.22459894 -0.11340941 -0.033297012 -0.52709041 -197.9672 0 1324000 -197.9672 -197.9672 -0.33507175 -0.10269696 -0.16350424 -0.73901404 -197.9672 0 1324100 -197.9672 -197.9672 -0.21275321 -0.1084733 -0.083693057 -0.44609326 -197.9672 0 1324200 -197.9672 -197.9672 -0.05915616 -0.057504508 -0.058006871 -0.0619571 -197.9672 0 1324300 -197.9672 -197.9672 -0.078517622 -0.084954141 -0.08660247 -0.063996255 -197.9672 0 1324400 -197.9672 -197.9672 0.18492951 0.11228171 0.22303926 0.21946757 -197.9672 0 1324500 -197.9672 -197.9672 0.0085282526 -0.0011197497 -0.0019348623 0.02863937 -197.9672 0 1324600 -197.9672 -197.9672 -0.033712929 -0.013131401 -0.052054125 -0.035953261 -197.9672 0 1324700 -197.9672 -197.9672 -0.011910875 -0.011316305 -0.045704665 0.021288346 -197.9672 0 1324800 -197.9672 -197.9672 -0.0013527748 -0.0070479477 0.00028561159 0.0027040116 -197.9672 0 1324848 -197.9672 -197.9672 5.9682621e-07 -2.3649419e-07 -6.4835359e-06 8.5105088e-06 -197.9672 0 Loop time of 36.38 on 1 procs for 1418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.963998542 -197.967197666 -197.967197666 Force two-norm initial, final = 0.648873 1.11679e-06 Force max component initial, final = 0.609049 2.01772e-07 Final line search alpha, max atom move = 0.5 1.00886e-07 Iterations, force evaluations = 1418 2834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.715 | 32.715 | 32.715 | 0.0 | 89.92 Neigh | 1.6246 | 1.6246 | 1.6246 | 0.0 | 4.47 Comm | 0.55776 | 0.55776 | 0.55776 | 0.0 | 1.53 Output | 0.033306 | 0.033306 | 0.033306 | 0.0 | 0.09 Modify | 0.0032406 | 0.0032406 | 0.0032406 | 0.0 | 0.01 Other | | 1.446 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 246 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324848 -197.88503 -197.88503 27.333279 -48.519482 -23.848782 154.3681 -197.88503 0 1324900 -197.88814 -197.88814 -3.2541281 -5.4180367 -2.9384961 -1.4058514 -197.88814 0 1325000 -197.88828 -197.88828 9.69083 5.6734142 15.171606 8.2274695 -197.88828 0 1325100 -197.8883 -197.8883 0.16973053 -0.54789221 0.1519929 0.90509091 -197.8883 0 1325200 -197.8883 -197.8883 -0.0056098328 0.019089941 0.019332583 -0.055252022 -197.8883 0 1325300 -197.88831 -197.88831 0.092267505 0.04281939 0.042553335 0.19142979 -197.88831 0 1325400 -197.88831 -197.88831 0.24042497 0.074459318 0.072432165 0.57438344 -197.88831 0 1325500 -197.88831 -197.88831 0.1090004 0.076898889 0.076529898 0.17357241 -197.88831 0 1325600 -197.88831 -197.88831 -0.046749293 -0.12879438 -0.0048843571 -0.0065691453 -197.88831 0 1325700 -197.88831 -197.88831 0.00021238166 0.00013666103 0.0002118576 0.00028862635 -197.88831 0 1325800 -197.88831 -197.88831 -0.0012359903 -0.012056466 -0.0070172168 0.015365712 -197.88831 0 1325900 -197.88831 -197.88831 -0.0034464834 -0.0030410647 0.0023112232 -0.0096096089 -197.88831 0 1326000 -197.88831 -197.88831 0.00018540491 0.00020027014 6.6779679e-07 0.00035527679 -197.88831 0 1326100 -197.88831 -197.88831 1.3465603e-08 7.4697092e-09 3.836646e-10 3.2543436e-08 -197.88831 0 1326164 -197.88831 -197.88831 2.0693953e-09 -1.9341475e-09 7.3257026e-09 8.1663078e-10 -197.88831 0 Loop time of 33.6335 on 1 procs for 1316 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.885028024 -197.888305779 -197.888305779 Force two-norm initial, final = 0.677623 4.26487e-11 Force max component initial, final = 0.629371 2.98753e-11 Final line search alpha, max atom move = 1 2.98753e-11 Iterations, force evaluations = 1316 2631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.246 | 30.246 | 30.246 | 0.0 | 89.93 Neigh | 1.4603 | 1.4603 | 1.4603 | 0.0 | 4.34 Comm | 0.49302 | 0.49302 | 0.49302 | 0.0 | 1.47 Output | 0.016951 | 0.016951 | 0.016951 | 0.0 | 0.05 Modify | 0.0029483 | 0.0029483 | 0.0029483 | 0.0 | 0.01 Other | | 1.414 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 217 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1326164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326164 -197.80854 -197.80854 26.999819 -51.71784 -18.803516 151.52081 -197.80854 0 1326200 -197.81141 -197.81141 -3.6219234 -9.679521 12.657627 -13.843877 -197.81141 0 1326300 -197.81158 -197.81158 -2.4900658 -4.7519687 -6.0198222 3.3015935 -197.81158 0 1326400 -197.81162 -197.81162 -0.22395261 -0.34071636 -0.34814862 0.017007149 -197.81162 0 1326500 -197.81162 -197.81162 0.041958886 -0.076329983 0.10299947 0.099207173 -197.81162 0 1326600 -197.81162 -197.81162 0.0012931257 0.031389723 0.027321333 -0.054831679 -197.81162 0 1326700 -197.81162 -197.81162 0.24209785 0.097620414 0.096400382 0.53227274 -197.81162 0 1326800 -197.81162 -197.81162 0.11420184 0.067012079 0.068801258 0.20679218 -197.81162 0 1326900 -197.81162 -197.81162 0.027727654 0.015838781 0.034516853 0.03282733 -197.81162 0 1327000 -197.81162 -197.81162 0.0237894 0.033404586 0.031328284 0.0066353301 -197.81162 0 1327100 -197.81162 -197.81162 0.016817315 0.019795497 0.015371954 0.015284496 -197.81162 0 1327200 -197.81162 -197.81162 0.018542114 0.036884682 0.01995468 -0.0012130199 -197.81162 0 1327300 -197.81162 -197.81162 -0.0022822892 -0.0079421686 -0.0024759848 0.0035712859 -197.81162 0 1327400 -197.81162 -197.81162 4.600914e-05 9.1540281e-05 -9.9019059e-05 0.0001455062 -197.81162 0 1327500 -197.81162 -197.81162 5.0264234e-06 3.7535218e-06 5.9293951e-06 5.3963533e-06 -197.81162 0 1327600 -197.81162 -197.81162 -1.3083325e-08 1.6563537e-08 1.821683e-08 -7.4030342e-08 -197.81162 0 1327700 -197.81162 -197.81162 5.1632908e-10 1.1444231e-09 -6.6035238e-10 1.0649165e-09 -197.81162 0 1327800 -197.81162 -197.81162 -2.2612851e-10 2.8494419e-09 -7.1288476e-10 -2.8149426e-09 -197.81162 0 1327890 -197.81162 -197.81162 -1.2394135e-09 -1.1616401e-09 -9.9950579e-10 -1.5570947e-09 -197.81162 0 Loop time of 43.7789 on 1 procs for 1726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.808535429 -197.811624583 -197.811624583 Force two-norm initial, final = 0.667855 9.0232e-12 Force max component initial, final = 0.61793 6.34865e-12 Final line search alpha, max atom move = 1 6.34865e-12 Iterations, force evaluations = 1726 3451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.708 | 39.708 | 39.708 | 0.0 | 90.70 Neigh | 1.6134 | 1.6134 | 1.6134 | 0.0 | 3.69 Comm | 0.62443 | 0.62443 | 0.62443 | 0.0 | 1.43 Output | 0.00079417 | 0.00079417 | 0.00079417 | 0.0 | 0.00 Modify | 0.01605 | 0.01605 | 0.01605 | 0.0 | 0.04 Other | | 1.816 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 234 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327890 -197.73727 -197.73727 24.91218 -52.97895 -14.150535 141.86602 -197.73727 0 1327900 -197.7393 -197.7393 -28.816692 -4.5804413 -39.518632 -42.351003 -197.7393 0 1328000 -197.73984 -197.73984 4.9690265 4.5100178 3.9562282 6.4408334 -197.73984 0 1328100 -197.73994 -197.73994 2.3485116 2.5228889 3.2452904 1.2773555 -197.73994 0 1328200 -197.73995 -197.73995 0.42858344 0.14239352 0.55511955 0.58823725 -197.73995 0 1328300 -197.73995 -197.73995 -0.18636661 0.1448347 -0.35680836 -0.34712618 -197.73995 0 1328400 -197.73995 -197.73995 0.082502449 0.052212191 0.048525191 0.14676996 -197.73995 0 1328500 -197.73995 -197.73995 0.029094395 0.036473588 0.04222951 0.0085800871 -197.73995 0 1328600 -197.73995 -197.73995 -0.0063072153 -0.0070380907 -0.0071293473 -0.004754208 -197.73995 0 1328700 -197.73995 -197.73995 0.055333798 0.036915264 0.054400775 0.074685356 -197.73995 0 1328800 -197.73995 -197.73995 0.0012651839 -0.0010551874 0.0019424093 0.0029083298 -197.73995 0 1328900 -197.73995 -197.73995 0.0015916657 0.0011976083 0.0025219965 0.0010553924 -197.73995 0 1328935 -197.73995 -197.73995 -0.00013245942 6.5189574e-05 -0.00036888041 -9.3687436e-05 -197.73995 0 Loop time of 27.814 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.737268656 -197.739953915 -197.739953915 Force two-norm initial, final = 0.630115 2.2328e-06 Force max component initial, final = 0.578711 1.50508e-06 Final line search alpha, max atom move = 1 1.50508e-06 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.203 | 24.203 | 24.203 | 0.0 | 87.02 Neigh | 2.0895 | 2.0895 | 2.0895 | 0.0 | 7.51 Comm | 0.59275 | 0.59275 | 0.59275 | 0.0 | 2.13 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.022614 | 0.022614 | 0.022614 | 0.0 | 0.08 Other | | 0.9058 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 328 Dangerous builds = 251 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328935 -197.7328 -197.7328 1.1680726 -0.90034021 -8.0937583 12.498316 -197.7328 0 1329000 -197.73282 -197.73282 0.19553094 -0.0026601909 0.089664968 0.49958806 -197.73282 0 1329100 -197.73282 -197.73282 -0.18983752 -0.26866463 -0.32793837 0.027090457 -197.73282 0 1329200 -197.73282 -197.73282 -0.097994531 -0.1790777 -0.15946707 0.04456117 -197.73282 0 1329300 -197.73282 -197.73282 -0.024257821 -0.038542445 -0.013728341 -0.020502676 -197.73282 0 1329400 -197.73282 -197.73282 -0.0013129447 0.013699131 0.0020156808 -0.019653646 -197.73282 0 1329500 -197.73282 -197.73282 -0.00066164171 -0.0016618916 -0.0015424011 0.0012193676 -197.73282 0 1329600 -197.73282 -197.73282 0.015514833 0.022808039 0.010748931 0.012987529 -197.73282 0 1329700 -197.73282 -197.73282 -0.0025858525 -0.001945445 -0.002824583 -0.0029875294 -197.73282 0 1329800 -197.73282 -197.73282 -0.004132588 -0.0039233143 -0.0045344666 -0.0039399831 -197.73282 0 1329900 -197.73282 -197.73282 -0.0043482064 -0.0050192711 -0.0025728915 -0.0054524567 -197.73282 0 1330000 -197.73282 -197.73282 0.0029803554 -0.0078262206 0.013875942 0.0028913446 -197.73282 0 1330042 -197.73282 -197.73282 -0.0005588186 0.00035501292 0.0040727457 -0.0061042144 -197.73282 0 Loop time of 27.31 on 1 procs for 1107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.732797712 -197.73282249 -197.73282249 Force two-norm initial, final = 0.0617846 3.10327e-05 Force max component initial, final = 0.050998 2.4907e-05 Final line search alpha, max atom move = 1 2.4907e-05 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.539 | 25.539 | 25.539 | 0.0 | 93.52 Neigh | 0.10567 | 0.10567 | 0.10567 | 0.0 | 0.39 Comm | 0.40483 | 0.40483 | 0.40483 | 0.0 | 1.48 Output | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.00 Modify | 0.002413 | 0.002413 | 0.002413 | 0.0 | 0.01 Other | | 1.258 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 1330042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330042 -197.66588 -197.66588 22.877298 -49.944437 -10.914255 129.49059 -197.66588 0 1330100 -197.66795 -197.66795 1.816617 -0.2951772 4.4502514 1.2947769 -197.66795 0 1330200 -197.66803 -197.66803 0.8010751 -0.36037197 3.9748552 -1.2112579 -197.66803 0 1330300 -197.66805 -197.66805 0.18273889 -0.35570055 0.21776136 0.68615584 -197.66805 0 1330400 -197.66805 -197.66805 -0.044437573 -0.058059719 -0.056158671 -0.01909433 -197.66805 0 1330500 -197.66805 -197.66805 -0.083446172 -0.070412723 -0.066965751 -0.11296004 -197.66805 0 1330600 -197.66805 -197.66805 -0.032758652 -0.032247653 -0.031819553 -0.03420875 -197.66805 0 1330700 -197.66805 -197.66805 0.084037458 0.085461273 0.10074479 0.065906309 -197.66805 0 1330800 -197.66805 -197.66805 -0.0049766706 0.001868871 -0.0026461928 -0.01415269 -197.66805 0 1330900 -197.66805 -197.66805 0.00020444106 -0.00029862165 -0.0085027783 0.0094147232 -197.66805 0 1330948 -197.66805 -197.66805 0.00077704819 0.00047476626 0.0022639946 -0.0004076163 -197.66805 0 Loop time of 23.6239 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.665876858 -197.668051845 -197.668051845 Force two-norm initial, final = 0.576719 1.66919e-05 Force max component initial, final = 0.528383 9.23984e-06 Final line search alpha, max atom move = 1 9.23984e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.983 | 20.983 | 20.983 | 0.0 | 88.82 Neigh | 1.2915 | 1.2915 | 1.2915 | 0.0 | 5.47 Comm | 0.53849 | 0.53849 | 0.53849 | 0.0 | 2.28 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0019498 | 0.0019498 | 0.0019498 | 0.0 | 0.01 Other | | 0.8086 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 210 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330948 -197.61083 -197.61083 20.489558 -43.821461 -7.9027325 113.19287 -197.61083 0 1331000 -197.61237 -197.61237 -0.27902434 -0.55744295 -1.5151388 1.2355087 -197.61237 0 1331100 -197.61241 -197.61241 2.4074229 0.55220656 0.87847541 5.7915868 -197.61241 0 1331200 -197.61245 -197.61245 -0.13054816 -2.2403189 -1.4044289 3.2531033 -197.61245 0 1331300 -197.61245 -197.61245 0.037513392 0.011095534 0.030176109 0.071268533 -197.61245 0 1331400 -197.61245 -197.61245 0.036843211 -0.042396599 -0.076193037 0.22911927 -197.61245 0 1331500 -197.61245 -197.61245 0.021322031 0.041943926 -0.024692494 0.04671466 -197.61245 0 1331600 -197.61245 -197.61245 -0.0059048639 -0.032070066 -0.0068706201 0.021226094 -197.61245 0 1331700 -197.61245 -197.61245 0.0030771316 -0.00069731192 0.0040108011 0.0059179057 -197.61245 0 1331800 -197.61245 -197.61245 0.00040207865 -0.00077925824 0.0015181371 0.00046735709 -197.61245 0 1331900 -197.61245 -197.61245 -0.002019109 -0.0033358416 -0.00020918306 -0.0025123022 -197.61245 0 1331906 -197.61245 -197.61245 -0.0014409568 -0.00076486463 -0.0012192319 -0.0023387738 -197.61245 0 Loop time of 25.4606 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 = -197.610834506 -197.612448977 -197.612448977 Force two-norm initial, final = 0.503733 1.23614e-05 Force max component initial, final = 0.461995 9.54452e-06 Final line search alpha, max atom move = 1 9.54452e-06 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.142 | 22.142 | 22.142 | 0.0 | 86.96 Neigh | 1.7704 | 1.7704 | 1.7704 | 0.0 | 6.95 Comm | 0.53816 | 0.53816 | 0.53816 | 0.0 | 2.11 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.018361 | 0.018361 | 0.018361 | 0.0 | 0.07 Other | | 0.9915 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 298 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331906 -197.56631 -197.56631 15.995025 -37.346211 -5.92897 91.260256 -197.56631 0 1332000 -197.56734 -197.56734 1.2893024 1.0983227 0.69916307 2.0704213 -197.56734 0 1332100 -197.56735 -197.56735 2.4333744 2.2208645 2.3333135 2.7459452 -197.56735 0 1332200 -197.56737 -197.56737 0.072626582 0.022154045 0.020686219 0.17503948 -197.56737 0 1332300 -197.56737 -197.56737 0.051542599 0.050924659 -0.026201791 0.12990493 -197.56737 0 1332400 -197.56737 -197.56737 0.07713223 0.22039089 0.078495542 -0.067489741 -197.56737 0 1332500 -197.56737 -197.56737 0.0076818283 0.0031751149 0.0022537013 0.017616669 -197.56737 0 1332600 -197.56737 -197.56737 0.0044852873 0.010215659 0.0071552881 -0.0039150857 -197.56737 0 1332692 -197.56737 -197.56737 -3.6367994e-06 -2.8264158e-06 -7.2301296e-06 -8.5385265e-07 -197.56737 0 Loop time of 21.1015 on 1 procs for 786 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.566311596 -197.567367061 -197.567367061 Force two-norm initial, final = 0.409133 2.79981e-07 Force max component initial, final = 0.372564 6.17398e-08 Final line search alpha, max atom move = 1 6.17398e-08 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.871 | 17.871 | 17.871 | 0.0 | 84.69 Neigh | 1.8089 | 1.8089 | 1.8089 | 0.0 | 8.57 Comm | 0.51781 | 0.51781 | 0.51781 | 0.0 | 2.45 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.018018 | 0.018018 | 0.018018 | 0.0 | 0.09 Other | | 0.8852 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 262 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332692 -197.53315 -197.53315 12.128418 -27.546548 -4.7311129 68.662914 -197.53315 0 1332700 -197.53355 -197.53355 -1.5962253 -19.765752 15.613939 -0.6368622 -197.53355 0 1332800 -197.53372 -197.53372 0.41329383 0.81873363 1.3029779 -0.88183006 -197.53372 0 1332900 -197.53373 -197.53373 1.5412618 1.1711239 1.4388942 2.0137675 -197.53373 0 1333000 -197.53374 -197.53374 0.0059329298 0.04225818 0.04611374 -0.070573131 -197.53374 0 1333100 -197.53374 -197.53374 -0.035257663 -0.0085643845 -0.041940133 -0.055268473 -197.53374 0 1333200 -197.53374 -197.53374 0.10943978 0.088093071 0.15834057 0.081885715 -197.53374 0 1333300 -197.53374 -197.53374 0.0021840272 0.0061611937 -0.0081111215 0.0085020096 -197.53374 0 1333400 -197.53374 -197.53374 0.00014718404 0.00024657684 0.0002455068 -5.0531511e-05 -197.53374 0 1333477 -197.53374 -197.53374 -1.3046128e-09 -3.6923556e-09 -3.0786547e-09 2.8571718e-09 -197.53374 0 Loop time of 20.6413 on 1 procs for 785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.533151775 -197.533737809 -197.533737809 Force two-norm initial, final = 0.307029 1.61008e-10 Force max component initial, final = 0.280365 3.68686e-11 Final line search alpha, max atom move = 0.5 1.84343e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.801 | 17.801 | 17.801 | 0.0 | 86.24 Neigh | 1.4631 | 1.4631 | 1.4631 | 0.0 | 7.09 Comm | 0.4227 | 0.4227 | 0.4227 | 0.0 | 2.05 Output | 0.00035453 | 0.00035453 | 0.00035453 | 0.0 | 0.00 Modify | 0.0017416 | 0.0017416 | 0.0017416 | 0.0 | 0.01 Other | | 0.9521 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 208 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1333477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333477 -197.51193 -197.51193 7.003167 -19.248668 -2.9682938 43.226463 -197.51193 0 1333500 -197.51214 -197.51214 5.0562297 5.7358263 5.3304396 4.1024233 -197.51214 0 1333600 -197.51217 -197.51217 0.77739334 0.4859635 1.2122964 0.63392008 -197.51217 0 1333700 -197.51218 -197.51218 0.68064742 1.1502592 0.63413518 0.25754789 -197.51218 0 1333800 -197.51218 -197.51218 -0.4952123 -0.24303349 -0.22688729 -1.0157161 -197.51218 0 1333900 -197.51218 -197.51218 0.099114445 0.03963422 0.29072005 -0.033010933 -197.51218 0 1334000 -197.51218 -197.51218 0.021331797 0.0095256247 -0.011699051 0.066168817 -197.51218 0 1334100 -197.51218 -197.51218 0.011362763 0.023049443 0.014088526 -0.0030496794 -197.51218 0 1334200 -197.51218 -197.51218 -0.0034059891 -0.015655002 0.050959381 -0.045522346 -197.51218 0 1334300 -197.51218 -197.51218 -0.0020599582 -0.0040837396 -0.0075541752 0.0054580403 -197.51218 0 1334400 -197.51218 -197.51218 -0.0079201067 -0.0084631475 -0.0090208547 -0.0062763179 -197.51218 0 1334481 -197.51218 -197.51218 0.0011499177 0.0024124148 0.0014349329 -0.00039759455 -197.51218 0 Loop time of 24.9742 on 1 procs for 1004 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.511932921 -197.512176339 -197.512176339 Force two-norm initial, final = 0.196397 2.2544e-05 Force max component initial, final = 0.176527 9.85333e-06 Final line search alpha, max atom move = 1 9.85333e-06 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.146 | 23.146 | 23.146 | 0.0 | 92.68 Neigh | 0.46356 | 0.46356 | 0.46356 | 0.0 | 1.86 Comm | 0.3909 | 0.3909 | 0.3909 | 0.0 | 1.57 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.002121 | 0.002121 | 0.002121 | 0.0 | 0.01 Other | | 0.9708 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1334481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334481 -197.50302 -197.50302 3.0026287 -9.104893 0.23675907 17.87602 -197.50302 0 1334500 -197.50306 -197.50306 0.16442343 -0.079731017 -0.17517856 0.74817987 -197.50306 0 1334600 -197.50307 -197.50307 -0.25075486 -0.56586119 -0.24604708 0.05964371 -197.50307 0 1334700 -197.50307 -197.50307 0.026952528 0.042923542 0.080156791 -0.042222747 -197.50307 0 1334800 -197.50307 -197.50307 -0.0053627669 -0.0029581848 -0.0071613976 -0.0059687182 -197.50307 0 1334900 -197.50307 -197.50307 -0.013751316 -0.0036246525 -0.025095491 -0.012533803 -197.50307 0 1335000 -197.50307 -197.50307 -0.00078084495 0.0033559936 -0.0016576389 -0.0040408896 -197.50307 0 1335004 -197.50307 -197.50307 -0.00050350639 -0.0015273087 0.0011833867 -0.0011665972 -197.50307 0 Loop time of 13.1048 on 1 procs for 523 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.503017911 -197.503066586 -197.503066586 Force two-norm initial, final = 0.0832529 1.37992e-05 Force max component initial, final = 0.0730083 6.23821e-06 Final line search alpha, max atom move = 1 6.23821e-06 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.319 | 12.319 | 12.319 | 0.0 | 94.00 Neigh | 0.20993 | 0.20993 | 0.20993 | 0.0 | 1.60 Comm | 0.17079 | 0.17079 | 0.17079 | 0.0 | 1.30 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0011222 | 0.0011222 | 0.0011222 | 0.0 | 0.01 Other | | 0.4035 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1335004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335004 -197.50648 -197.50648 -0.7167615 3.3450271 0.66702026 -6.1623318 -197.50648 0 1335100 -197.50649 -197.50649 0.039338024 0.074571033 -0.041925163 0.085368202 -197.50649 0 1335200 -197.50649 -197.50649 -0.089750214 -0.24498302 -0.14579703 0.12152941 -197.50649 0 1335300 -197.50649 -197.50649 0.097775604 0.17326901 0.023395455 0.096662342 -197.50649 0 1335384 -197.50649 -197.50649 0.00052762054 0.00049866152 0.00071194064 0.00037225947 -197.50649 0 Loop time of 9.35861 on 1 procs for 380 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.506479459 -197.506490681 -197.506490681 Force two-norm initial, final = 0.0296534 7.32427e-06 Force max component initial, final = 0.0251688 2.90776e-06 Final line search alpha, max atom move = 1 2.90776e-06 Iterations, force evaluations = 380 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7054 | 8.7054 | 8.7054 | 0.0 | 93.02 Neigh | 0.083813 | 0.083813 | 0.083813 | 0.0 | 0.90 Comm | 0.15637 | 0.15637 | 0.15637 | 0.0 | 1.67 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.01 Other | | 0.412 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 1335384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335384 -197.52225 -197.52225 -6.1246565 12.362214 1.6335652 -32.369749 -197.52225 0 1335400 -197.52236 -197.52236 -1.7777627 4.2518647 -4.5911006 -4.9940522 -197.52236 0 1335500 -197.52238 -197.52238 0.62440276 1.2668047 1.0237773 -0.41737372 -197.52238 0 1335600 -197.52239 -197.52239 -0.72831123 -0.65799911 -0.62348699 -0.90344759 -197.52239 0 1335700 -197.52239 -197.52239 0.025017822 -0.034877524 -0.0040721476 0.11400314 -197.52239 0 1335800 -197.52239 -197.52239 -0.0082383601 -0.010379233 0.025175299 -0.039511146 -197.52239 0 1335900 -197.52239 -197.52239 0.011662511 0.028182705 0.025443631 -0.018638805 -197.52239 0 1336000 -197.52239 -197.52239 0.0016749015 0.0010337864 0.0033281991 0.00066271903 -197.52239 0 1336100 -197.52239 -197.52239 0.00046662405 -0.0014582761 -0.0017532657 0.0046114139 -197.52239 0 1336200 -197.52239 -197.52239 2.1273062e-07 7.9176718e-06 -8.001854e-06 7.2237408e-07 -197.52239 0 1336300 -197.52239 -197.52239 1.315707e-08 2.8764775e-07 -1.5374239e-07 -9.4434155e-08 -197.52239 0 1336400 -197.52239 -197.52239 5.9350208e-09 8.1811738e-09 7.9143004e-09 1.7095882e-09 -197.52239 0 1336417 -197.52239 -197.52239 -4.3683274e-09 -1.1827097e-08 -9.8531225e-09 8.5752373e-09 -197.52239 0 Loop time of 25.6407 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.522250759 -197.522386911 -197.522386911 Force two-norm initial, final = 0.143738 7.77215e-11 Force max component initial, final = 0.132206 4.8299e-11 Final line search alpha, max atom move = 1 4.8299e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.927 | 23.927 | 23.927 | 0.0 | 93.31 Neigh | 0.23697 | 0.23697 | 0.23697 | 0.0 | 0.92 Comm | 0.35642 | 0.35642 | 0.35642 | 0.0 | 1.39 Output | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.00 Modify | 0.014506 | 0.014506 | 0.014506 | 0.0 | 0.06 Other | | 1.106 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1336417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336417 -197.55005 -197.55005 -9.8195876 23.390513 3.4792654 -56.328541 -197.55005 0 1336500 -197.55044 -197.55044 1.0181416 -0.70177438 -0.032600221 3.7887994 -197.55044 0 1336600 -197.55045 -197.55045 0.034381349 0.54206202 -0.29533593 -0.14358205 -197.55045 0 1336700 -197.55046 -197.55046 0.26794705 0.51545308 0.53359155 -0.24520347 -197.55046 0 1336800 -197.55046 -197.55046 -0.15359949 0.094254308 -0.2757358 -0.27931699 -197.55046 0 1336900 -197.55046 -197.55046 0.21210255 0.29588121 0.05155026 0.28887619 -197.55046 0 1337000 -197.55046 -197.55046 0.006573763 -0.003248168 0.0042451022 0.018724355 -197.55046 0 1337100 -197.55046 -197.55046 -0.0016140146 -0.0051076369 0.011391089 -0.011125496 -197.55046 0 1337200 -197.55046 -197.55046 -1.3554069e-05 -1.8801585e-05 -2.33335e-05 1.4728789e-06 -197.55046 0 1337273 -197.55046 -197.55046 -1.1616643e-07 -6.888934e-07 1.1519846e-08 3.2887428e-07 -197.55046 0 Loop time of 22.0733 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.550054593 -197.550460615 -197.550460615 Force two-norm initial, final = 0.252973 9.22681e-09 Force max component initial, final = 0.230043 2.81282e-09 Final line search alpha, max atom move = 0.5 1.40641e-09 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.545 | 19.545 | 19.545 | 0.0 | 88.55 Neigh | 1.0883 | 1.0883 | 1.0883 | 0.0 | 4.93 Comm | 0.48572 | 0.48572 | 0.48572 | 0.0 | 2.20 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.014116 | 0.014116 | 0.014116 | 0.0 | 0.06 Other | | 0.9397 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 172 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337273 -197.58943 -197.58943 -14.021017 30.804018 5.4761134 -78.343181 -197.58943 0 1337300 -197.59009 -197.59009 -1.1127462 -3.3081615 -6.021772 5.9916949 -197.59009 0 1337400 -197.59021 -197.59021 -3.738336 -0.63783401 -3.785917 -6.7912569 -197.59021 0 1337500 -197.59023 -197.59023 -0.093111391 -0.070560546 -0.076584634 -0.13218899 -197.59023 0 1337600 -197.59023 -197.59023 0.076839671 0.251298 0.4835982 -0.50437718 -197.59023 0 1337700 -197.59023 -197.59023 -0.08417602 -0.0025585763 -0.12601654 -0.12395295 -197.59023 0 1337800 -197.59023 -197.59023 0.15282015 0.20444392 0.15945375 0.094562779 -197.59023 0 1337900 -197.59023 -197.59023 0.0070661119 0.0076045543 0.0069481302 0.0066456513 -197.59023 0 1338000 -197.59023 -197.59023 0.00091180508 0.00014175079 0.0059822936 -0.0033886292 -197.59023 0 1338100 -197.59023 -197.59023 -0.00013518669 1.9497838e-06 -0.00013916329 -0.00026834656 -197.59023 0 1338200 -197.59023 -197.59023 -2.4745041e-07 -2.4063064e-07 -1.2077591e-06 7.0603855e-07 -197.59023 0 1338300 -197.59023 -197.59023 1.7624712e-07 2.3493967e-07 6.4983712e-08 2.28818e-07 -197.59023 0 1338400 -197.59023 -197.59023 7.3965115e-10 1.5373093e-09 4.4449014e-10 2.3715397e-10 -197.59023 0 1338479 -197.59023 -197.59023 8.8107318e-10 7.5685085e-10 6.0310031e-10 1.2832684e-09 -197.59023 0 Loop time of 30.5448 on 1 procs for 1206 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.589426588 -197.590231968 -197.590231968 Force two-norm initial, final = 0.349442 7.14467e-12 Force max component initial, final = 0.319913 5.24062e-12 Final line search alpha, max atom move = 1 5.24062e-12 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.368 | 27.368 | 27.368 | 0.0 | 89.60 Neigh | 1.2704 | 1.2704 | 1.2704 | 0.0 | 4.16 Comm | 0.58265 | 0.58265 | 0.58265 | 0.0 | 1.91 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.0026529 | 0.0026529 | 0.0026529 | 0.0 | 0.01 Other | | 1.321 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 181 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338479 -197.63975 -197.63975 -18.213927 38.036252 6.4019561 -99.079989 -197.63975 0 1338500 -197.64084 -197.64084 7.1938378 10.540212 17.623935 -6.5826338 -197.64084 0 1338600 -197.64104 -197.64104 -0.84545208 -0.65986575 -0.52704039 -1.3494501 -197.64104 0 1338700 -197.64106 -197.64106 -0.042077203 -0.18891016 -0.37050219 0.43318074 -197.64106 0 1338800 -197.64106 -197.64106 0.23901094 0.33265162 0.36460492 0.01977627 -197.64106 0 1338900 -197.64106 -197.64106 -0.22452291 -0.35430608 -0.35633606 0.037073403 -197.64106 0 1339000 -197.64106 -197.64106 -0.07918714 -0.093922793 -0.093334743 -0.050303885 -197.64106 0 1339100 -197.64106 -197.64106 0.0040660072 -0.0026003291 0.0048003701 0.0099979805 -197.64106 0 1339200 -197.64106 -197.64106 9.9118675e-05 -0.00060251339 0.0026076529 -0.0017077835 -197.64106 0 1339300 -197.64106 -197.64106 0.00096024534 0.0057307966 -0.0029755421 0.0001254815 -197.64106 0 1339400 -197.64106 -197.64106 1.5528009e-05 0.00056777654 -6.3999774e-05 -0.00045719274 -197.64106 0 1339500 -197.64106 -197.64106 3.4010168e-05 -5.0920724e-05 0.00013565701 1.7294222e-05 -197.64106 0 1339600 -197.64106 -197.64106 1.1079183e-06 -6.7814397e-06 9.7690378e-06 3.3615675e-07 -197.64106 0 1339660 -197.64106 -197.64106 3.0640606e-08 2.9786145e-08 4.1430792e-08 2.0704881e-08 -197.64106 0 Loop time of 29.9475 on 1 procs for 1181 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.639754146 -197.641057917 -197.641057917 Force two-norm initial, final = 0.440396 2.41846e-10 Force max component initial, final = 0.404523 1.69128e-10 Final line search alpha, max atom move = 1 1.69128e-10 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.045 | 27.045 | 27.045 | 0.0 | 90.31 Neigh | 1.3208 | 1.3208 | 1.3208 | 0.0 | 4.41 Comm | 0.43108 | 0.43108 | 0.43108 | 0.0 | 1.44 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.00 Modify | 0.018881 | 0.018881 | 0.018881 | 0.0 | 0.06 Other | | 1.131 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 154 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 : 1339660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339660 -197.69992 -197.69992 -20.356525 45.069522 10.070693 -116.20979 -197.69992 0 1339700 -197.70155 -197.70155 16.185238 13.985411 17.153354 17.416949 -197.70155 0 1339800 -197.70171 -197.70171 4.2487014 5.3768548 6.304141 1.0651084 -197.70171 0 1339900 -197.70175 -197.70175 0.165177 1.9341484 0.14315752 -1.5817749 -197.70175 0 1340000 -197.70176 -197.70176 -1.53134 -1.1283697 -1.6036421 -1.8620083 -197.70176 0 1340100 -197.70176 -197.70176 -0.04892332 -0.044834306 -0.042742103 -0.059193551 -197.70176 0 1340200 -197.70176 -197.70176 0.024943034 0.15096827 0.13920856 -0.21534772 -197.70176 0 1340300 -197.70176 -197.70176 -0.17717896 -0.15787108 -0.17033275 -0.20333305 -197.70176 0 1340400 -197.70176 -197.70176 -0.00077442017 -0.016580844 0.028833005 -0.014575421 -197.70176 0 1340500 -197.70176 -197.70176 0.014374218 0.019092601 0.027243426 -0.003213372 -197.70176 0 1340556 -197.70176 -197.70176 -0.00020797006 -0.00081046964 -0.0003273725 0.00051393195 -197.70176 0 Loop time of 23.9705 on 1 procs for 896 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.699918754 -197.701756536 -197.701756536 Force two-norm initial, final = 0.517936 5.67667e-06 Force max component initial, final = 0.474359 3.30681e-06 Final line search alpha, max atom move = 1 3.30681e-06 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.561 | 20.561 | 20.561 | 0.0 | 85.78 Neigh | 1.8442 | 1.8442 | 1.8442 | 0.0 | 7.69 Comm | 0.53221 | 0.53221 | 0.53221 | 0.0 | 2.22 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.0019577 | 0.0019577 | 0.0019577 | 0.0 | 0.01 Other | | 1.031 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 286 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1340556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340556 -197.76839 -197.76839 -23.385479 47.68647 12.700697 -130.54361 -197.76839 0 1340600 -197.77057 -197.77057 -5.2457923 -10.288935 2.0902318 -7.5386742 -197.77057 0 1340700 -197.77075 -197.77075 4.2633876 5.407754 4.8440966 2.5383123 -197.77075 0 1340800 -197.77077 -197.77077 -1.0838987 -0.076097783 -1.2997773 -1.8758211 -197.77077 0 1340900 -197.77077 -197.77077 0.043609282 -0.10838185 -0.060887126 0.30009682 -197.77077 0 1341000 -197.77077 -197.77077 -0.31700397 -0.53477698 -0.52063365 0.10439873 -197.77077 0 1341100 -197.77077 -197.77077 -0.23263502 -0.13300067 -0.13268964 -0.43221474 -197.77077 0 1341200 -197.77077 -197.77077 -0.11654002 -0.07847803 -0.080243932 -0.1908981 -197.77077 0 1341300 -197.77077 -197.77077 -0.012861506 -0.030322363 -0.015455202 0.0071930475 -197.77077 0 1341400 -197.77077 -197.77077 0.026418526 0.017059541 0.038883733 0.023312305 -197.77077 0 1341500 -197.77077 -197.77077 0.00011410056 -0.00022440717 0.00020823655 0.0003584723 -197.77077 0 1341600 -197.77077 -197.77077 -6.7526278e-05 -0.00011375197 0.00030866908 -0.00039749595 -197.77077 0 1341613 -197.77077 -197.77077 8.9246086e-09 8.7150615e-07 -3.7786145e-07 -4.6687087e-07 -197.77077 0 Loop time of 26.8887 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.76839101 -197.770772051 -197.770772051 Force two-norm initial, final = 0.578103 1.41883e-07 Force max component initial, final = 0.532744 3.10636e-08 Final line search alpha, max atom move = 0.5 1.55318e-08 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.306 | 24.306 | 24.306 | 0.0 | 90.39 Neigh | 0.95043 | 0.95043 | 0.95043 | 0.0 | 3.53 Comm | 0.45843 | 0.45843 | 0.45843 | 0.0 | 1.70 Output | 0.016784 | 0.016784 | 0.016784 | 0.0 | 0.06 Modify | 0.014571 | 0.014571 | 0.014571 | 0.0 | 0.05 Other | | 1.143 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 155 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 : 1341613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341613 -197.84326 -197.84326 -24.930502 48.608296 16.789448 -140.18925 -197.84326 0 1341700 -197.846 -197.846 -0.1979773 -0.025397757 0.91555903 -1.4840932 -197.846 0 1341800 -197.84607 -197.84607 1.6844665 1.9042064 3.4739488 -0.32475577 -197.84607 0 1341900 -197.84609 -197.84609 0.552647 0.018299586 1.0385634 0.60107796 -197.84609 0 1342000 -197.84609 -197.84609 0.1722283 0.16784549 0.30628552 0.042553887 -197.84609 0 1342100 -197.84609 -197.84609 -0.39188881 -0.15725249 -0.15032247 -0.86809148 -197.84609 0 1342200 -197.84609 -197.84609 -0.012355205 0.022544158 0.022730878 -0.08234065 -197.84609 0 1342300 -197.84609 -197.84609 0.0034838967 0.0038984983 0.0039047358 0.0026484562 -197.84609 0 1342400 -197.84609 -197.84609 -0.0050750456 -0.0053383623 -0.0043265233 -0.0055602512 -197.84609 0 1342500 -197.84609 -197.84609 -0.00048657762 0.0041854109 -0.00041717258 -0.0052279711 -197.84609 0 1342600 -197.84609 -197.84609 -0.011274785 -0.016912537 -0.0087726037 -0.008139214 -197.84609 0 1342700 -197.84609 -197.84609 -0.00021659559 -0.00024064975 -0.00021302615 -0.00019611088 -197.84609 0 1342800 -197.84609 -197.84609 -0.00049832919 -0.00020672239 -0.00061936837 -0.00066889682 -197.84609 0 1342882 -197.84609 -197.84609 -6.1836934e-08 -1.0672091e-06 3.694694e-06 -2.8129957e-06 -197.84609 0 Loop time of 32.8564 on 1 procs for 1269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.843259048 -197.846089779 -197.846089779 Force two-norm initial, final = 0.61862 2.02327e-08 Force max component initial, final = 0.571954 1.50706e-08 Final line search alpha, max atom move = 1 1.50706e-08 Iterations, force evaluations = 1269 2537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.385 | 29.385 | 29.385 | 0.0 | 89.43 Neigh | 1.6354 | 1.6354 | 1.6354 | 0.0 | 4.98 Comm | 0.56813 | 0.56813 | 0.56813 | 0.0 | 1.73 Output | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.00 Modify | 0.002701 | 0.002701 | 0.002701 | 0.0 | 0.01 Other | | 1.265 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 277 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342882 -197.92199 -197.92199 -25.845386 45.992808 21.209122 -144.73809 -197.92199 0 1342900 -197.92449 -197.92449 7.1605728 1.7975221 -30.714743 50.398939 -197.92449 0 1343000 -197.92504 -197.92504 -2.5134415 0.096249075 -2.5177498 -5.1188238 -197.92504 0 1343100 -197.92509 -197.92509 0.679613 -0.40499007 1.3752522 1.0685768 -197.92509 0 1343200 -197.9251 -197.9251 0.33680308 0.5280793 0.57290237 -0.090572435 -197.9251 0 1343300 -197.9251 -197.9251 0.05853374 0.015842504 -0.031108699 0.19086741 -197.9251 0 1343400 -197.9251 -197.9251 0.11725008 0.03251336 0.051291424 0.26794547 -197.9251 0 1343500 -197.9251 -197.9251 0.16473473 0.091336775 0.096307753 0.30655966 -197.9251 0 1343600 -197.9251 -197.9251 -0.05682283 -0.030558083 -0.080930557 -0.058979851 -197.9251 0 1343700 -197.9251 -197.9251 0.036418876 0.020051584 0.022007192 0.067197851 -197.9251 0 1343800 -197.9251 -197.9251 -0.0048447014 -0.079734563 -0.057673886 0.12287434 -197.9251 0 1343900 -197.9251 -197.9251 0.00035787286 0.0019354921 0.022898918 -0.023760792 -197.9251 0 1344000 -197.9251 -197.9251 0.0030386108 0.0035982083 0.0023664306 0.0031511934 -197.9251 0 1344100 -197.9251 -197.9251 6.4269785e-06 -2.6682008e-05 3.7265768e-05 8.6971757e-06 -197.9251 0 1344133 -197.9251 -197.9251 1.0007828e-07 2.1801822e-07 3.9963547e-09 7.822028e-08 -197.9251 0 Loop time of 31.8611 on 1 procs for 1251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.92199164 -197.925099933 -197.925099933 Force two-norm initial, final = 0.635403 3.45376e-09 Force max component initial, final = 0.590353 8.8876e-10 Final line search alpha, max atom move = 0.5 4.4438e-10 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.985 | 28.985 | 28.985 | 0.0 | 90.97 Neigh | 1.3052 | 1.3052 | 1.3052 | 0.0 | 4.10 Comm | 0.39444 | 0.39444 | 0.39444 | 0.0 | 1.24 Output | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.00 Modify | 0.0027483 | 0.0027483 | 0.0027483 | 0.0 | 0.01 Other | | 1.173 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 184 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 : 1344133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344133 -198.0015 -198.0015 -25.756482 39.74163 27.471921 -144.483 -198.0015 0 1344200 -198.00437 -198.00437 -6.8573432 -18.814466 -0.34825644 -1.4093073 -198.00437 0 1344300 -198.00459 -198.00459 -2.1773244 -3.3336054 0.93488947 -4.1332572 -198.00459 0 1344400 -198.00465 -198.00465 -1.5653352 -1.9366088 0.30966999 -3.0690667 -198.00465 0 1344500 -198.00467 -198.00467 -0.11216847 -0.060540733 -0.03381997 -0.24214469 -198.00467 0 1344600 -198.00467 -198.00467 -0.18455847 -0.33528811 -0.20324558 -0.015141714 -198.00467 0 1344700 -198.00467 -198.00467 -0.1606929 -0.24079451 -0.30979224 0.068508043 -198.00467 0 1344800 -198.00467 -198.00467 -0.12566412 -0.24342077 -0.20535283 0.071781248 -198.00467 0 1344900 -198.00467 -198.00467 0.0077196377 -0.044476483 -0.021349692 0.088985088 -198.00467 0 1345000 -198.00467 -198.00467 0.10339163 0.20514869 0.24293718 -0.13791097 -198.00467 0 1345100 -198.00467 -198.00467 0.077863393 0.021647903 0.049594978 0.1623473 -198.00467 0 1345200 -198.00467 -198.00467 -0.046153842 -0.03538122 -0.036554236 -0.06652607 -198.00467 0 1345300 -198.00467 -198.00467 -0.014746212 -0.022225339 -0.024205278 0.0021919794 -198.00467 0 1345400 -198.00467 -198.00467 -0.0096686413 -0.016527263 -0.033775261 0.0212966 -198.00467 0 1345500 -198.00467 -198.00467 -0.0068903129 -0.0098339997 0.0075991605 -0.0184361 -198.00467 0 1345552 -198.00467 -198.00467 -0.0028747165 -0.00045888988 -0.0054471181 -0.0027181416 -198.00467 0 Loop time of 37.0351 on 1 procs for 1419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.001496428 -198.004668456 -198.004668456 Force two-norm initial, final = 0.631249 2.86001e-05 Force max component initial, final = 0.589146 2.2205e-05 Final line search alpha, max atom move = 1 2.2205e-05 Iterations, force evaluations = 1419 2838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.7 | 32.7 | 32.7 | 0.0 | 88.29 Neigh | 2.1576 | 2.1576 | 2.1576 | 0.0 | 5.83 Comm | 0.64407 | 0.64407 | 0.64407 | 0.0 | 1.74 Output | 0.016937 | 0.016937 | 0.016937 | 0.0 | 0.05 Modify | 0.0030713 | 0.0030713 | 0.0030713 | 0.0 | 0.01 Other | | 1.513 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 353 Dangerous builds = 269 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345552 -198.07813 -198.07813 -24.510484 29.435278 32.862972 -135.8297 -198.07813 0 1345600 -198.08073 -198.08073 -2.3846567 0.71548276 11.789697 -19.65915 -198.08073 0 1345700 -198.08102 -198.08102 -0.33605016 -1.2460726 -2.8888367 3.1267588 -198.08102 0 1345800 -198.08108 -198.08108 0.86773244 0.31780064 1.5285313 0.75686533 -198.08108 0 1345900 -198.08109 -198.08109 0.4296692 0.16989589 0.50916884 0.60994285 -198.08109 0 1346000 -198.08109 -198.08109 0.37468667 0.53319725 0.6008138 -0.0099510519 -198.08109 0 1346100 -198.08109 -198.08109 0.17204563 0.31699147 0.29810172 -0.098956307 -198.08109 0 1346200 -198.08109 -198.08109 0.076859219 0.14797495 0.17092629 -0.088323589 -198.08109 0 1346300 -198.08109 -198.08109 0.056456807 0.077086075 0.052991398 0.039292947 -198.08109 0 1346400 -198.08109 -198.08109 0.17713143 0.31752469 0.11775712 0.096112486 -198.08109 0 1346500 -198.08109 -198.08109 -0.1513172 -0.015925189 -0.030720683 -0.40730573 -198.08109 0 1346600 -198.08109 -198.08109 0.16621074 0.16767255 0.19130111 0.13965858 -198.08109 0 1346700 -198.08109 -198.08109 0.060322842 0.077385098 0.029829958 0.073753468 -198.08109 0 1346800 -198.08109 -198.08109 -0.002407121 0.00093439609 -0.0046100903 -0.0035456687 -198.08109 0 1346900 -198.08109 -198.08109 0.012360233 0.013102812 0.012887052 0.011090834 -198.08109 0 1347000 -198.08109 -198.08109 -0.0067055147 -0.0026841909 -0.010917803 -0.0065145505 -198.08109 0 1347100 -198.08109 -198.08109 0.0085120949 0.0094997866 0.0074593646 0.0085771336 -198.08109 0 1347200 -198.08109 -198.08109 0.0020189867 0.0034347937 -0.0025239908 0.0051461572 -198.08109 0 1347300 -198.08109 -198.08109 -0.0023861102 0.00092033173 -0.0042404492 -0.003838213 -198.08109 0 1347400 -198.08109 -198.08109 0.00017033217 -0.00015137979 0.00039401696 0.00026835933 -198.08109 0 1347402 -198.08109 -198.08109 -2.12794e-06 6.9173455e-06 -9.0270537e-06 -4.2741117e-06 -198.08109 0 Loop time of 47.0929 on 1 procs for 1850 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.078129601 -198.081088684 -198.081088684 Force two-norm initial, final = 0.592039 3.38098e-07 Force max component initial, final = 0.553717 8.81837e-08 Final line search alpha, max atom move = 0.5 4.40919e-08 Iterations, force evaluations = 1850 3699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.36 | 42.36 | 42.36 | 0.0 | 89.95 Neigh | 2.1317 | 2.1317 | 2.1317 | 0.0 | 4.53 Comm | 0.7423 | 0.7423 | 0.7423 | 0.0 | 1.58 Output | 0.01305 | 0.01305 | 0.01305 | 0.0 | 0.03 Modify | 0.0040548 | 0.0040548 | 0.0040548 | 0.0 | 0.01 Other | | 1.842 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 318 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347402 -198.14802 -198.14802 -21.617733 16.015076 38.676946 -119.54522 -198.14802 0 1347500 -198.1503 -198.1503 10.524672 10.820852 15.511844 5.2413218 -198.1503 0 1347600 -198.15041 -198.15041 -0.46140355 -0.94447003 -0.60454284 0.16480222 -198.15041 0 1347700 -198.15043 -198.15043 -0.2702894 -0.3200599 -0.12412411 -0.36668418 -198.15043 0 1347800 -198.15044 -198.15044 -0.28857735 -0.27679634 0.11080866 -0.69974438 -198.15044 0 1347900 -198.15044 -198.15044 0.013177273 0.25367895 0.28765421 -0.50180134 -198.15044 0 1348000 -198.15044 -198.15044 -0.16471856 -0.11097953 -0.10831369 -0.27486245 -198.15044 0 1348100 -198.15044 -198.15044 -0.081273997 -0.261005 -0.2679599 0.28514291 -198.15044 0 1348200 -198.15044 -198.15044 -0.10065052 -0.072137564 -0.071391644 -0.15842235 -198.15044 0 1348300 -198.15044 -198.15044 -0.024098471 -0.037255672 -0.047115429 0.012075688 -198.15044 0 1348400 -198.15044 -198.15044 -0.13184474 -0.10186167 -0.12208604 -0.1715865 -198.15044 0 1348500 -198.15044 -198.15044 -0.0011475463 -0.0013596144 -0.0015490229 -0.00053400157 -198.15044 0 1348600 -198.15044 -198.15044 -0.00010518287 -7.7548618e-05 -5.1267378e-05 -0.00018673261 -198.15044 0 1348700 -198.15044 -198.15044 -7.1332546e-07 -2.1548512e-06 -1.5984454e-06 1.6133202e-06 -198.15044 0 1348800 -198.15044 -198.15044 -1.3954595e-07 7.4695963e-07 -5.1786067e-07 -6.4773682e-07 -198.15044 0 1348844 -198.15044 -198.15044 -2.6340129e-08 -1.2092684e-07 -3.4193451e-07 3.8384096e-07 -198.15044 0 Loop time of 36.6188 on 1 procs for 1442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.148016163 -198.150438535 -198.150438535 Force two-norm initial, final = 0.525375 2.18494e-09 Force max component initial, final = 0.487278 1.565e-09 Final line search alpha, max atom move = 1 1.565e-09 Iterations, force evaluations = 1442 2884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.929 | 32.929 | 32.929 | 0.0 | 89.92 Neigh | 1.7165 | 1.7165 | 1.7165 | 0.0 | 4.69 Comm | 0.59458 | 0.59458 | 0.59458 | 0.0 | 1.62 Output | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.00 Modify | 0.0031564 | 0.0031564 | 0.0031564 | 0.0 | 0.01 Other | | 1.375 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 254 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348844 -198.2072 -198.2072 -16.819715 1.4179751 46.203057 -98.080177 -198.2072 0 1348900 -198.20882 -198.20882 0.04148588 1.9820595 -0.83987885 -1.017723 -198.20882 0 1349000 -198.20889 -198.20889 -0.98757671 -1.0184249 -2.3910365 0.44673121 -198.20889 0 1349100 -198.2089 -198.2089 -0.79983721 0.56872846 -0.90177939 -2.0664607 -198.2089 0 1349200 -198.20891 -198.20891 0.21686242 0.025679554 0.088808845 0.53609885 -198.20891 0 1349300 -198.20891 -198.20891 -0.1029241 -0.054948157 -0.062268327 -0.1915558 -198.20891 0 1349400 -198.20891 -198.20891 -0.11660519 -0.11945184 -0.12618934 -0.10417438 -198.20891 0 1349500 -198.20891 -198.20891 0.0022774103 -0.039497419 0.10689603 -0.060566378 -198.20891 0 1349600 -198.20891 -198.20891 0.00510327 -0.030727392 0.11186637 -0.065829172 -198.20891 0 1349700 -198.20891 -198.20891 0.031406833 0.024379298 0.050455244 0.019385956 -198.20891 0 1349800 -198.20891 -198.20891 -0.0033902595 -0.0066444736 -0.010008717 0.0064824121 -198.20891 0 1349900 -198.20891 -198.20891 -9.3237205e-06 -3.4933631e-05 1.1577741e-05 -4.6152707e-06 -198.20891 0 1350000 -198.20891 -198.20891 -0.00077471316 -0.0017381302 0.00069058023 -0.0012765895 -198.20891 0 1350100 -198.20891 -198.20891 -0.0014667041 -0.0018058139 -0.0020652418 -0.0005290565 -198.20891 0 1350200 -198.20891 -198.20891 0.00023183612 0.00046111371 -2.537534e-05 0.00025976999 -198.20891 0 1350300 -198.20891 -198.20891 0.00012282555 0.0001251675 0.00016280267 8.0506471e-05 -198.20891 0 1350333 -198.20891 -198.20891 3.3110051e-08 -4.4219527e-08 -3.8095058e-08 1.8164474e-07 -198.20891 0 Loop time of 37.825 on 1 procs for 1489 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.207196147 -198.208910763 -198.208910763 Force two-norm initial, final = 0.449418 5.44656e-09 Force max component initial, final = 0.399701 1.08582e-09 Final line search alpha, max atom move = 0.5 5.42911e-10 Iterations, force evaluations = 1489 2977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.109 | 34.109 | 34.109 | 0.0 | 90.18 Neigh | 1.6512 | 1.6512 | 1.6512 | 0.0 | 4.37 Comm | 0.65858 | 0.65858 | 0.65858 | 0.0 | 1.74 Output | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.00 Modify | 0.03185 | 0.03185 | 0.03185 | 0.0 | 0.08 Other | | 1.373 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 230 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350333 -198.25249 -198.25249 -12.125709 -14.693599 51.512026 -73.195553 -198.25249 0 1350400 -198.25342 -198.25342 1.9044424 2.6797069 -2.2023312 5.2359515 -198.25342 0 1350500 -198.25349 -198.25349 -1.2078642 -0.66447723 -1.458826 -1.5002893 -198.25349 0 1350600 -198.2535 -198.2535 0.50004612 0.11735653 0.06904564 1.3137362 -198.2535 0 1350700 -198.25351 -198.25351 -0.091180022 -0.061351046 -0.016144722 -0.1960443 -198.25351 0 1350800 -198.25351 -198.25351 -0.021169565 0.15713721 -0.003973569 -0.21667234 -198.25351 0 1350900 -198.25351 -198.25351 0.053305144 -0.076277656 -0.12283112 0.35902421 -198.25351 0 1351000 -198.25351 -198.25351 -0.001264984 -0.015525127 -0.044605319 0.056335494 -198.25351 0 1351100 -198.25351 -198.25351 -0.018817266 -0.020611394 -0.00072727926 -0.035113126 -198.25351 0 1351200 -198.25351 -198.25351 -0.00086164979 -0.00036095942 -0.00062181999 -0.00160217 -198.25351 0 1351300 -198.25351 -198.25351 -0.00045518646 -0.0021168633 -0.00038110163 0.0011324055 -198.25351 0 1351400 -198.25351 -198.25351 0.00019735024 0.00042364889 -3.0563769e-05 0.00019896561 -198.25351 0 1351452 -198.25351 -198.25351 4.0329678e-07 1.9728615e-06 7.800935e-06 -8.5639061e-06 -198.25351 0 Loop time of 28.2375 on 1 procs for 1119 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.252487105 -198.253506219 -198.253506219 Force two-norm initial, final = 0.37488 1.1375e-07 Force max component initial, final = 0.298241 3.49013e-08 Final line search alpha, max atom move = 1 3.49013e-08 Iterations, force evaluations = 1119 2237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.472 | 25.472 | 25.472 | 0.0 | 90.21 Neigh | 1.075 | 1.075 | 1.075 | 0.0 | 3.81 Comm | 0.57694 | 0.57694 | 0.57694 | 0.0 | 2.04 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.018792 | 0.018792 | 0.018792 | 0.0 | 0.07 Other | | 1.094 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 192 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351452 -198.28204 -198.28204 -6.3614517 -29.670605 57.070775 -46.484524 -198.28204 0 1351500 -198.28249 -198.28249 -1.46849 -3.3086942 1.3564122 -2.4531878 -198.28249 0 1351600 -198.28251 -198.28251 -0.7948596 -1.0961879 -0.56826251 -0.72012838 -198.28251 0 1351700 -198.28251 -198.28251 -0.60012412 -0.18131928 -0.16276416 -1.4562889 -198.28251 0 1351800 -198.28252 -198.28252 0.90569675 1.1297669 0.6848797 0.90244365 -198.28252 0 1351900 -198.28252 -198.28252 0.14752606 0.030501359 0.074083945 0.33799288 -198.28252 0 1352000 -198.28252 -198.28252 0.20502426 0.1025019 0.06448232 0.44808857 -198.28252 0 1352100 -198.28252 -198.28252 0.17557986 0.069722957 0.093925095 0.36309152 -198.28252 0 1352200 -198.28252 -198.28252 0.049150874 0.15013621 0.016275697 -0.018959287 -198.28252 0 1352300 -198.28252 -198.28252 0.15378391 0.2928539 0.29915702 -0.13065921 -198.28252 0 1352400 -198.28252 -198.28252 0.096636769 0.19239148 0.22216134 -0.12464251 -198.28252 0 1352500 -198.28252 -198.28252 0.051630866 0.13516925 0.10293953 -0.083216187 -198.28252 0 1352600 -198.28252 -198.28252 0.086200032 0.1758229 0.17816791 -0.095390714 -198.28252 0 1352700 -198.28252 -198.28252 -0.013456341 0.018613981 -0.027252624 -0.031730381 -198.28252 0 1352800 -198.28252 -198.28252 -0.0023200764 -0.00025802553 0.0019642906 -0.0086664942 -198.28252 0 1352900 -198.28252 -198.28252 0.014647462 0.006884447 0.049998015 -0.012940075 -198.28252 0 1353000 -198.28252 -198.28252 0.0064571156 -0.0035620323 -0.0021456501 0.025079029 -198.28252 0 1353100 -198.28252 -198.28252 0.0071037783 -0.0021848117 -0.0018227729 0.025318919 -198.28252 0 1353200 -198.28252 -198.28252 0.0072064987 -0.00079854129 -0.0011281672 0.023546204 -198.28252 0 1353300 -198.28252 -198.28252 0.17087311 0.19907452 0.14778065 0.16576418 -198.28252 0 1353400 -198.28252 -198.28252 0.0047231144 0.012718125 0.0019524974 -0.00050127955 -198.28252 0 1353500 -198.28252 -198.28252 0.00045759271 0.010482233 0.018440278 -0.027549733 -198.28252 0 1353600 -198.28252 -198.28252 -0.00056033314 -0.00061647797 -0.00095431524 -0.00011020622 -198.28252 0 1353700 -198.28252 -198.28252 -0.00036015575 -4.4928343e-05 -0.0005467026 -0.00048883632 -198.28252 0 1353800 -198.28252 -198.28252 2.9421897e-06 1.052077e-05 6.1845804e-06 -7.878781e-06 -198.28252 0 1353900 -198.28252 -198.28252 1.0659058e-06 4.959332e-07 1.3730692e-06 1.328715e-06 -198.28252 0 1353945 -198.28252 -198.28252 -1.6236715e-09 -2.3845038e-09 -1.9612494e-09 -5.2526134e-10 -198.28252 0 Loop time of 61.3613 on 1 procs for 2493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.282042645 -198.282522787 -198.282522787 Force two-norm initial, final = 0.325952 4.11745e-11 Force max component initial, final = 0.232514 9.7158e-12 Final line search alpha, max atom move = 1 9.7158e-12 Iterations, force evaluations = 2493 4984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.114 | 57.114 | 57.114 | 0.0 | 93.08 Neigh | 0.75159 | 0.75159 | 0.75159 | 0.0 | 1.22 Comm | 0.88317 | 0.88317 | 0.88317 | 0.0 | 1.44 Output | 0.0011706 | 0.0011706 | 0.0011706 | 0.0 | 0.00 Modify | 0.04195 | 0.04195 | 0.04195 | 0.0 | 0.07 Other | | 2.569 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1353945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353945 -198.29596 -198.29596 -1.2042933 -44.568439 59.610691 -18.655132 -198.29596 0 1354000 -198.29612 -198.29612 -0.025184145 0.19013758 0.3516739 -0.61736392 -198.29612 0 1354100 -198.29612 -198.29612 0.55626721 0.85405387 0.88534289 -0.070595137 -198.29612 0 1354200 -198.29612 -198.29612 0.30516336 0.52291987 0.47554613 -0.082975929 -198.29612 0 1354300 -198.29612 -198.29612 0.34122101 0.36287702 0.27186235 0.38892366 -198.29612 0 1354400 -198.29612 -198.29612 -0.080173411 -0.042842697 -0.1896459 -0.0080316406 -198.29612 0 1354500 -198.29612 -198.29612 0.03441345 0.086382983 0.063533728 -0.046676362 -198.29612 0 1354600 -198.29612 -198.29612 0.010128377 0.0086467761 0.0095180708 0.012220285 -198.29612 0 1354700 -198.29612 -198.29612 0.010000185 0.004952843 0.010536927 0.014510785 -198.29612 0 1354800 -198.29612 -198.29612 0.00081248286 -0.00043707997 0.00086426848 0.0020102601 -198.29612 0 1354900 -198.29612 -198.29612 0.00042009245 0.0001346473 -0.00033288689 0.0014585169 -198.29612 0 1355000 -198.29612 -198.29612 0.00045148193 0.00076188109 -0.0023583467 0.0029509114 -198.29612 0 1355100 -198.29612 -198.29612 1.5339998e-05 1.2607265e-05 -4.9519573e-05 8.2932304e-05 -198.29612 0 1355200 -198.29612 -198.29612 -2.2996778e-05 0.00018262305 -0.00010902681 -0.00014258658 -198.29612 0 1355300 -198.29612 -198.29612 1.6020467e-06 -6.6590104e-07 -2.3070313e-07 5.7027443e-06 -198.29612 0 1355394 -198.29612 -198.29612 -4.564919e-06 -3.2546982e-07 -9.5929566e-06 -3.7763305e-06 -198.29612 0 Loop time of 35.3841 on 1 procs for 1449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.295962014 -198.296123287 -198.296123287 Force two-norm initial, final = 0.3132 4.20633e-08 Force max component initial, final = 0.242822 3.90617e-08 Final line search alpha, max atom move = 1 3.90617e-08 Iterations, force evaluations = 1449 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.75 | 32.75 | 32.75 | 0.0 | 92.56 Neigh | 0.32758 | 0.32758 | 0.32758 | 0.0 | 0.93 Comm | 0.66552 | 0.66552 | 0.66552 | 0.0 | 1.88 Output | 0.012834 | 0.012834 | 0.012834 | 0.0 | 0.04 Modify | 0.0032246 | 0.0032246 | 0.0032246 | 0.0 | 0.01 Other | | 1.625 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1355394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355394 -198.29611 -198.29611 -0.031931298 -60.682215 60.497064 0.089357005 -198.29611 0 1355400 -198.29621 -198.29621 -2.7409282 1.6053877 -4.1342173 -5.6939551 -198.29621 0 1355500 -198.29621 -198.29621 0.051081999 -0.045411196 0.053451147 0.14520605 -198.29621 0 1355600 -198.29621 -198.29621 0.0051324586 -0.0042892411 0.011431341 0.0082552762 -198.29621 0 1355700 -198.29621 -198.29621 -0.0035775783 -0.012676731 0.03949543 -0.037551433 -198.29621 0 1355800 -198.29621 -198.29621 -0.082151954 -0.036716023 -0.13323364 -0.076506194 -198.29621 0 1355900 -198.29621 -198.29621 -0.0023847778 -0.0059255496 -0.0016015409 0.00037275704 -198.29621 0 1355945 -198.29621 -198.29621 0.0046217432 0.0045830383 0.0062588697 0.0030233218 -198.29621 0 Loop time of 13.4042 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.296113762 -198.296212626 -198.296212626 Force two-norm initial, final = 0.349066 3.39537e-05 Force max component initial, final = 0.247183 2.54849e-05 Final line search alpha, max atom move = 1 2.54849e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.642 | 12.642 | 12.642 | 0.0 | 94.31 Neigh | 0.037309 | 0.037309 | 0.037309 | 0.0 | 0.28 Comm | 0.20966 | 0.20966 | 0.20966 | 0.0 | 1.56 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.029742 | 0.029742 | 0.029742 | 0.0 | 0.22 Other | | 0.4855 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1355945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355945 -198.28551 -198.28551 -0.50092685 -70.371917 57.358331 11.510805 -198.28551 0 1356000 -198.28567 -198.28567 0.1596578 0.86271707 -0.12759154 -0.25615214 -198.28567 0 1356100 -198.28567 -198.28567 -0.40457516 -0.12400195 -0.61020421 -0.47951931 -198.28567 0 1356200 -198.28567 -198.28567 -0.088358544 -0.37779113 -0.073580001 0.1862955 -198.28567 0 1356300 -198.28567 -198.28567 -0.0016472192 -0.0029499404 -0.0028159505 0.00082423324 -198.28567 0 1356400 -198.28567 -198.28567 -0.0035673421 -0.0060307931 -0.010943673 0.0062724392 -198.28567 0 1356500 -198.28567 -198.28567 0.0038244291 0.0018654607 0.0028806945 0.0067271321 -198.28567 0 1356600 -198.28567 -198.28567 0.0048338918 0.0026358926 0.0021096848 0.0097560979 -198.28567 0 1356700 -198.28567 -198.28567 0.0050900169 0.0061608757 0.006456503 0.0026526721 -198.28567 0 1356800 -198.28567 -198.28567 -0.0019216963 0.00049985662 -0.00096325422 -0.0053016914 -198.28567 0 1356900 -198.28567 -198.28567 -0.001686784 0.00013554245 0.00051831774 -0.005714212 -198.28567 0 1357000 -198.28567 -198.28567 -0.00028238236 -0.0003094477 -0.00030738452 -0.00023031485 -198.28567 0 1357100 -198.28567 -198.28567 0.00020610269 0.00060265644 8.8057776e-05 -7.240615e-05 -198.28567 0 1357200 -198.28567 -198.28567 4.2095315e-05 -2.229463e-05 9.499975e-05 5.3580825e-05 -198.28567 0 1357300 -198.28567 -198.28567 0.00018677708 0.00022147046 5.9193725e-05 0.00027966706 -198.28567 0 1357400 -198.28567 -198.28567 -2.1368599e-06 7.6907929e-06 -1.2252376e-05 -1.8489966e-06 -198.28567 0 1357425 -198.28567 -198.28567 -8.7714817e-10 -2.2599943e-08 1.4148884e-08 5.8196144e-09 -198.28567 0 Loop time of 36.1678 on 1 procs for 1480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.285514896 -198.285672836 -198.285672836 Force two-norm initial, final = 0.373093 5.66061e-10 Force max component initial, final = 0.286652 1.12588e-10 Final line search alpha, max atom move = 0.5 5.62938e-11 Iterations, force evaluations = 1480 2960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.72 | 33.72 | 33.72 | 0.0 | 93.23 Neigh | 0.19129 | 0.19129 | 0.19129 | 0.0 | 0.53 Comm | 0.47948 | 0.47948 | 0.47948 | 0.0 | 1.33 Output | 0.01297 | 0.01297 | 0.01297 | 0.0 | 0.04 Modify | 0.0032067 | 0.0032067 | 0.0032067 | 0.0 | 0.01 Other | | 1.76 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 34 Dangerous builds = 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 : 1357425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357425 -198.26769 -198.26769 2.5701252 -69.975246 52.463814 25.221808 -198.26769 0 1357500 -198.26793 -198.26793 -1.1894919 -2.4805236 1.1013224 -2.1892745 -198.26793 0 1357600 -198.26794 -198.26794 0.50263877 -0.68998794 0.20587616 1.9920281 -198.26794 0 1357700 -198.26794 -198.26794 0.10278147 0.12982007 0.079346362 0.099177963 -198.26794 0 1357800 -198.26794 -198.26794 0.016300931 0.017189819 0.014532262 0.017180712 -198.26794 0 1357900 -198.26794 -198.26794 0.0011306491 0.0080836123 -0.012694407 0.0080027421 -198.26794 0 1358000 -198.26794 -198.26794 -0.0031208124 -0.00061448592 0.0014998617 -0.010247813 -198.26794 0 1358100 -198.26794 -198.26794 0.0010259584 0.00088518642 0.0012385984 0.00095409046 -198.26794 0 1358200 -198.26794 -198.26794 2.3218011e-05 3.0292084e-05 7.7701364e-06 3.1591812e-05 -198.26794 0 1358300 -198.26794 -198.26794 -1.6350378e-07 -4.3081498e-07 1.1277399e-07 -1.7247034e-07 -198.26794 0 1358347 -198.26794 -198.26794 2.1525795e-08 5.925089e-08 1.1844387e-08 -6.5178921e-09 -198.26794 0 Loop time of 22.9655 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.267692273 -198.267942695 -198.267942695 Force two-norm initial, final = 0.371671 2.51488e-10 Force max component initial, final = 0.285037 2.41461e-10 Final line search alpha, max atom move = 1 2.41461e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.299 | 21.299 | 21.299 | 0.0 | 92.74 Neigh | 0.55514 | 0.55514 | 0.55514 | 0.0 | 2.42 Comm | 0.26596 | 0.26596 | 0.26596 | 0.0 | 1.16 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.0019526 | 0.0019526 | 0.0019526 | 0.0 | 0.01 Other | | 0.8431 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 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 : 1358347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358347 -198.24615 -198.24615 6.6973817 -64.149358 47.020953 37.22055 -198.24615 0 1358400 -198.24645 -198.24645 -0.74778323 1.6840228 -3.5024021 -0.42497048 -198.24645 0 1358500 -198.24646 -198.24646 -0.066737925 0.34069548 0.11588602 -0.65679527 -198.24646 0 1358600 -198.24646 -198.24646 0.15081541 0.13064648 0.16070253 0.16109722 -198.24646 0 1358700 -198.24647 -198.24647 0.0045748844 -0.29085422 0.096608544 0.20797033 -198.24647 0 1358800 -198.24647 -198.24647 -0.0032814921 -0.0011167499 -0.0028618926 -0.0058658339 -198.24647 0 1358900 -198.24647 -198.24647 0.00014966269 -0.00031321694 0.00044017708 0.00032202793 -198.24647 0 1359000 -198.24647 -198.24647 7.1879869e-08 3.1730549e-06 -1.993809e-06 -9.6360632e-07 -198.24647 0 1359091 -198.24647 -198.24647 -4.6696115e-09 -2.0286083e-07 -1.4220544e-07 3.3105744e-07 -198.24647 0 Loop time of 18.6211 on 1 procs for 744 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.246153828 -198.246465113 -198.246465113 Force two-norm initial, final = 0.359086 1.73527e-09 Force max component initial, final = 0.261314 1.34844e-09 Final line search alpha, max atom move = 1 1.34844e-09 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.061 | 17.061 | 17.061 | 0.0 | 91.62 Neigh | 0.34106 | 0.34106 | 0.34106 | 0.0 | 1.83 Comm | 0.26281 | 0.26281 | 0.26281 | 0.0 | 1.41 Output | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.00 Modify | 0.0016086 | 0.0016086 | 0.0016086 | 0.0 | 0.01 Other | | 0.9545 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1359091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359091 -198.22443 -198.22443 6.5757172 -56.525327 39.937763 36.314716 -198.22443 0 1359100 -198.22464 -198.22464 -0.90972583 -2.0324978 1.0628339 -1.7595136 -198.22464 0 1359200 -198.22471 -198.22471 -0.50681193 -0.92059539 -0.26208676 -0.33775364 -198.22471 0 1359300 -198.22472 -198.22472 -0.16294894 -0.0082956453 -0.38288205 -0.097669127 -198.22472 0 1359400 -198.22472 -198.22472 0.033183987 0.0100982 0.10242961 -0.012975848 -198.22472 0 1359500 -198.22472 -198.22472 0.020607966 0.088336549 0.0067762643 -0.033288915 -198.22472 0 1359600 -198.22472 -198.22472 0.0015775452 -0.0076792914 -0.015139799 0.027551726 -198.22472 0 1359695 -198.22472 -198.22472 -0.00019699814 -3.6324303e-05 -0.00015947732 -0.0003951928 -198.22472 0 Loop time of 15.0719 on 1 procs for 604 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.224427473 -198.224718176 -198.224718176 Force two-norm initial, final = 0.319967 2.48287e-06 Force max component initial, final = 0.23027 1.60978e-06 Final line search alpha, max atom move = 1 1.60978e-06 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.523 | 13.523 | 13.523 | 0.0 | 89.72 Neigh | 0.46233 | 0.46233 | 0.46233 | 0.0 | 3.07 Comm | 0.36651 | 0.36651 | 0.36651 | 0.0 | 2.43 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.017673 | 0.017673 | 0.017673 | 0.0 | 0.12 Other | | 0.7023 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1359695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359695 -198.20534 -198.20534 6.7593125 -45.567699 31.466083 34.379553 -198.20534 0 1359700 -198.20543 -198.20543 23.668946 12.217052 50.962025 7.8277621 -198.20543 0 1359800 -198.20556 -198.20556 1.3403631 1.0924104 0.74954623 2.1791326 -198.20556 0 1359900 -198.20556 -198.20556 -0.039723633 -0.27419092 -0.0033069796 0.158327 -198.20556 0 1360000 -198.20556 -198.20556 -0.029668536 -0.013071391 -0.035464917 -0.040469299 -198.20556 0 1360100 -198.20556 -198.20556 0.011056657 0.0066531531 0.024307903 0.0022089159 -198.20556 0 1360200 -198.20556 -198.20556 7.1781299e-05 8.1166691e-06 0.00029524227 -8.8015041e-05 -198.20556 0 1360300 -198.20556 -198.20556 1.9335246e-05 3.8938676e-05 -5.2237516e-05 7.1304577e-05 -198.20556 0 1360400 -198.20556 -198.20556 -9.5119133e-09 1.2245905e-08 -2.3354293e-08 -1.7427352e-08 -198.20556 0 1360500 -198.20556 -198.20556 1.4762815e-10 -9.4290619e-10 3.195494e-09 -1.8097033e-09 -198.20556 0 1360600 -198.20556 -198.20556 3.0000878e-10 3.4928299e-10 2.2668417e-10 3.2405916e-10 -198.20556 0 1360601 -198.20556 -198.20556 -3.5413465e-10 -4.030868e-10 -5.9732834e-10 -6.1988822e-11 -198.20556 0 Loop time of 22.7273 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.20533659 -198.205560832 -198.205560832 Force two-norm initial, final = 0.267017 3.6343e-12 Force max component initial, final = 0.185642 2.43322e-12 Final line search alpha, max atom move = 1 2.43322e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.849 | 20.849 | 20.849 | 0.0 | 91.73 Neigh | 0.59891 | 0.59891 | 0.59891 | 0.0 | 2.64 Comm | 0.29 | 0.29 | 0.29 | 0.0 | 1.28 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0020206 | 0.0020206 | 0.0020206 | 0.0 | 0.01 Other | | 0.9874 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 88 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1360601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360601 -198.19097 -198.19097 3.9798101 -33.445436 20.694589 24.690278 -198.19097 0 1360700 -198.19109 -198.19109 -0.41791826 -0.52379749 -0.27623007 -0.4537272 -198.19109 0 1360800 -198.19109 -198.19109 -0.102224 -0.29964783 0.087331011 -0.094355188 -198.19109 0 1360900 -198.19109 -198.19109 0.053693571 0.072764127 -0.019261463 0.10757805 -198.19109 0 1360989 -198.19109 -198.19109 -0.0001682358 -0.0002177349 -0.0012578378 0.00097086531 -198.19109 0 Loop time of 9.79538 on 1 procs for 388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190967692 -198.191089393 -198.191089393 Force two-norm initial, final = 0.190364 1.27921e-05 Force max component initial, final = 0.136264 5.12429e-06 Final line search alpha, max atom move = 1 5.12429e-06 Iterations, force evaluations = 388 776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9141 | 8.9141 | 8.9141 | 0.0 | 91.00 Neigh | 0.2779 | 0.2779 | 0.2779 | 0.0 | 2.84 Comm | 0.16493 | 0.16493 | 0.16493 | 0.0 | 1.68 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.00 Modify | 0.02929 | 0.02929 | 0.02929 | 0.0 | 0.30 Other | | 0.409 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 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 : 1360989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360989 -198.18273 -198.18273 2.4885913 -18.488632 11.470973 14.483433 -198.18273 0 1361000 -198.18276 -198.18276 1.6437241 4.0668044 -1.3909063 2.2552741 -198.18276 0 1361100 -198.18277 -198.18277 -1.2909018 -1.1358865 -1.0037714 -1.7330476 -198.18277 0 1361200 -198.18277 -198.18277 -0.05339108 -0.031118124 -0.09366457 -0.035390545 -198.18277 0 1361300 -198.18277 -198.18277 0.050832943 0.086514827 0.10059405 -0.034610048 -198.18277 0 1361400 -198.18277 -198.18277 0.010249997 0.0069083935 0.018895057 0.0049465407 -198.18277 0 1361500 -198.18277 -198.18277 0.019461351 0.011021344 0.02432973 0.02303298 -198.18277 0 1361599 -198.18277 -198.18277 0.00075562291 0.011485154 -0.0029032106 -0.0063150751 -198.18277 0 Loop time of 15.1042 on 1 procs for 610 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.182733211 -198.182774608 -198.182774608 Force two-norm initial, final = 0.107207 5.77983e-05 Force max component initial, final = 0.0753296 4.68004e-05 Final line search alpha, max atom move = 1 4.68004e-05 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.086 | 14.086 | 14.086 | 0.0 | 93.26 Neigh | 0.26422 | 0.26422 | 0.26422 | 0.0 | 1.75 Comm | 0.11488 | 0.11488 | 0.11488 | 0.0 | 0.76 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.013544 | 0.013544 | 0.013544 | 0.0 | 0.09 Other | | 0.6255 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1361599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361599 -198.1815 -198.1815 0.14910706 -1.8412979 0.53606622 1.7525529 -198.1815 0 1361600 -198.1815 -198.1815 -0.16859548 -0.010335603 0.13291929 -0.62837012 -198.1815 0 1361700 -198.1815 -198.1815 0.0015377535 0.051852166 0.060366917 -0.10760582 -198.1815 0 1361800 -198.1815 -198.1815 0.059119597 0.076746266 0.0017255524 0.098886974 -198.1815 0 1361900 -198.1815 -198.1815 0.044879224 -0.0083014157 0.063403822 0.079535267 -198.1815 0 1362000 -198.1815 -198.1815 -0.0089749135 0.0072746499 -0.017293401 -0.016905989 -198.1815 0 1362100 -198.1815 -198.1815 -0.0087813711 -0.0090262271 -0.00066149473 -0.016656392 -198.1815 0 1362200 -198.1815 -198.1815 -0.0019455703 -0.0030390943 -0.0010991472 -0.0016984693 -198.1815 0 1362300 -198.1815 -198.1815 -0.0038536177 -0.0025627936 -0.0065338796 -0.00246418 -198.1815 0 1362327 -198.1815 -198.1815 5.2782052e-05 0.00011475667 -2.2747544e-05 6.6337033e-05 -198.1815 0 Loop time of 17.7942 on 1 procs for 728 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.181502388 -198.181504669 -198.181504669 Force two-norm initial, final = 0.011103 1.50521e-06 Force max component initial, final = 0.0075023 4.67576e-07 Final line search alpha, max atom move = 1 4.67576e-07 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.87 | 16.87 | 16.87 | 0.0 | 94.81 Neigh | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.12 Comm | 0.2478 | 0.2478 | 0.2478 | 0.0 | 1.39 Output | 0.012594 | 0.012594 | 0.012594 | 0.0 | 0.07 Modify | 0.017812 | 0.017812 | 0.017812 | 0.0 | 0.10 Other | | 0.6241 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1362327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362327 -198.18752 -198.18752 -2.0788679 12.541841 -8.7567127 -10.021731 -198.18752 0 1362400 -198.18754 -198.18754 0.067316355 -0.091731009 0.22547443 0.068205639 -198.18754 0 1362500 -198.18754 -198.18754 -0.0092400285 0.11878548 0.0387122 -0.18521776 -198.18754 0 1362600 -198.18754 -198.18754 -0.021859756 0.028975838 0.034039695 -0.1285948 -198.18754 0 1362700 -198.18754 -198.18754 -0.0034431315 0.0092158889 -0.033172513 0.01362723 -198.18754 0 1362800 -198.18754 -198.18754 -0.00079731074 0.0016813417 -0.004868394 0.00079512011 -198.18754 0 1362900 -198.18754 -198.18754 -0.0038605183 -0.0031091286 -0.0030704001 -0.0054020262 -198.18754 0 1363000 -198.18754 -198.18754 0.0010862816 0.013543046 0.00086599141 -0.011150192 -198.18754 0 1363100 -198.18754 -198.18754 1.2514912e-06 -7.7100291e-07 -8.7117901e-07 5.3966555e-06 -198.18754 0 1363150 -198.18754 -198.18754 -1.9490717e-06 -3.2207883e-06 2.3498452e-06 -4.976272e-06 -198.18754 0 Loop time of 20.2202 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.187518642 -198.18753974 -198.18753974 Force two-norm initial, final = 0.0750168 1.96027e-07 Force max component initial, final = 0.0511014 4.21508e-08 Final line search alpha, max atom move = 0.5 2.10754e-08 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.88 | 18.88 | 18.88 | 0.0 | 93.37 Neigh | 0.19602 | 0.19602 | 0.19602 | 0.0 | 0.97 Comm | 0.24456 | 0.24456 | 0.24456 | 0.0 | 1.21 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0017769 | 0.0017769 | 0.0017769 | 0.0 | 0.01 Other | | 0.8978 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 26 Dangerous builds = 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 : 1363150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363150 -198.20013 -198.20013 -5.2769245 25.286281 -18.972668 -22.144387 -198.20013 0 1363200 -198.20022 -198.20022 0.52242106 0.24415983 0.83315795 0.4899454 -198.20022 0 1363300 -198.20022 -198.20022 -0.11432298 -0.99580869 -0.043981328 0.69682108 -198.20022 0 1363400 -198.20022 -198.20022 -0.033736069 0.038174394 0.15050255 -0.28988515 -198.20022 0 1363500 -198.20022 -198.20022 0.084205062 0.12615481 0.052308297 0.074152076 -198.20022 0 1363600 -198.20022 -198.20022 -0.0023371296 -0.010011699 0.011090261 -0.0080899508 -198.20022 0 1363700 -198.20022 -198.20022 -0.00035071563 0.00050009338 -0.00093280298 -0.00061943729 -198.20022 0 1363800 -198.20022 -198.20022 0.00051329674 -0.00041445538 0.00046906967 0.0014852759 -198.20022 0 1363900 -198.20022 -198.20022 1.7336285e-08 -2.1385148e-06 -1.7413805e-06 3.9319041e-06 -198.20022 0 1364000 -198.20022 -198.20022 -9.5062717e-09 -1.5824415e-08 -3.2377727e-10 -1.2370622e-08 -198.20022 0 1364022 -198.20022 -198.20022 -3.3540387e-09 -3.3745097e-09 4.628777e-10 -7.1504842e-09 -198.20022 0 Loop time of 21.5773 on 1 procs for 872 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.200133294 -198.200223226 -198.200223226 Force two-norm initial, final = 0.158267 5.04273e-11 Force max component initial, final = 0.103026 2.9135e-11 Final line search alpha, max atom move = 1 2.9135e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.969 | 19.969 | 19.969 | 0.0 | 92.54 Neigh | 0.35315 | 0.35315 | 0.35315 | 0.0 | 1.64 Comm | 0.36882 | 0.36882 | 0.36882 | 0.0 | 1.71 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.014104 | 0.014104 | 0.014104 | 0.0 | 0.07 Other | | 0.8721 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 50 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364022 -198.21811 -198.21811 -6.7495799 39.10312 -28.484866 -30.866994 -198.21811 0 1364100 -198.21829 -198.21829 -2.1666017 -0.61966814 -1.6173998 -4.2627373 -198.21829 0 1364200 -198.2183 -198.2183 -0.060869504 -0.19205938 0.22766216 -0.21821129 -198.2183 0 1364300 -198.2183 -198.2183 -0.038947225 -0.11014431 -0.050554896 0.043857532 -198.2183 0 1364400 -198.2183 -198.2183 0.0052957372 0.0050190051 0.0034429764 0.0074252301 -198.2183 0 1364500 -198.2183 -198.2183 0.00030295231 0.0014895888 0.00052703296 -0.0011077649 -198.2183 0 1364600 -198.2183 -198.2183 2.1864993e-06 -2.7750363e-06 1.5897954e-05 -6.5634201e-06 -198.2183 0 1364674 -198.2183 -198.2183 2.0089702e-09 1.637864e-08 3.522218e-08 -4.5573909e-08 -198.2183 0 Loop time of 16.6568 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.218113338 -198.218301214 -198.218301214 Force two-norm initial, final = 0.235172 3.94485e-10 Force max component initial, final = 0.159314 1.85689e-10 Final line search alpha, max atom move = 1 1.85689e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.317 | 15.317 | 15.317 | 0.0 | 91.96 Neigh | 0.52281 | 0.52281 | 0.52281 | 0.0 | 3.14 Comm | 0.23844 | 0.23844 | 0.23844 | 0.0 | 1.43 Output | 0.016608 | 0.016608 | 0.016608 | 0.0 | 0.10 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.01 Other | | 0.5601 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1364674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364674 -198.23961 -198.23961 -6.0784097 52.477108 -36.541867 -34.17047 -198.23961 0 1364700 -198.23984 -198.23984 -2.2116108 -7.2073534 0.8605449 -0.28802397 -198.23984 0 1364800 -198.23987 -198.23987 0.14574267 0.050205454 0.23388975 0.15313282 -198.23987 0 1364900 -198.23987 -198.23987 0.39054304 0.76588378 0.50671821 -0.10097287 -198.23987 0 1365000 -198.23987 -198.23987 -0.0089968312 -0.0059606527 -0.011216514 -0.0098133266 -198.23987 0 1365100 -198.23987 -198.23987 -0.030760707 -0.034421725 -0.021050904 -0.036809493 -198.23987 0 1365200 -198.23987 -198.23987 -0.0087256645 -0.0015786504 -0.0074020616 -0.017196281 -198.23987 0 1365300 -198.23987 -198.23987 -1.4982994e-05 -3.3830094e-05 -2.3615068e-07 -1.0882739e-05 -198.23987 0 1365400 -198.23987 -198.23987 1.9710306e-07 -1.6566901e-07 6.8103884e-07 7.5939343e-08 -198.23987 0 1365500 -198.23987 -198.23987 9.2378554e-08 2.9529002e-07 -1.6208746e-08 -1.9456129e-09 -198.23987 0 1365600 -198.23987 -198.23987 3.0023819e-08 6.9224668e-08 1.8805616e-08 2.0411742e-09 -198.23987 0 1365605 -198.23987 -198.23987 -1.9633026e-08 -2.6761976e-08 1.1359349e-08 -4.349645e-08 -198.23987 0 Loop time of 23.2333 on 1 procs for 931 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.239612002 -198.239873595 -198.239873595 Force two-norm initial, final = 0.29688 2.14812e-10 Force max component initial, final = 0.213789 1.77217e-10 Final line search alpha, max atom move = 1 1.77217e-10 Iterations, force evaluations = 931 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.621 | 21.621 | 21.621 | 0.0 | 93.06 Neigh | 0.37281 | 0.37281 | 0.37281 | 0.0 | 1.60 Comm | 0.27788 | 0.27788 | 0.27788 | 0.0 | 1.20 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0020294 | 0.0020294 | 0.0020294 | 0.0 | 0.01 Other | | 0.9589 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1365605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365605 -198.26202 -198.26202 -8.3421386 59.7395 -45.179307 -39.586609 -198.26202 0 1365700 -198.26232 -198.26232 -1.388457 -0.35894058 -3.9864442 0.18001392 -198.26232 0 1365800 -198.26233 -198.26233 1.7370006 1.3045817 1.2663521 2.6400681 -198.26233 0 1365900 -198.26233 -198.26233 -0.1548855 -0.49079272 -0.45374951 0.47988574 -198.26233 0 1366000 -198.26233 -198.26233 0.0099835876 0.011183337 0.014808117 0.0039593081 -198.26233 0 1366100 -198.26233 -198.26233 0.00128685 -0.0019152859 -0.013623535 0.019399371 -198.26233 0 1366200 -198.26233 -198.26233 0.013988881 0.011914614 0.0039691867 0.026082842 -198.26233 0 1366300 -198.26233 -198.26233 0.028464244 0.047266113 0.029214636 0.0089119833 -198.26233 0 1366400 -198.26234 -198.26234 0.00047330877 -0.00032783616 0.0026174707 -0.0008697082 -198.26234 0 1366500 -198.26234 -198.26234 0.0025770558 0.0028363764 0.0037065168 0.0011882742 -198.26234 0 1366600 -198.26234 -198.26234 0.0002224401 -0.00054399586 -4.618365e-05 0.0012574998 -198.26234 0 1366693 -198.26234 -198.26234 -2.6795933e-06 -2.845209e-06 -2.686032e-06 -2.5075389e-06 -198.26234 0 Loop time of 27.6945 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.262016576 -198.262335016 -198.262335016 Force two-norm initial, final = 0.346531 8.80208e-08 Force max component initial, final = 0.243362 1.72981e-08 Final line search alpha, max atom move = 0.5 8.64903e-09 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.928 | 24.928 | 24.928 | 0.0 | 90.01 Neigh | 0.94968 | 0.94968 | 0.94968 | 0.0 | 3.43 Comm | 0.5315 | 0.5315 | 0.5315 | 0.0 | 1.92 Output | 0.01671 | 0.01671 | 0.01671 | 0.0 | 0.06 Modify | 0.0024009 | 0.0024009 | 0.0024009 | 0.0 | 0.01 Other | | 1.266 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 163 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 : 1366693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366693 -198.28215 -198.28215 -5.2386958 65.629009 -51.17998 -30.165117 -198.28215 0 1366700 -198.28235 -198.28235 3.9726087 1.3381781 17.661595 -7.0819468 -198.28235 0 1366800 -198.28242 -198.28242 -1.8486278 -2.1739937 -2.3616664 -1.0102234 -198.28242 0 1366900 -198.28243 -198.28243 -0.52251247 -0.38298921 -0.50891507 -0.67563313 -198.28243 0 1367000 -198.28243 -198.28243 -0.24503747 -0.07806981 -0.09293995 -0.56410264 -198.28243 0 1367100 -198.28243 -198.28243 -0.028117746 -0.041833626 -0.08432093 0.04180132 -198.28243 0 1367200 -198.28243 -198.28243 -0.024652979 -0.076847423 -0.0060574449 0.0089459312 -198.28243 0 1367300 -198.28243 -198.28243 -0.027096829 -0.059167636 -0.0026578676 -0.019464985 -198.28243 0 1367400 -198.28243 -198.28243 0.059388779 0.21954288 0.003605605 -0.044982146 -198.28243 0 1367500 -198.28243 -198.28243 0.0026178421 0.008850385 -0.013238937 0.012242078 -198.28243 0 1367600 -198.28243 -198.28243 0.00065112575 -0.00016988236 0.00037813694 0.0017451227 -198.28243 0 1367700 -198.28243 -198.28243 -0.00026097747 0.000284175 -0.00043580036 -0.00063130705 -198.28243 0 1367733 -198.28243 -198.28243 -0.00010776084 -9.4878182e-05 9.6513087e-05 -0.00032491742 -198.28243 0 Loop time of 26.1745 on 1 procs for 1040 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.282152457 -198.282429498 -198.282429498 Force two-norm initial, final = 0.361671 1.44404e-06 Force max component initial, final = 0.267335 1.32363e-06 Final line search alpha, max atom move = 1 1.32363e-06 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.966 | 23.966 | 23.966 | 0.0 | 91.56 Neigh | 0.92629 | 0.92629 | 0.92629 | 0.0 | 3.54 Comm | 0.3398 | 0.3398 | 0.3398 | 0.0 | 1.30 Output | 0.012795 | 0.012795 | 0.012795 | 0.0 | 0.05 Modify | 0.0022464 | 0.0022464 | 0.0022464 | 0.0 | 0.01 Other | | 0.9274 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 1367733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367733 -198.29634 -198.29634 -3.0100498 67.80304 -55.417129 -21.41606 -198.29634 0 1367800 -198.29653 -198.29653 -0.13944651 -0.6566608 0.24003785 -0.0017165747 -198.29653 0 1367900 -198.29653 -198.29653 -0.08405683 -0.062504297 -0.10848911 -0.081177082 -198.29653 0 1368000 -198.29653 -198.29653 0.012671652 0.026126568 0.0098715587 0.0020168282 -198.29653 0 1368100 -198.29653 -198.29653 0.014539918 0.013632692 0.023599359 0.0063877047 -198.29653 0 1368200 -198.29653 -198.29653 0.0089811635 0.023324602 0.011520892 -0.0079020039 -198.29653 0 1368300 -198.29653 -198.29653 0.0022915222 0.0035051113 0.00061587882 0.0027535764 -198.29653 0 1368400 -198.29653 -198.29653 -1.0964945e-05 -0.00064619146 -5.3942559e-05 0.00066723918 -198.29653 0 1368500 -198.29653 -198.29653 0.00059408056 0.00079798494 0.00035355642 0.00063070032 -198.29653 0 1368600 -198.29653 -198.29653 5.7882277e-05 4.8643566e-05 6.7863714e-05 5.713955e-05 -198.29653 0 1368700 -198.29653 -198.29653 1.4088856e-06 -7.6058172e-07 -8.3615997e-07 5.8233984e-06 -198.29653 0 1368772 -198.29653 -198.29653 2.8243586e-06 -1.2697881e-05 1.5885851e-05 5.2851061e-06 -198.29653 0 Loop time of 25.6852 on 1 procs for 1039 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.296340859 -198.296532441 -198.296532441 Force two-norm initial, final = 0.367728 8.79695e-08 Force max component initial, final = 0.276176 6.4728e-08 Final line search alpha, max atom move = 1 6.4728e-08 Iterations, force evaluations = 1039 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.636 | 23.636 | 23.636 | 0.0 | 92.02 Neigh | 0.48786 | 0.48786 | 0.48786 | 0.0 | 1.90 Comm | 0.4194 | 0.4194 | 0.4194 | 0.0 | 1.63 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.0023017 | 0.0023017 | 0.0023017 | 0.0 | 0.01 Other | | 1.139 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1368772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368772 -198.30082 -198.30082 -1.3567468 62.222441 -58.801452 -7.4912287 -198.30082 0 1368800 -198.30092 -198.30092 -1.0122818 -0.69851871 0.39504367 -2.7333704 -198.30092 0 1368900 -198.30093 -198.30093 0.16181731 0.25915488 0.28471249 -0.058415438 -198.30093 0 1369000 -198.30093 -198.30093 0.1135579 0.22338662 0.20456975 -0.087282663 -198.30093 0 1369100 -198.30093 -198.30093 0.063625079 0.13974026 0.1366747 -0.085539719 -198.30093 0 1369200 -198.30093 -198.30093 0.0061777442 0.017402797 -0.011626443 0.012756879 -198.30093 0 1369300 -198.30093 -198.30093 0.0084391159 0.049990302 0.0031676922 -0.027840646 -198.30093 0 1369371 -198.30093 -198.30093 0.0054487013 -0.00056528063 0.0055479639 0.011363421 -198.30093 0 Loop time of 14.5531 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.300817897 -198.300926004 -198.300926004 Force two-norm initial, final = 0.350117 5.45436e-05 Force max component initial, final = 0.253439 4.62853e-05 Final line search alpha, max atom move = 1 4.62853e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.452 | 13.452 | 13.452 | 0.0 | 92.43 Neigh | 0.18048 | 0.18048 | 0.18048 | 0.0 | 1.24 Comm | 0.27555 | 0.27555 | 0.27555 | 0.0 | 1.89 Output | 0.00027323 | 0.00027323 | 0.00027323 | 0.0 | 0.00 Modify | 0.013477 | 0.013477 | 0.013477 | 0.0 | 0.09 Other | | 0.6316 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 18 Dangerous builds = 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 : 1369371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369371 -198.29235 -198.29235 1.5353198 52.430697 -59.906064 12.081327 -198.29235 0 1369400 -198.29246 -198.29246 -0.32795405 0.1406711 -0.50757542 -0.61695781 -198.29246 0 1369500 -198.29247 -198.29247 -0.0037293703 -0.016230644 -0.47884783 0.48389037 -198.29247 0 1369600 -198.29247 -198.29247 -0.18910525 -0.3412434 -0.33894364 0.11287131 -198.29247 0 1369700 -198.29247 -198.29247 -0.11274696 -0.21913619 -0.20175617 0.082651491 -198.29247 0 1369800 -198.29247 -198.29247 -0.03248822 -0.063644426 -0.077662715 0.043842482 -198.29247 0 1369900 -198.29247 -198.29247 -0.012668399 -0.0073689206 -0.0077591643 -0.022877113 -198.29247 0 1370000 -198.29247 -198.29247 0.009330082 0.0091001396 0.0065624843 0.012327622 -198.29247 0 1370100 -198.29247 -198.29247 -0.0017828595 0.00031270438 -0.001157007 -0.004504276 -198.29247 0 1370200 -198.29247 -198.29247 0.014551882 0.0045496353 0.029214909 0.0098911027 -198.29247 0 1370300 -198.29247 -198.29247 -0.0001519568 -0.00026375792 8.950932e-06 -0.0002010634 -198.29247 0 1370400 -198.29247 -198.29247 -2.4012839e-06 -3.7500965e-06 -7.3004612e-06 3.8467059e-06 -198.29247 0 1370428 -198.29247 -198.29247 9.3058469e-09 1.9212967e-07 3.504396e-07 -5.1465173e-07 -198.29247 0 Loop time of 25.7247 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.292345708 -198.292466613 -198.292466613 Force two-norm initial, final = 0.328236 3.11249e-08 Force max component initial, final = 0.244001 7.56617e-09 Final line search alpha, max atom move = 0.5 3.78308e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.065 | 24.065 | 24.065 | 0.0 | 93.55 Neigh | 0.090815 | 0.090815 | 0.090815 | 0.0 | 0.35 Comm | 0.3679 | 0.3679 | 0.3679 | 0.0 | 1.43 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.002279 | 0.002279 | 0.002279 | 0.0 | 0.01 Other | | 1.198 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370428 -198.26851 -198.26851 7.3087754 40.388026 -58.258564 39.796865 -198.26851 0 1370500 -198.26885 -198.26885 -0.86201598 -0.24921617 -0.44490503 -1.8919268 -198.26885 0 1370600 -198.26886 -198.26886 0.59372695 0.063366378 0.88897043 0.82884405 -198.26886 0 1370700 -198.26887 -198.26887 0.090284482 0.063914363 0.50756065 -0.30062156 -198.26887 0 1370800 -198.26887 -198.26887 0.10519834 0.17701959 -0.27444381 0.41301922 -198.26887 0 1370900 -198.26887 -198.26887 -0.054277696 -0.16441998 -0.099146969 0.10073386 -198.26887 0 1371000 -198.26887 -198.26887 -0.043120311 -0.080055257 -0.080857805 0.031552129 -198.26887 0 1371100 -198.26887 -198.26887 -0.040110186 -0.12414971 -0.11779474 0.12161388 -198.26887 0 1371200 -198.26887 -198.26887 -0.0076479803 -0.005314306 0.090555489 -0.10818512 -198.26887 0 1371300 -198.26887 -198.26887 0.0017963873 -0.0019132436 0.0008091129 0.0064932926 -198.26887 0 1371400 -198.26887 -198.26887 -0.00048999186 -0.0050642792 -0.0029251073 0.006519411 -198.26887 0 1371500 -198.26887 -198.26887 -0.00091915538 -0.0023489841 -0.00048280721 7.4325204e-05 -198.26887 0 1371600 -198.26887 -198.26887 -0.00034990626 -0.0034407829 -0.0066855593 0.0090766233 -198.26887 0 1371700 -198.26887 -198.26887 -0.0060235767 -0.007198716 -0.0066639302 -0.0042080839 -198.26887 0 1371733 -198.26887 -198.26887 0.0085014893 0.01116337 0.0064758755 0.007865222 -198.26887 0 Loop time of 32.4795 on 1 procs for 1305 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.268510956 -198.268867974 -198.268867974 Force two-norm initial, final = 0.332932 6.28728e-05 Force max component initial, final = 0.237296 4.54627e-05 Final line search alpha, max atom move = 1 4.54627e-05 Iterations, force evaluations = 1305 2609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.621 | 29.621 | 29.621 | 0.0 | 91.20 Neigh | 0.91235 | 0.91235 | 0.91235 | 0.0 | 2.81 Comm | 0.56101 | 0.56101 | 0.56101 | 0.0 | 1.73 Output | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.00 Modify | 0.0026467 | 0.0026467 | 0.0026467 | 0.0 | 0.01 Other | | 1.381 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 136 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 : 1371733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371733 -198.22873 -198.22873 13.081343 24.722514 -53.804118 68.325633 -198.22873 0 1371800 -198.22952 -198.22952 -0.099854849 0.24228506 -0.4523617 -0.08948791 -198.22952 0 1371900 -198.22956 -198.22956 1.5080193 3.4461073 2.495911 -1.4179604 -198.22956 0 1372000 -198.22957 -198.22957 -0.07961854 -0.031214673 -0.030983461 -0.17665749 -198.22957 0 1372100 -198.22957 -198.22957 0.06723724 0.081737969 0.026489839 0.093483912 -198.22957 0 1372200 -198.22957 -198.22957 0.026749519 0.020801846 0.040707223 0.018739487 -198.22957 0 1372300 -198.22957 -198.22957 0.017527879 0.048430118 0.036056293 -0.031902775 -198.22957 0 1372400 -198.22957 -198.22957 -0.00020271757 0.00055600378 -0.0014288924 0.00026473594 -198.22957 0 1372444 -198.22957 -198.22957 2.6018541e-08 -3.4485146e-06 3.7906537e-06 -2.6408346e-07 -198.22957 0 Loop time of 18.0284 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.228726275 -198.229567433 -198.229567433 Force two-norm initial, final = 0.372804 6.63863e-08 Force max component initial, final = 0.278344 1.54486e-08 Final line search alpha, max atom move = 0.5 7.72431e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.506 | 16.506 | 16.506 | 0.0 | 91.55 Neigh | 0.56968 | 0.56968 | 0.56968 | 0.0 | 3.16 Comm | 0.24416 | 0.24416 | 0.24416 | 0.0 | 1.35 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.013763 | 0.013763 | 0.013763 | 0.0 | 0.08 Other | | 0.6949 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 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 : 1372444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372444 -198.17404 -198.17404 19.915297 8.3816677 -48.337327 99.70155 -198.17404 0 1372500 -198.17551 -198.17551 4.7533393 -3.6111799 13.760424 4.110774 -198.17551 0 1372600 -198.1756 -198.1756 -2.0366256 -3.3150301 -3.478308 0.68346128 -198.1756 0 1372700 -198.17561 -198.17561 0.1152838 -0.23576569 0.17208766 0.40952942 -198.17561 0 1372800 -198.17561 -198.17561 -0.021466059 -0.1925521 -0.21036477 0.33851869 -198.17561 0 1372900 -198.17561 -198.17561 0.3611723 0.29222311 0.2712364 0.52005739 -198.17561 0 1373000 -198.17561 -198.17561 0.010083127 -0.047102113 -0.06049157 0.13784306 -198.17561 0 1373100 -198.17561 -198.17561 0.00040914221 -0.0048373979 0.042097572 -0.036032747 -198.17561 0 1373200 -198.17561 -198.17561 -0.0063599201 -0.0053527954 -0.010234416 -0.0034925488 -198.17561 0 1373300 -198.17561 -198.17561 -0.0032569296 0.0021527605 -0.0082602944 -0.003663255 -198.17561 0 1373400 -198.17561 -198.17561 0.00027075854 0.0020618957 0.00057996414 -0.0018295842 -198.17561 0 1373500 -198.17561 -198.17561 9.8131487e-06 -1.491595e-05 3.0693325e-05 1.3662071e-05 -198.17561 0 1373600 -198.17561 -198.17561 3.2278505e-06 1.6281624e-05 1.6314736e-05 -2.2912809e-05 -198.17561 0 1373693 -198.17561 -198.17561 8.487841e-09 -4.9047248e-08 8.6003456e-08 -1.1492685e-08 -198.17561 0 Loop time of 31.466 on 1 procs for 1249 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174042548 -198.175609561 -198.175609561 Force two-norm initial, final = 0.459726 4.0737e-10 Force max component initial, final = 0.406208 3.50541e-10 Final line search alpha, max atom move = 1 3.50541e-10 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.735 | 28.735 | 28.735 | 0.0 | 91.32 Neigh | 0.94573 | 0.94573 | 0.94573 | 0.0 | 3.01 Comm | 0.39014 | 0.39014 | 0.39014 | 0.0 | 1.24 Output | 0.016892 | 0.016892 | 0.016892 | 0.0 | 0.05 Modify | 0.019037 | 0.019037 | 0.019037 | 0.0 | 0.06 Other | | 1.359 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 176 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373693 -198.10724 -198.10724 22.968259 -10.240816 -42.902692 122.04829 -198.10724 0 1373700 -198.10872 -198.10872 2.0539369 -3.7564834 3.3282103 6.5900838 -198.10872 0 1373800 -198.10948 -198.10948 1.2723933 3.1209989 0.0050694415 0.69111165 -198.10948 0 1373900 -198.10953 -198.10953 0.15966739 -0.12622555 0.77382665 -0.16859893 -198.10953 0 1374000 -198.10954 -198.10954 -0.32529059 -0.023771212 -0.1629985 -0.78910205 -198.10954 0 1374100 -198.10954 -198.10954 0.53422502 0.65078335 0.18864217 0.76324954 -198.10954 0 1374200 -198.10954 -198.10954 0.17313401 0.081595265 0.12946198 0.30834479 -198.10954 0 1374300 -198.10954 -198.10954 0.060285748 0.034989703 -0.012268087 0.15813563 -198.10954 0 1374400 -198.10954 -198.10954 -0.0061719238 -0.0073369141 -0.010055875 -0.0011229821 -198.10954 0 1374500 -198.10954 -198.10954 0.25473445 0.2955767 0.21262455 0.25600211 -198.10954 0 1374600 -198.10954 -198.10954 0.15490374 0.10048019 0.15905063 0.2051804 -198.10954 0 1374700 -198.10954 -198.10954 0.0022746876 0.0031255147 0.0014147217 0.0022838264 -198.10954 0 1374800 -198.10954 -198.10954 0.0043444442 0.0022252752 0.013857093 -0.0030490352 -198.10954 0 1374900 -198.10954 -198.10954 -0.0035226612 -0.0052546566 -0.0039121478 -0.0014011792 -198.10954 0 1375000 -198.10954 -198.10954 1.0742895e-06 1.3189434e-06 1.4906462e-06 4.1327879e-07 -198.10954 0 1375100 -198.10954 -198.10954 8.9228668e-09 7.6165396e-09 1.2995528e-08 6.1565328e-09 -198.10954 0 1375193 -198.10954 -198.10954 -5.2778878e-09 -8.13822e-09 -7.8190472e-09 1.2360375e-10 -198.10954 0 Loop time of 37.5318 on 1 procs for 1500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.107238838 -198.109537932 -198.109537932 Force two-norm initial, final = 0.537936 4.85109e-11 Force max component initial, final = 0.497339 3.31727e-11 Final line search alpha, max atom move = 1 3.31727e-11 Iterations, force evaluations = 1500 2999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.334 | 34.334 | 34.334 | 0.0 | 91.48 Neigh | 1.2393 | 1.2393 | 1.2393 | 0.0 | 3.30 Comm | 0.63867 | 0.63867 | 0.63867 | 0.0 | 1.70 Output | 0.0006988 | 0.0006988 | 0.0006988 | 0.0 | 0.00 Modify | 0.0032582 | 0.0032582 | 0.0032582 | 0.0 | 0.01 Other | | 1.316 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 188 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375193 -198.03197 -198.03197 27.194542 -24.482139 -36.116304 142.18207 -198.03197 0 1375200 -198.03389 -198.03389 -9.1631032 -10.833755 0.25122566 -16.90678 -198.03389 0 1375300 -198.03489 -198.03489 0.28342003 2.4292822 0.48860244 -2.0676245 -198.03489 0 1375400 -198.03493 -198.03493 -0.70773726 -0.87668361 -0.90744664 -0.33908153 -198.03493 0 1375500 -198.03494 -198.03494 -0.18858094 -0.23523118 -0.17529356 -0.15521809 -198.03494 0 1375600 -198.03494 -198.03494 -0.029420416 -0.29396549 0.095860617 0.10984362 -198.03494 0 1375700 -198.03494 -198.03494 -0.10872867 -0.067910098 -0.2964548 0.038178894 -198.03494 0 1375800 -198.03494 -198.03494 -0.070708814 -0.18220805 -0.1255887 0.095670306 -198.03494 0 1375900 -198.03494 -198.03494 0.080032454 0.032304298 0.029511849 0.17828121 -198.03494 0 1376000 -198.03494 -198.03494 0.1018792 0.14283002 0.14641656 0.016391003 -198.03494 0 1376100 -198.03494 -198.03494 0.018755573 0.0044506172 0.0034408271 0.048375274 -198.03494 0 1376200 -198.03494 -198.03494 -0.024113363 -0.033835249 -0.0013926109 -0.037112231 -198.03494 0 1376300 -198.03494 -198.03494 -0.024433952 -0.0027958761 0.00068741787 -0.071193399 -198.03494 0 1376362 -198.03494 -198.03494 0.006289943 0.0087313434 0.0001632404 0.0099752452 -198.03494 0 Loop time of 29.797 on 1 procs for 1169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.031974907 -198.034940608 -198.034940608 Force two-norm initial, final = 0.616514 5.47379e-05 Force max component initial, final = 0.579501 4.0645e-05 Final line search alpha, max atom move = 1 4.0645e-05 Iterations, force evaluations = 1169 2338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.573 | 26.573 | 26.573 | 0.0 | 89.18 Neigh | 1.5383 | 1.5383 | 1.5383 | 0.0 | 5.16 Comm | 0.37143 | 0.37143 | 0.37143 | 0.0 | 1.25 Output | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.00 Modify | 0.0025642 | 0.0025642 | 0.0025642 | 0.0 | 0.01 Other | | 1.312 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 208 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376362 -197.95252 -197.95252 28.755741 -36.626322 -30.04456 152.93811 -197.95252 0 1376400 -197.95531 -197.95531 3.4112188 -7.2082706 13.147969 4.2939583 -197.95531 0 1376500 -197.95575 -197.95575 -0.4276822 2.0946015 3.2888419 -6.66649 -197.95575 0 1376600 -197.95582 -197.95582 2.3898091 3.0478353 8.8005894 -4.6789975 -197.95582 0 1376700 -197.95584 -197.95584 -0.18191384 -0.2619527 -0.2320941 -0.051694721 -197.95584 0 1376800 -197.95584 -197.95584 -0.19600089 -0.053609835 -0.033373026 -0.50101982 -197.95584 0 1376900 -197.95584 -197.95584 -0.21962437 -0.099665435 -0.10368608 -0.45552158 -197.95584 0 1377000 -197.95584 -197.95584 -0.1595635 -0.06378022 -0.066922163 -0.34798811 -197.95584 0 1377100 -197.95584 -197.95584 0.15822026 0.25440206 0.25670106 -0.036442333 -197.95584 0 1377200 -197.95584 -197.95584 -0.00092665 -0.012304232 -0.020602663 0.030126945 -197.95584 0 1377300 -197.95584 -197.95584 8.515841e-05 8.2673753e-05 0.00013802314 3.4778334e-05 -197.95584 0 1377400 -197.95584 -197.95584 9.8130711e-07 5.0271388e-07 7.1338184e-07 1.7278256e-06 -197.95584 0 1377500 -197.95584 -197.95584 4.6106789e-08 8.1952013e-08 9.835749e-09 4.6532604e-08 -197.95584 0 1377579 -197.95584 -197.95584 8.6212942e-10 5.9349043e-10 7.722619e-10 1.2206359e-09 -197.95584 0 Loop time of 31.5339 on 1 procs for 1217 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.952518441 -197.955838182 -197.955838182 Force two-norm initial, final = 0.66368 7.18064e-12 Force max component initial, final = 0.623472 4.97448e-12 Final line search alpha, max atom move = 1 4.97448e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.008 | 28.008 | 28.008 | 0.0 | 88.82 Neigh | 1.6254 | 1.6254 | 1.6254 | 0.0 | 5.15 Comm | 0.50682 | 0.50682 | 0.50682 | 0.0 | 1.61 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.00 Modify | 0.0026281 | 0.0026281 | 0.0026281 | 0.0 | 0.01 Other | | 1.391 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 267 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377579 -197.87268 -197.87268 27.700495 -48.9724 -24.477201 156.55109 -197.87268 0 1377600 -197.87569 -197.87569 0.45611629 2.6251665 -2.09616 0.8393424 -197.87569 0 1377700 -197.87587 -197.87587 1.1667471 1.4632891 4.5660203 -2.529068 -197.87587 0 1377800 -197.87603 -197.87603 1.3500832 1.9738293 2.6048487 -0.52842828 -197.87603 0 1377900 -197.87603 -197.87603 0.0097149218 -0.54250556 0.71874883 -0.14709851 -197.87603 0 1378000 -197.87604 -197.87604 0.14899562 0.31181884 0.25163158 -0.11646357 -197.87604 0 1378100 -197.87604 -197.87604 0.11925972 0.25287466 0.27882839 -0.17392389 -197.87604 0 1378200 -197.87604 -197.87604 0.10992533 0.2611851 0.26678427 -0.1981934 -197.87604 0 1378300 -197.87604 -197.87604 0.01652613 0.029012403 0.015785374 0.0047806134 -197.87604 0 1378400 -197.87604 -197.87604 -0.042626811 -0.025566793 -0.027834445 -0.074479196 -197.87604 0 1378500 -197.87604 -197.87604 -0.15189182 -0.099937932 -0.11399014 -0.24174738 -197.87604 0 1378600 -197.87604 -197.87604 -0.023391746 -0.012576523 -0.013045521 -0.044553195 -197.87604 0 1378700 -197.87604 -197.87604 -0.00018129274 0.0035084038 0.0030079372 -0.0070602192 -197.87604 0 1378761 -197.87604 -197.87604 -0.0012848776 -0.00079447272 0.0039930561 -0.0070532163 -197.87604 0 Loop time of 30.8856 on 1 procs for 1182 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.872682378 -197.876036154 -197.876036154 Force two-norm initial, final = 0.687097 4.13176e-05 Force max component initial, final = 0.638296 2.87502e-05 Final line search alpha, max atom move = 1 2.87502e-05 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.572 | 27.572 | 27.572 | 0.0 | 89.27 Neigh | 1.995 | 1.995 | 1.995 | 0.0 | 6.46 Comm | 0.38446 | 0.38446 | 0.38446 | 0.0 | 1.24 Output | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.00 Modify | 0.0026646 | 0.0026646 | 0.0026646 | 0.0 | 0.01 Other | | 0.9311 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 292 Dangerous builds = 208 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378761 -197.79581 -197.79581 26.938282 -52.191688 -19.351399 152.35793 -197.79581 0 1378800 -197.79852 -197.79852 8.3516741 0.30679231 19.959235 4.788995 -197.79852 0 1378900 -197.79883 -197.79883 2.4829197 2.8586556 2.4820646 2.1080389 -197.79883 0 1379000 -197.79891 -197.79891 -1.0585433 -1.8169195 -1.6643452 0.30563474 -197.79891 0 1379100 -197.79893 -197.79893 0.21666627 0.25840806 0.19008767 0.20150307 -197.79893 0 1379200 -197.79893 -197.79893 0.034130292 0.050896747 0.067838083 -0.016343954 -197.79893 0 1379300 -197.79893 -197.79893 -0.12100677 -0.21270154 -0.22489774 0.074578967 -197.79893 0 1379400 -197.79893 -197.79893 -0.13097625 -0.23031881 -0.21634623 0.053736303 -197.79893 0 1379500 -197.79893 -197.79893 -0.068814407 -0.073353039 0.0059989795 -0.13908916 -197.79893 0 1379600 -197.79893 -197.79893 0.0044331963 -0.0042320001 0.00241521 0.015116379 -197.79893 0 1379700 -197.79893 -197.79893 -0.021618786 -0.033548829 -0.014534107 -0.016773421 -197.79893 0 1379800 -197.79893 -197.79893 0.0015011173 0.0027323245 -0.0011573914 0.0029284188 -197.79893 0 1379900 -197.79893 -197.79893 0.00010236594 0.00090833172 -0.0004332465 -0.00016798739 -197.79893 0 1380000 -197.79893 -197.79893 0.00037721048 0.0013675831 0.00013332625 -0.00036927795 -197.79893 0 1380073 -197.79893 -197.79893 -0.001367225 -0.0015395166 -0.00099375669 -0.0015684018 -197.79893 0 Loop time of 34.7058 on 1 procs for 1312 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.795814692 -197.798930372 -197.798930372 Force two-norm initial, final = 0.672046 1.00358e-05 Force max component initial, final = 0.621372 6.39504e-06 Final line search alpha, max atom move = 1 6.39504e-06 Iterations, force evaluations = 1312 2624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.471 | 30.471 | 30.471 | 0.0 | 87.80 Neigh | 2.2866 | 2.2866 | 2.2866 | 0.0 | 6.59 Comm | 0.67311 | 0.67311 | 0.67311 | 0.0 | 1.94 Output | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.00 Modify | 0.0191 | 0.0191 | 0.0191 | 0.0 | 0.06 Other | | 1.256 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 348 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1380073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380073 -197.72453 -197.72453 24.718067 -53.057958 -15.00292 142.21508 -197.72453 0 1380100 -197.72686 -197.72686 1.5729264 2.9706419 -2.5734723 4.3216095 -197.72686 0 1380200 -197.72709 -197.72709 1.4554399 2.7262785 2.0440794 -0.40403825 -197.72709 0 1380300 -197.72719 -197.72719 -2.8094374 -2.5997011 -2.5666546 -3.2619564 -197.72719 0 1380400 -197.72721 -197.72721 -0.92070055 -2.2767291 0.26308803 -0.74846056 -197.72721 0 1380500 -197.72721 -197.72721 -0.15815104 -0.15341711 -0.067309213 -0.25372681 -197.72721 0 1380600 -197.72721 -197.72721 0.091366769 -0.06870074 -0.065322937 0.40812398 -197.72721 0 1380700 -197.72721 -197.72721 0.02100247 0.093311121 -0.0078383549 -0.022465357 -197.72721 0 1380800 -197.72721 -197.72721 0.033363853 0.055188792 0.026457106 0.018445661 -197.72721 0 1380900 -197.72721 -197.72721 0.0090259618 -0.00034971834 0.014585558 0.012842045 -197.72721 0 1381000 -197.72721 -197.72721 0.0032818301 -7.9121406e-05 0.0016074762 0.0083171354 -197.72721 0 1381100 -197.72721 -197.72721 0.00010083762 0.0005457214 -0.0011710547 0.00092784622 -197.72721 0 1381187 -197.72721 -197.72721 -0.00026519313 -0.0012576774 -0.00026574994 0.00072784799 -197.72721 0 Loop time of 29.5224 on 1 procs for 1114 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.724533233 -197.727207686 -197.727207686 Force two-norm initial, final = 0.631906 6.04197e-06 Force max component initial, final = 0.580161 5.1333e-06 Final line search alpha, max atom move = 1 5.1333e-06 Iterations, force evaluations = 1114 2227 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.464 | 25.464 | 25.464 | 0.0 | 86.25 Neigh | 2.2818 | 2.2818 | 2.2818 | 0.0 | 7.73 Comm | 0.51456 | 0.51456 | 0.51456 | 0.0 | 1.74 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.014758 | 0.014758 | 0.014758 | 0.0 | 0.05 Other | | 1.247 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 347 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1381187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381187 -197.72361 -197.72361 0.96657889 -0.63226842 -3.5090652 7.0410703 -197.72361 0 1381200 -197.72362 -197.72362 1.7357493 1.5758746 2.3510503 1.280323 -197.72362 0 1381300 -197.72362 -197.72362 0.078278368 0.14386191 0.10487349 -0.013900294 -197.72362 0 1381400 -197.72362 -197.72362 0.07457685 0.1495608 0.13170865 -0.057538898 -197.72362 0 1381500 -197.72362 -197.72362 0.056202775 0.11960032 0.14560618 -0.096598169 -197.72362 0 1381600 -197.72362 -197.72362 -0.014586167 -0.033652807 -0.0072734179 -0.0028322761 -197.72362 0 1381700 -197.72362 -197.72362 -0.0055196777 0.00078987123 -0.011764189 -0.0055847151 -197.72362 0 1381800 -197.72362 -197.72362 -0.0084898673 -0.008736893 -0.0028398413 -0.013892868 -197.72362 0 1381900 -197.72362 -197.72362 -0.00089735467 0.0016531234 0.0004572107 -0.0048023981 -197.72362 0 1382000 -197.72362 -197.72362 0.00017641528 0.0025854705 -0.0018440826 -0.00021214213 -197.72362 0 1382100 -197.72362 -197.72362 0.0019645942 0.0013390281 -0.0009229038 0.0054776584 -197.72362 0 1382200 -197.72362 -197.72362 0.00062954207 -0.0016888543 0.0021927657 0.0013847149 -197.72362 0 1382300 -197.72362 -197.72362 9.3114361e-09 1.6483701e-06 -2.983237e-06 1.3628012e-06 -197.72362 0 1382400 -197.72362 -197.72362 4.0826653e-07 9.4120148e-07 -1.4846771e-07 4.3206581e-07 -197.72362 0 1382500 -197.72362 -197.72362 3.3847593e-08 1.3552316e-08 -1.0571058e-08 9.8561521e-08 -197.72362 0 1382600 -197.72362 -197.72362 8.8982697e-10 1.0053495e-09 1.002393e-09 6.6173836e-10 -197.72362 0 1382611 -197.72362 -197.72362 -1.3159869e-09 -5.8259721e-09 9.1339476e-10 9.6461658e-10 -197.72362 0 Loop time of 34.6834 on 1 procs for 1424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.723612915 -197.723619571 -197.723619571 Force two-norm initial, final = 0.0326506 2.47754e-11 Force max component initial, final = 0.0287314 2.37734e-11 Final line search alpha, max atom move = 1 2.37734e-11 Iterations, force evaluations = 1424 2846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.762 | 32.762 | 32.762 | 0.0 | 94.46 Neigh | 0.026461 | 0.026461 | 0.026461 | 0.0 | 0.08 Comm | 0.49252 | 0.49252 | 0.49252 | 0.0 | 1.42 Output | 0.012932 | 0.012932 | 0.012932 | 0.0 | 0.04 Modify | 0.060274 | 0.060274 | 0.060274 | 0.0 | 0.17 Other | | 1.329 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1382611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382611 -197.65717 -197.65717 22.995569 -49.076585 -11.341175 129.40447 -197.65717 0 1382700 -197.65928 -197.65928 2.3097071 4.8212413 2.2131069 -0.10522679 -197.65928 0 1382800 -197.65931 -197.65931 -1.1159306 -2.6621414 -1.6656215 0.97997129 -197.65931 0 1382900 -197.65932 -197.65932 -1.1651623 -2.1042255 -2.1102409 0.71897942 -197.65932 0 1383000 -197.65932 -197.65932 -0.92477727 -1.2162055 -1.2156497 -0.34247663 -197.65932 0 1383100 -197.65932 -197.65932 -0.11301625 -0.063048612 -0.065390352 -0.21060978 -197.65932 0 1383200 -197.65932 -197.65932 -0.1974782 -0.10665449 -0.10620968 -0.37957044 -197.65932 0 1383300 -197.65932 -197.65932 -0.14419011 -0.094899207 -0.096739161 -0.24093197 -197.65932 0 1383400 -197.65932 -197.65932 -0.015478241 0.026880362 -0.014898938 -0.058416148 -197.65932 0 1383500 -197.65932 -197.65932 0.00065439638 0.0014048986 0.00090061552 -0.00034232499 -197.65932 0 1383600 -197.65932 -197.65932 1.6292762e-05 7.1092118e-05 4.3234283e-05 -6.5448117e-05 -197.65932 0 1383668 -197.65932 -197.65932 -7.0039122e-09 9.8064432e-09 -3.1628572e-08 8.1039253e-10 -197.65932 0 Loop time of 27.9893 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.657174336 -197.659324048 -197.659324048 Force two-norm initial, final = 0.575196 2.54656e-08 Force max component initial, final = 0.528048 5.4722e-09 Final line search alpha, max atom move = 0.5 2.7361e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.3 | 24.3 | 24.3 | 0.0 | 86.82 Neigh | 1.914 | 1.914 | 1.914 | 0.0 | 6.84 Comm | 0.55862 | 0.55862 | 0.55862 | 0.0 | 2.00 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.051136 | 0.051136 | 0.051136 | 0.0 | 0.18 Other | | 1.165 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 288 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383668 -197.60283 -197.60283 20.507248 -42.539109 -7.6102734 111.67112 -197.60283 0 1383700 -197.60431 -197.60431 0.68280475 2.2814613 3.9585495 -4.1915966 -197.60431 0 1383800 -197.60439 -197.60439 1.2919594 1.4490514 0.63432638 1.7925004 -197.60439 0 1383900 -197.6044 -197.6044 0.072984787 0.053140412 0.56752851 -0.40171456 -197.6044 0 1384000 -197.6044 -197.6044 -0.12902471 -0.21818742 -0.15636371 -0.012523003 -197.6044 0 1384100 -197.6044 -197.6044 -0.14001503 -0.19377242 -0.16505059 -0.061222096 -197.6044 0 1384200 -197.6044 -197.6044 0.055986791 0.069419446 0.011514384 0.087026543 -197.6044 0 1384300 -197.6044 -197.6044 0.0006260772 0.0007347411 0.00023006345 0.00091342706 -197.6044 0 1384374 -197.6044 -197.6044 -1.4004392e-07 -7.0895661e-06 4.0487553e-06 2.6206791e-06 -197.6044 0 Loop time of 18.1721 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.602830736 -197.604400448 -197.604400448 Force two-norm initial, final = 0.495964 4.85139e-07 Force max component initial, final = 0.455798 1.23673e-07 Final line search alpha, max atom move = 0.5 6.18367e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.968 | 15.968 | 15.968 | 0.0 | 87.87 Neigh | 0.95256 | 0.95256 | 0.95256 | 0.0 | 5.24 Comm | 0.32809 | 0.32809 | 0.32809 | 0.0 | 1.81 Output | 0.00030661 | 0.00030661 | 0.00030661 | 0.0 | 0.00 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.01 Other | | 0.9219 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 132 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 : 1384374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384374 -197.5591 -197.5591 15.968977 -35.679762 -6.1978458 89.784538 -197.5591 0 1384400 -197.55999 -197.55999 2.3041684 4.536187 -2.0969811 4.4732992 -197.55999 0 1384500 -197.56008 -197.56008 0.64429919 1.7358789 1.2280293 -1.0310106 -197.56008 0 1384600 -197.5601 -197.5601 2.4909531 3.7524747 3.9246728 -0.20428825 -197.5601 0 1384700 -197.56011 -197.56011 0.63422484 0.90925346 0.93389241 0.059528636 -197.56011 0 1384800 -197.56011 -197.56011 0.30620554 0.10272286 0.22752062 0.58837313 -197.56011 0 1384900 -197.56011 -197.56011 0.13732087 0.29321788 0.35495389 -0.23620916 -197.56011 0 1385000 -197.56011 -197.56011 -0.15184401 -0.35029278 -0.24689094 0.14165168 -197.56011 0 1385100 -197.56011 -197.56011 -0.046076376 -0.3924922 -0.087504783 0.34176786 -197.56011 0 1385200 -197.56011 -197.56011 -0.0065959245 -0.0074373396 -0.015079393 0.0027289595 -197.56011 0 1385300 -197.56011 -197.56011 0.0019171387 0.005825728 0.0035211358 -0.0035954476 -197.56011 0 1385400 -197.56011 -197.56011 -0.0049748886 -0.014225188 -0.0048352439 0.0041357658 -197.56011 0 1385500 -197.56011 -197.56011 9.974307e-05 -0.00020393316 -0.0013988908 0.0019020532 -197.56011 0 1385600 -197.56011 -197.56011 0.0014115865 0.0042888938 -7.0745114e-05 1.6610825e-05 -197.56011 0 1385700 -197.56011 -197.56011 -0.00062271311 0.0047074883 -0.0037559362 -0.0028196915 -197.56011 0 1385800 -197.56011 -197.56011 -1.5595939e-05 -3.406726e-05 5.7887544e-05 -7.0608102e-05 -197.56011 0 1385900 -197.56011 -197.56011 -5.343211e-08 -4.9845822e-07 -5.7325686e-07 9.1141875e-07 -197.56011 0 1385964 -197.56011 -197.56011 -2.2379454e-08 2.1724832e-07 1.8881321e-07 -4.7319989e-07 -197.56011 0 Loop time of 41.7515 on 1 procs for 1590 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.559100324 -197.560112109 -197.560112109 Force two-norm initial, final = 0.40101 2.26389e-09 Force max component initial, final = 0.366548 1.93167e-09 Final line search alpha, max atom move = 1 1.93167e-09 Iterations, force evaluations = 1590 3180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.884 | 36.884 | 36.884 | 0.0 | 88.34 Neigh | 2.7214 | 2.7214 | 2.7214 | 0.0 | 6.52 Comm | 0.68799 | 0.68799 | 0.68799 | 0.0 | 1.65 Output | 0.013004 | 0.013004 | 0.013004 | 0.0 | 0.03 Modify | 0.0034516 | 0.0034516 | 0.0034516 | 0.0 | 0.01 Other | | 1.442 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 396 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385964 -197.5268 -197.5268 12.076633 -27.204804 -3.870405 67.305107 -197.5268 0 1386000 -197.52731 -197.52731 4.5681625 8.2420729 3.6480905 1.8143241 -197.52731 0 1386100 -197.52735 -197.52735 -0.26195245 -2.3024655 0.70958859 0.80701958 -197.52735 0 1386200 -197.52736 -197.52736 0.32986272 0.11534623 0.78014487 0.094097052 -197.52736 0 1386300 -197.52736 -197.52736 0.22607283 0.64904429 0.5409646 -0.5117904 -197.52736 0 1386400 -197.52736 -197.52736 -0.044561801 -0.12730238 -0.044317066 0.037934045 -197.52736 0 1386500 -197.52736 -197.52736 0.015213053 0.0079296964 0.013817778 0.023891684 -197.52736 0 1386600 -197.52736 -197.52736 0.0059317749 0.01217977 0.013707768 -0.0080922131 -197.52736 0 1386700 -197.52736 -197.52736 0.013478851 -0.014834878 0.052980392 0.0022910402 -197.52736 0 1386800 -197.52736 -197.52736 0.0021012421 0.0049580185 -0.00054398734 0.0018896953 -197.52736 0 1386900 -197.52736 -197.52736 -0.0030091777 -0.0046352129 -0.0018676342 -0.002524686 -197.52736 0 1387000 -197.52736 -197.52736 -0.0030885283 -0.0028509611 -0.0023067182 -0.0041079057 -197.52736 0 Loop time of 26.8299 on 1 procs for 1036 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.526802461 -197.527360166 -197.527360166 Force two-norm initial, final = 0.301028 2.25511e-05 Force max component initial, final = 0.274825 1.67726e-05 Final line search alpha, max atom move = 1 1.67726e-05 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.237 | 24.237 | 24.237 | 0.0 | 90.34 Neigh | 1.2117 | 1.2117 | 1.2117 | 0.0 | 4.52 Comm | 0.44174 | 0.44174 | 0.44174 | 0.0 | 1.65 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.0022783 | 0.0022783 | 0.0022783 | 0.0 | 0.01 Other | | 0.9367 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 194 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387000 -197.50649 -197.50649 7.7041478 -17.042408 -1.875381 42.030233 -197.50649 0 1387100 -197.50672 -197.50672 -0.20869934 -0.17204168 -0.12357166 -0.33048467 -197.50672 0 1387200 -197.50672 -197.50672 0.10948981 0.41242009 0.3164184 -0.40036905 -197.50672 0 1387300 -197.50672 -197.50672 -0.078963622 -0.00095457605 -0.18954145 -0.04639484 -197.50672 0 1387400 -197.50672 -197.50672 -0.037202207 0.0033246891 0.041025152 -0.15595646 -197.50672 0 1387500 -197.50672 -197.50672 0.013439427 0.0095821392 0.014532656 0.016203487 -197.50672 0 1387600 -197.50672 -197.50672 0.00014086571 -0.0005039465 -0.00041887552 0.0013454191 -197.50672 0 1387700 -197.50672 -197.50672 -4.9470476e-06 -4.1748342e-06 -2.7085817e-06 -7.957727e-06 -197.50672 0 1387800 -197.50672 -197.50672 8.7248039e-09 5.6931885e-09 4.8900802e-09 1.5591143e-08 -197.50672 0 1387900 -197.50672 -197.50672 3.1848677e-09 2.8391684e-09 2.3190551e-09 4.3963796e-09 -197.50672 0 1387943 -197.50672 -197.50672 -3.5989249e-09 -5.5743146e-09 -2.7367784e-09 -2.4856816e-09 -197.50672 0 Loop time of 23.646 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.506494752 -197.506722788 -197.506722788 Force two-norm initial, final = 0.188061 2.73732e-11 Force max component initial, final = 0.171644 2.27681e-11 Final line search alpha, max atom move = 1 2.27681e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.966 | 21.966 | 21.966 | 0.0 | 92.90 Neigh | 0.56046 | 0.56046 | 0.56046 | 0.0 | 2.37 Comm | 0.25166 | 0.25166 | 0.25166 | 0.0 | 1.06 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0020468 | 0.0020468 | 0.0020468 | 0.0 | 0.01 Other | | 0.8652 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 1387943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387943 -197.49857 -197.49857 3.4100092 -7.8620596 0.1230481 17.969039 -197.49857 0 1388000 -197.49861 -197.49861 0.31060897 0.48181729 0.251814 0.19819563 -197.49861 0 1388100 -197.49861 -197.49861 0.20105271 0.12630792 0.21780599 0.25904423 -197.49861 0 1388200 -197.49861 -197.49861 -0.023845321 -0.045467215 -0.051151711 0.025082962 -197.49861 0 1388300 -197.49861 -197.49861 0.00055631995 -0.0028877859 0.0048183133 -0.00026156754 -197.49861 0 1388400 -197.49861 -197.49861 0.041870936 0.045226465 0.031013357 0.049372986 -197.49861 0 1388500 -197.49861 -197.49861 6.6448178e-05 -0.0036118303 -0.0071065774 0.010917752 -197.49861 0 1388600 -197.49861 -197.49861 0.01262303 0.020936376 0.013021823 0.0039108914 -197.49861 0 1388681 -197.49861 -197.49861 0.00010303047 -0.00019174705 -0.0020392647 0.0025401032 -197.49861 0 Loop time of 18.1625 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.498570428 -197.498612817 -197.498612817 Force two-norm initial, final = 0.0812326 2.64348e-05 Force max component initial, final = 0.0733894 1.03742e-05 Final line search alpha, max atom move = 1 1.03742e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.007 | 17.007 | 17.007 | 0.0 | 93.64 Neigh | 0.12615 | 0.12615 | 0.12615 | 0.0 | 0.69 Comm | 0.25479 | 0.25479 | 0.25479 | 0.0 | 1.40 Output | 0.00029874 | 0.00029874 | 0.00029874 | 0.0 | 0.00 Modify | 0.0016339 | 0.0016339 | 0.0016339 | 0.0 | 0.01 Other | | 0.7724 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1388681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388681 -197.50305 -197.50305 -1.5897309 3.1457678 1.7589419 -9.6739024 -197.50305 0 1388700 -197.50307 -197.50307 0.18072727 1.3655065 -0.83207558 0.0087508537 -197.50307 0 1388800 -197.50307 -197.50307 0.15178464 0.12929435 0.16858269 0.15747687 -197.50307 0 1388900 -197.50307 -197.50307 0.0065370545 0.0065165699 0.012898794 0.00019579959 -197.50307 0 1389000 -197.50307 -197.50307 0.10996528 0.12900704 0.075609709 0.1252791 -197.50307 0 1389086 -197.50307 -197.50307 -0.0061905942 -0.010464881 -0.0033715454 -0.0047353565 -197.50307 0 Loop time of 9.84064 on 1 procs for 405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.503053925 -197.503069915 -197.503069915 Force two-norm initial, final = 0.0429951 7.07311e-05 Force max component initial, final = 0.0395118 4.27411e-05 Final line search alpha, max atom move = 1 4.27411e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1368 | 9.1368 | 9.1368 | 0.0 | 92.85 Neigh | 0.055089 | 0.055089 | 0.055089 | 0.0 | 0.56 Comm | 0.14575 | 0.14575 | 0.14575 | 0.0 | 1.48 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.017167 | 0.017167 | 0.017167 | 0.0 | 0.17 Other | | 0.4856 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1389086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389086 -197.5199 -197.5199 -4.7637127 14.687913 3.5997594 -32.578811 -197.5199 0 1389100 -197.52001 -197.52001 1.2935731 1.9178131 3.0278808 -1.0649746 -197.52001 0 1389200 -197.52004 -197.52004 -0.5031847 -1.1407047 -1.4488171 1.0799677 -197.52004 0 1389300 -197.52005 -197.52005 -0.13252632 -0.22849623 -0.10814074 -0.060942001 -197.52005 0 1389400 -197.52005 -197.52005 0.36606534 0.45721961 0.45488985 0.18608656 -197.52005 0 1389500 -197.52005 -197.52005 0.013873299 0.057102189 0.044199668 -0.05968196 -197.52005 0 1389600 -197.52005 -197.52005 -0.00018872292 -0.0011376974 -0.00056834212 0.0011398708 -197.52005 0 1389700 -197.52005 -197.52005 -2.288362e-07 3.6778725e-06 -3.0456581e-06 -1.318723e-06 -197.52005 0 1389773 -197.52005 -197.52005 -1.0728332e-07 -9.2305032e-08 -8.6075326e-08 -1.434696e-07 -197.52005 0 Loop time of 17.723 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.519900955 -197.520047901 -197.520047901 Force two-norm initial, final = 0.148914 9.46088e-10 Force max component initial, final = 0.133061 5.85994e-10 Final line search alpha, max atom move = 1 5.85994e-10 Iterations, force evaluations = 687 1373 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.837 | 15.837 | 15.837 | 0.0 | 89.36 Neigh | 0.8288 | 0.8288 | 0.8288 | 0.0 | 4.68 Comm | 0.21917 | 0.21917 | 0.21917 | 0.0 | 1.24 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0014324 | 0.0014324 | 0.0014324 | 0.0 | 0.01 Other | | 0.8363 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 120 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 : 1389773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389773 -197.54868 -197.54868 -9.3893422 23.925407 4.845311 -56.938744 -197.54868 0 1389800 -197.54906 -197.54906 -2.0383184 -2.100104 -2.6999607 -1.3148906 -197.54906 0 1389900 -197.54911 -197.54911 -1.8013552 -1.1067476 -2.2164646 -2.0808535 -197.54911 0 1390000 -197.54912 -197.54912 -0.14843622 -0.56262522 -0.005696514 0.12301307 -197.54912 0 1390100 -197.54912 -197.54912 0.12828348 0.22319197 0.28094216 -0.1192837 -197.54912 0 1390200 -197.54912 -197.54912 0.014233864 0.016988182 0.077193821 -0.051480412 -197.54912 0 1390300 -197.54912 -197.54912 -0.026546886 -0.029597666 -0.053949368 0.0039063752 -197.54912 0 1390400 -197.54912 -197.54912 -0.0068507365 -0.0032306581 0.011432393 -0.028753945 -197.54912 0 1390500 -197.54912 -197.54912 0.0021111126 -0.0046855981 0.038086931 -0.027067995 -197.54912 0 1390600 -197.54912 -197.54912 -0.0050450624 0.019582511 0.0078173507 -0.042535048 -197.54912 0 1390700 -197.54912 -197.54912 -0.01720936 -0.030141589 -0.050954691 0.029468201 -197.54912 0 1390800 -197.54912 -197.54912 0.0026419921 0.006044978 0.0061922962 -0.004311298 -197.54912 0 1390900 -197.54912 -197.54912 0.0027281525 0.0049251144 -0.00055321443 0.0038125575 -197.54912 0 1390941 -197.54912 -197.54912 -0.00096942359 -0.0023175383 -0.0005437812 -4.6951281e-05 -197.54912 0 Loop time of 29.3311 on 1 procs for 1168 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.548681293 -197.549117109 -197.549117109 Force two-norm initial, final = 0.256672 1.01526e-05 Force max component initial, final = 0.23254 9.46283e-06 Final line search alpha, max atom move = 1 9.46283e-06 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.875 | 26.875 | 26.875 | 0.0 | 91.63 Neigh | 0.86943 | 0.86943 | 0.86943 | 0.0 | 2.96 Comm | 0.38729 | 0.38729 | 0.38729 | 0.0 | 1.32 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.0025346 | 0.0025346 | 0.0025346 | 0.0 | 0.01 Other | | 1.196 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1390941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390941 -197.58905 -197.58905 -13.355913 32.051019 7.0018044 -79.120562 -197.58905 0 1391000 -197.58983 -197.58983 0.77026087 4.6585646 0.7997951 -3.1475771 -197.58983 0 1391100 -197.58988 -197.58988 -0.25680764 -0.54680738 -0.66547204 0.44185652 -197.58988 0 1391200 -197.58989 -197.58989 0.034239781 -0.19113555 0.050572242 0.24328265 -197.58989 0 1391300 -197.58989 -197.58989 0.083266605 0.52360569 -0.18880452 -0.08500136 -197.58989 0 1391400 -197.58989 -197.58989 0.32612382 0.29942595 0.36303817 0.31590734 -197.58989 0 1391500 -197.58989 -197.58989 -0.038629906 -0.015840493 -0.042294224 -0.057755 -197.58989 0 1391538 -197.58989 -197.58989 0.00038447663 -0.00036102592 -0.00066906875 0.0021835245 -197.58989 0 Loop time of 15.7346 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 = -197.589053766 -197.589891152 -197.589891152 Force two-norm initial, final = 0.35487 1.57535e-05 Force max component initial, final = 0.323091 8.91727e-06 Final line search alpha, max atom move = 1 8.91727e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.684 | 13.684 | 13.684 | 0.0 | 86.97 Neigh | 1.1304 | 1.1304 | 1.1304 | 0.0 | 7.18 Comm | 0.35552 | 0.35552 | 0.35552 | 0.0 | 2.26 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0013607 | 0.0013607 | 0.0013607 | 0.0 | 0.01 Other | | 0.5627 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 168 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 : 1391538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391538 -197.64035 -197.64035 -18.300706 38.057016 7.1881373 -100.14727 -197.64035 0 1391600 -197.6416 -197.6416 4.7081896 1.8945207 5.2020486 7.0279995 -197.6416 0 1391700 -197.64168 -197.64168 -0.62965708 -2.3458794 0.85806376 -0.40115559 -197.64168 0 1391800 -197.6417 -197.6417 -0.97681551 -0.80297824 -2.0568398 -0.070628445 -197.6417 0 1391900 -197.6417 -197.6417 0.076075431 0.64924199 -0.17185139 -0.24916431 -197.6417 0 1392000 -197.6417 -197.6417 0.22682908 0.21797989 0.62649371 -0.16398636 -197.6417 0 1392100 -197.6417 -197.6417 0.0014792963 -0.019982523 -0.039914841 0.064335253 -197.6417 0 1392200 -197.6417 -197.6417 0.007482531 0.013503743 0.0064233686 0.0025204816 -197.6417 0 1392300 -197.6417 -197.6417 0.0011897675 0.0019966204 0.0014925997 8.0082428e-05 -197.6417 0 1392343 -197.6417 -197.6417 -3.7542064e-06 -9.2954032e-06 1.0593022e-05 -1.2560238e-05 -197.6417 0 Loop time of 21.1034 on 1 procs for 805 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.640349072 -197.641699257 -197.641699257 Force two-norm initial, final = 0.444863 2.36695e-07 Force max component initial, final = 0.408887 5.70364e-08 Final line search alpha, max atom move = 1 5.70364e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.643 | 18.643 | 18.643 | 0.0 | 88.34 Neigh | 1.2033 | 1.2033 | 1.2033 | 0.0 | 5.70 Comm | 0.37139 | 0.37139 | 0.37139 | 0.0 | 1.76 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.00175 | 0.00175 | 0.00175 | 0.0 | 0.01 Other | | 0.8838 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 201 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 : 1392343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392343 -197.70144 -197.70144 -21.940723 43.742789 8.338752 -117.90371 -197.70144 0 1392400 -197.70319 -197.70319 1.1072489 3.0527428 6.108276 -5.8392721 -197.70319 0 1392500 -197.70331 -197.70331 0.60467746 3.0403086 3.3242307 -4.5505069 -197.70331 0 1392600 -197.70334 -197.70334 -0.39155921 -0.26466896 -0.28481937 -0.6251893 -197.70334 0 1392700 -197.70334 -197.70334 0.78966787 0.54187132 1.4605073 0.36662493 -197.70334 0 1392800 -197.70335 -197.70335 0.13230867 0.03425748 0.036942039 0.3257265 -197.70335 0 1392900 -197.70335 -197.70335 0.17088721 0.087857234 0.092582472 0.33222193 -197.70335 0 1393000 -197.70335 -197.70335 0.091922575 0.051747232 0.052570956 0.17144954 -197.70335 0 1393100 -197.70335 -197.70335 -0.0026024356 -0.018733379 -0.014310972 0.025237044 -197.70335 0 1393200 -197.70335 -197.70335 0.013154658 0.014073267 0.012944154 0.012446552 -197.70335 0 1393300 -197.70335 -197.70335 -0.025032464 -0.021889841 -0.02121221 -0.031995341 -197.70335 0 1393400 -197.70335 -197.70335 0.00021285059 3.9204605e-05 -3.3605586e-06 0.00060270771 -197.70335 0 1393500 -197.70335 -197.70335 -1.4475936e-05 0.00020535678 -0.00020960628 -3.9178312e-05 -197.70335 0 1393600 -197.70335 -197.70335 -1.2129771e-07 7.8274824e-09 -1.7397293e-07 -1.9774768e-07 -197.70335 0 1393700 -197.70335 -197.70335 -1.810146e-10 -1.1818941e-08 -1.3985607e-09 1.2674458e-08 -197.70335 0 1393705 -197.70335 -197.70335 -7.4646364e-08 -9.4259524e-08 1.5514869e-08 -1.4519444e-07 -197.70335 0 Loop time of 35.4962 on 1 procs for 1362 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.701436793 -197.703345515 -197.703345515 Force two-norm initial, final = 0.522141 7.10819e-10 Force max component initial, final = 0.481279 5.92759e-10 Final line search alpha, max atom move = 1 5.92759e-10 Iterations, force evaluations = 1362 2723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.323 | 31.323 | 31.323 | 0.0 | 88.24 Neigh | 2.0553 | 2.0553 | 2.0553 | 0.0 | 5.79 Comm | 0.6402 | 0.6402 | 0.6402 | 0.0 | 1.80 Output | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.00 Modify | 0.0029788 | 0.0029788 | 0.0029788 | 0.0 | 0.01 Other | | 1.475 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 303 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1393705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393705 -197.77081 -197.77081 -23.179201 48.045876 13.669191 -131.25267 -197.77081 0 1393800 -197.77316 -197.77316 2.6774067 5.224477 1.9183617 0.88938151 -197.77316 0 1393900 -197.77324 -197.77324 -1.2341014 -1.7929641 1.5644729 -3.4738132 -197.77324 0 1394000 -197.77325 -197.77325 -0.75691724 -1.1336791 -0.56717284 -0.56989974 -197.77325 0 1394100 -197.77325 -197.77325 -0.07475796 -0.36165927 0.3830043 -0.2456189 -197.77325 0 1394200 -197.77325 -197.77325 -0.09107211 -0.32208464 -0.10439307 0.15326139 -197.77325 0 1394300 -197.77325 -197.77325 0.1072025 0.10833121 0.17445099 0.038825281 -197.77325 0 1394400 -197.77325 -197.77325 -0.001574736 0.011384441 -0.0047031 -0.011405549 -197.77325 0 1394500 -197.77325 -197.77325 0.022186523 0.048401803 0.040265014 -0.022107247 -197.77325 0 1394600 -197.77325 -197.77325 0.0053022241 0.011036407 0.014245027 -0.0093747622 -197.77325 0 1394700 -197.77325 -197.77325 4.8284058e-05 -0.00059634903 -0.0007687981 0.0015099993 -197.77325 0 1394800 -197.77325 -197.77325 -0.00016340856 -0.00010745679 -0.00018971523 -0.00019305365 -197.77325 0 1394861 -197.77325 -197.77325 -5.6706699e-08 -5.1660564e-08 -1.9591065e-08 -9.8868468e-08 -197.77325 0 Loop time of 30.3069 on 1 procs for 1156 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.770810177 -197.773247456 -197.773247456 Force two-norm initial, final = 0.581814 1.22955e-09 Force max component initial, final = 0.535632 4.03547e-10 Final line search alpha, max atom move = 0.5 2.01773e-10 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.517 | 26.517 | 26.517 | 0.0 | 87.49 Neigh | 1.99 | 1.99 | 1.99 | 0.0 | 6.57 Comm | 0.63057 | 0.63057 | 0.63057 | 0.0 | 2.08 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.0025964 | 0.0025964 | 0.0025964 | 0.0 | 0.01 Other | | 1.167 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 292 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394861 -197.84645 -197.84645 -24.419305 48.514881 18.593176 -140.36597 -197.84645 0 1394900 -197.84887 -197.84887 -2.2640012 -0.55608268 -9.7765923 3.5406714 -197.84887 0 1395000 -197.84922 -197.84922 2.0201643 2.6241071 0.18411772 3.2522681 -197.84922 0 1395100 -197.84931 -197.84931 3.0185375 4.8443501 3.6116936 0.59956867 -197.84931 0 1395200 -197.84933 -197.84933 0.0063988617 0.38628174 -0.55831332 0.19122817 -197.84933 0 1395300 -197.84933 -197.84933 0.12851404 -0.12714136 -0.14634347 0.65902694 -197.84933 0 1395400 -197.84933 -197.84933 -0.061797402 -0.031426168 -0.030982812 -0.12298323 -197.84933 0 1395500 -197.84933 -197.84933 0.085302949 0.036552962 0.03627755 0.18307834 -197.84933 0 1395600 -197.84933 -197.84933 0.014326368 0.0075794435 0.019534117 0.015865545 -197.84933 0 1395700 -197.84933 -197.84933 -0.072658278 -0.1132664 -0.061303111 -0.043405326 -197.84933 0 1395800 -197.84933 -197.84933 0.030100524 0.045157492 0.058637169 -0.01349309 -197.84933 0 1395900 -197.84933 -197.84933 0.0023262957 0.0025174826 0.0021990445 0.0022623601 -197.84933 0 1396000 -197.84933 -197.84933 -0.00060140875 -0.00081772888 -0.00092696228 -5.9535073e-05 -197.84933 0 1396100 -197.84933 -197.84933 3.5745753e-05 -4.0680967e-05 -2.6181798e-05 0.00017410002 -197.84933 0 1396110 -197.84933 -197.84933 3.7863336e-05 0.00017136463 0.00021769679 -0.00027547141 -197.84933 0 Loop time of 32.5597 on 1 procs for 1249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.846453902 -197.849327808 -197.849327808 Force two-norm initial, final = 0.620174 1.60236e-06 Force max component initial, final = 0.572667 1.12412e-06 Final line search alpha, max atom move = 1 1.12412e-06 Iterations, force evaluations = 1249 2497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.802 | 28.802 | 28.802 | 0.0 | 88.46 Neigh | 1.7536 | 1.7536 | 1.7536 | 0.0 | 5.39 Comm | 0.48596 | 0.48596 | 0.48596 | 0.0 | 1.49 Output | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.00 Modify | 0.035354 | 0.035354 | 0.035354 | 0.0 | 0.11 Other | | 1.482 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 270 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396110 -197.9258 -197.9258 -25.270898 45.636966 23.167444 -144.6171 -197.9258 0 1396200 -197.92887 -197.92887 -3.5155507 -2.8255123 7.0377156 -14.758855 -197.92887 0 1396300 -197.92895 -197.92895 0.033902959 0.20453085 0.0050741162 -0.10789609 -197.92895 0 1396400 -197.92896 -197.92896 -0.20933301 -0.90468133 -0.20151188 0.47819418 -197.92896 0 1396500 -197.92896 -197.92896 0.075894986 0.15912544 0.098014382 -0.029454866 -197.92896 0 1396600 -197.92896 -197.92896 0.082848034 0.15334807 0.21451942 -0.11932339 -197.92896 0 1396700 -197.92896 -197.92896 0.086458412 0.21086978 0.16511524 -0.11660979 -197.92896 0 1396800 -197.92896 -197.92896 0.039575354 0.1094535 0.11441763 -0.10514508 -197.92896 0 1396900 -197.92896 -197.92896 -0.19100982 -0.14997354 -0.11722153 -0.3058344 -197.92896 0 1397000 -197.92896 -197.92896 -0.0005781942 0.018173145 0.012635623 -0.03254335 -197.92896 0 1397100 -197.92896 -197.92896 0.0088714375 0.033549594 0.00032310782 -0.0072583897 -197.92896 0 1397200 -197.92896 -197.92896 7.9236295e-05 0.00017112542 -1.2492055e-05 7.9075525e-05 -197.92896 0 1397300 -197.92896 -197.92896 -4.72151e-05 -0.00013467789 3.4932379e-05 -4.189979e-05 -197.92896 0 1397400 -197.92896 -197.92896 3.1787006e-07 7.4769727e-07 -1.2936833e-07 3.3528123e-07 -197.92896 0 1397500 -197.92896 -197.92896 2.0441384e-07 7.997867e-07 1.3642838e-07 -3.2297355e-07 -197.92896 0 1397600 -197.92896 -197.92896 -8.3571999e-09 1.3887808e-08 -3.620082e-08 -2.7585877e-09 -197.92896 0 1397700 -197.92896 -197.92896 -2.5304751e-10 1.7976758e-09 5.2316506e-11 -2.6091349e-09 -197.92896 0 1397785 -197.92896 -197.92896 1.0896797e-09 -3.3881154e-09 4.9279829e-09 1.7291714e-09 -197.92896 0 Loop time of 42.2041 on 1 procs for 1675 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.925802025 -197.928957837 -197.928957837 Force two-norm initial, final = 0.635775 2.76791e-11 Force max component initial, final = 0.589852 2.00944e-11 Final line search alpha, max atom move = 1 2.00944e-11 Iterations, force evaluations = 1675 3349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.795 | 38.795 | 38.795 | 0.0 | 91.92 Neigh | 1.0889 | 1.0889 | 1.0889 | 0.0 | 2.58 Comm | 0.63818 | 0.63818 | 0.63818 | 0.0 | 1.51 Output | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.00 Modify | 0.0037138 | 0.0037138 | 0.0037138 | 0.0 | 0.01 Other | | 1.678 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 171 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 : 1397785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397785 -198.00578 -198.00578 -26.144203 38.963173 27.739502 -145.13528 -198.00578 0 1397800 -198.00812 -198.00812 3.6767516 31.276292 -20.592226 0.34618845 -198.00812 0 1397900 -198.00885 -198.00885 -3.3308846 -2.7903025 -0.22796404 -6.9743871 -198.00885 0 1398000 -198.00895 -198.00895 -0.60057764 0.047669904 -1.8177611 -0.031641761 -198.00895 0 1398100 -198.00899 -198.00899 0.218786 0.14609313 0.22084735 0.28941753 -198.00899 0 1398200 -198.00899 -198.00899 0.27382151 0.50559875 -0.0028256147 0.3186914 -198.00899 0 1398300 -198.00899 -198.00899 0.018119074 0.026846941 0.20204846 -0.17453818 -198.00899 0 1398400 -198.00899 -198.00899 -0.17501826 -0.19171511 0.029718906 -0.36305858 -198.00899 0 1398500 -198.00899 -198.00899 -0.019565737 -0.021323635 -0.024014884 -0.013358692 -198.00899 0 1398600 -198.00899 -198.00899 -0.0063430343 -0.033292399 -0.035630958 0.049894254 -198.00899 0 1398700 -198.00899 -198.00899 0.020373804 0.010467611 0.013230636 0.037423166 -198.00899 0 1398800 -198.00899 -198.00899 0.0040656646 0.00017091768 -0.00037189911 0.012397975 -198.00899 0 1398900 -198.00899 -198.00899 0.0034930847 0.0020287203 0.0019745886 0.0064759453 -198.00899 0 1399000 -198.00899 -198.00899 0.023196203 0.024045758 0.02632489 0.019217962 -198.00899 0 1399100 -198.00899 -198.00899 0.023156862 0.013289907 0.021349054 0.034831625 -198.00899 0 1399200 -198.00899 -198.00899 -0.0016714838 -0.0042549184 0.0003175585 -0.0010770916 -198.00899 0 1399300 -198.00899 -198.00899 0.0070347093 0.0087487555 0.008910986 0.0034443864 -198.00899 0 1399400 -198.00899 -198.00899 0.0025477286 0.0020873933 0.0032479854 0.0023078072 -198.00899 0 1399500 -198.00899 -198.00899 7.1246284e-09 2.2251069e-06 -1.9735362e-06 -2.3019682e-07 -198.00899 0 1399600 -198.00899 -198.00899 -2.5431106e-09 -8.8137704e-09 -1.4340544e-09 2.6184929e-09 -198.00899 0 1399628 -198.00899 -198.00899 -6.3488947e-09 -6.3602497e-09 -5.9976954e-09 -6.688739e-09 -198.00899 0 Loop time of 47.2496 on 1 procs for 1843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.005782081 -198.008990603 -198.008990603 Force two-norm initial, final = 0.633231 5.34906e-11 Force max component initial, final = 0.591798 2.72814e-11 Final line search alpha, max atom move = 1 2.72814e-11 Iterations, force evaluations = 1843 3680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.621 | 42.621 | 42.621 | 0.0 | 90.20 Neigh | 2.1937 | 2.1937 | 2.1937 | 0.0 | 4.64 Comm | 0.62907 | 0.62907 | 0.62907 | 0.0 | 1.33 Output | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.00 Modify | 0.0040457 | 0.0040457 | 0.0040457 | 0.0 | 0.01 Other | | 1.801 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 316 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399628 -198.08271 -198.08271 -24.314073 28.99037 34.451539 -136.38413 -198.08271 0 1399700 -198.08552 -198.08552 -1.3464524 -3.789215 1.4767895 -1.7269318 -198.08552 0 1399800 -198.08566 -198.08566 0.78711189 -2.176443 3.8706007 0.667178 -198.08566 0 1399900 -198.08568 -198.08568 0.10657703 -0.70274344 0.90445194 0.11802257 -198.08568 0 1400000 -198.08568 -198.08568 -0.052464429 -0.45635349 0.59384064 -0.29488044 -198.08568 0 1400100 -198.08569 -198.08569 0.20145349 0.093188392 0.098693078 0.41247901 -198.08569 0 1400200 -198.08569 -198.08569 0.232214 0.11661887 0.10957406 0.47044908 -198.08569 0 1400300 -198.08569 -198.08569 0.077225646 0.093760827 0.093967559 0.043948551 -198.08569 0 1400400 -198.08569 -198.08569 0.055316654 -0.0074332246 0.083553256 0.089829932 -198.08569 0 1400500 -198.08569 -198.08569 0.19732458 0.15824431 0.12194645 0.31178299 -198.08569 0 1400600 -198.08569 -198.08569 -0.048483162 -0.052493778 -0.051338509 -0.0416172 -198.08569 0 1400700 -198.08569 -198.08569 0.073744406 0.084310929 0.065232659 0.071689629 -198.08569 0 1400800 -198.08569 -198.08569 0.039126603 0.039329683 -0.0081240176 0.086174143 -198.08569 0 1400900 -198.08569 -198.08569 -0.018718975 0.0065473337 -0.043293363 -0.019410894 -198.08569 0 1401000 -198.08569 -198.08569 0.031869418 0.054924985 0.009139536 0.031543732 -198.08569 0 1401100 -198.08569 -198.08569 0.014382159 0.0022879057 0.020884007 0.019974564 -198.08569 0 1401200 -198.08569 -198.08569 -0.005545026 -0.00018519817 -0.0048456863 -0.011604193 -198.08569 0 1401300 -198.08569 -198.08569 -0.0089045868 -0.006469731 -0.011499416 -0.008744614 -198.08569 0 1401400 -198.08569 -198.08569 0.00035950447 0.00054147256 0.00073623813 -0.00019919729 -198.08569 0 1401500 -198.08569 -198.08569 0.0013697753 0.0015899846 0.0020101413 0.00050919992 -198.08569 0 1401600 -198.08569 -198.08569 -2.2431118e-05 2.9723466e-06 -3.2293503e-05 -3.7972196e-05 -198.08569 0 1401700 -198.08569 -198.08569 2.8506643e-08 3.4935399e-07 -1.1976255e-07 -1.4407151e-07 -198.08569 0 1401782 -198.08569 -198.08569 -1.0812475e-08 -1.0545314e-08 5.4801132e-08 -7.6693242e-08 -198.08569 0 Loop time of 54.0223 on 1 procs for 2154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.082705428 -198.085686351 -198.085686351 Force two-norm initial, final = 0.595327 3.87351e-10 Force max component initial, final = 0.555972 3.12747e-10 Final line search alpha, max atom move = 1 3.12747e-10 Iterations, force evaluations = 2154 4307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.506 | 49.506 | 49.506 | 0.0 | 91.64 Neigh | 1.5074 | 1.5074 | 1.5074 | 0.0 | 2.79 Comm | 0.91654 | 0.91654 | 0.91654 | 0.0 | 1.70 Output | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.00 Modify | 0.0048075 | 0.0048075 | 0.0048075 | 0.0 | 0.01 Other | | 2.087 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 220 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401782 -198.15271 -198.15271 -21.372765 15.306856 40.365807 -119.79096 -198.15271 0 1401800 -198.1544 -198.1544 -15.972732 -24.7065 -4.1401016 -19.071595 -198.1544 0 1401900 -198.155 -198.155 -0.98422422 -2.0840653 -1.0354232 0.16681589 -198.155 0 1402000 -198.1551 -198.1551 0.5648343 3.533638 0.74982723 -2.5889623 -198.1551 0 1402100 -198.15513 -198.15513 0.41071014 0.55216391 0.58943342 0.090533087 -198.15513 0 1402200 -198.15514 -198.15514 0.27131312 0.078779339 0.45160372 0.28355629 -198.15514 0 1402300 -198.15514 -198.15514 -0.037678677 0.17648728 0.031037151 -0.32056046 -198.15514 0 1402400 -198.15514 -198.15514 0.14481538 0.077471312 0.18587543 0.17109939 -198.15514 0 1402500 -198.15514 -198.15514 0.26776094 0.68200889 0.095435594 0.025838339 -198.15514 0 1402600 -198.15514 -198.15514 -0.0050761663 -0.0012846761 -0.0075037058 -0.0064401169 -198.15514 0 1402700 -198.15514 -198.15514 0.011620229 0.010743052 0.012324953 0.011792681 -198.15514 0 1402800 -198.15514 -198.15514 -0.0029542406 0.0012462568 -0.001787911 -0.0083210677 -198.15514 0 1402861 -198.15514 -198.15514 9.313e-05 0.00025732629 0.00014314269 -0.00012107898 -198.15514 0 Loop time of 29.0424 on 1 procs for 1079 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.152711161 -198.155140153 -198.155140153 Force two-norm initial, final = 0.528076 2.33088e-06 Force max component initial, final = 0.488268 1.04851e-06 Final line search alpha, max atom move = 0.5 5.24256e-07 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.65 | 24.65 | 24.65 | 0.0 | 84.87 Neigh | 2.5936 | 2.5936 | 2.5936 | 0.0 | 8.93 Comm | 0.38539 | 0.38539 | 0.38539 | 0.0 | 1.33 Output | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.00 Modify | 0.0023093 | 0.0023093 | 0.0023093 | 0.0 | 0.01 Other | | 1.411 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 382 Dangerous builds = 283 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1402861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402861 -198.21185 -198.21185 -15.259911 0.18374305 48.660988 -94.624464 -198.21185 0 1402900 -198.21344 -198.21344 -1.3413891 -1.7549754 -1.2033192 -1.0658727 -198.21344 0 1403000 -198.21353 -198.21353 -3.1905177 -3.4597309 -4.6925897 -1.4192324 -198.21353 0 1403100 -198.21356 -198.21356 -0.13901619 -0.040479263 -0.12668212 -0.24988719 -198.21356 0 1403200 -198.21356 -198.21356 0.35516796 0.15566386 0.16113685 0.74870317 -198.21356 0 1403300 -198.21356 -198.21356 0.20807498 0.13960444 0.14582406 0.33879642 -198.21356 0 1403400 -198.21356 -198.21356 0.46618894 0.41837549 0.4061835 0.57400781 -198.21356 0 1403500 -198.21356 -198.21356 0.028497748 0.068333133 0.049885567 -0.032725455 -198.21356 0 1403600 -198.21356 -198.21356 -0.0022680968 0.012086974 -0.0011192315 -0.017772033 -198.21356 0 1403700 -198.21356 -198.21356 -0.0038444341 -0.0026126141 -0.0053061445 -0.0036145436 -198.21356 0 1403800 -198.21356 -198.21356 -0.0017802074 -0.0010734682 -0.0023228667 -0.0019442872 -198.21356 0 1403900 -198.21356 -198.21356 -0.0030419563 -0.0046457567 -0.0011589007 -0.0033212115 -198.21356 0 1404000 -198.21356 -198.21356 3.7037497e-05 8.6133595e-05 0.00088405296 -0.00085907406 -198.21356 0 1404100 -198.21356 -198.21356 1.6994669e-07 -7.0092024e-07 1.3102688e-06 -9.9508514e-08 -198.21356 0 1404200 -198.21356 -198.21356 2.3369939e-09 2.3656841e-09 -3.4657872e-09 8.1110848e-09 -198.21356 0 1404300 -198.21356 -198.21356 4.2650557e-09 -5.0106288e-10 7.2949763e-09 6.0012535e-09 -198.21356 0 1404324 -198.21356 -198.21356 3.3417492e-09 8.8409292e-10 6.3985836e-09 2.7425713e-09 -198.21356 0 Loop time of 37.0292 on 1 procs for 1463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.211850163 -198.213562522 -198.213562522 Force two-norm initial, final = 0.44125 2.935e-11 Force max component initial, final = 0.38561 2.60651e-11 Final line search alpha, max atom move = 1 2.60651e-11 Iterations, force evaluations = 1463 2926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.531 | 33.531 | 33.531 | 0.0 | 90.55 Neigh | 1.4541 | 1.4541 | 1.4541 | 0.0 | 3.93 Comm | 0.72022 | 0.72022 | 0.72022 | 0.0 | 1.95 Output | 0.012932 | 0.012932 | 0.012932 | 0.0 | 0.03 Modify | 0.0031931 | 0.0031931 | 0.0031931 | 0.0 | 0.01 Other | | 1.308 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 219 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1404324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404324 -198.25697 -198.25697 -10.002814 -15.835854 55.038461 -69.211048 -198.25697 0 1404400 -198.25786 -198.25786 3.8441699 6.1257105 11.060978 -5.6541785 -198.25786 0 1404500 -198.25794 -198.25794 0.44186346 0.35621689 3.3536471 -2.3842736 -198.25794 0 1404600 -198.25796 -198.25796 -0.10989263 -0.059331997 -0.057745323 -0.21260058 -198.25796 0 1404700 -198.25796 -198.25796 -0.098827235 -0.088807041 -0.074718458 -0.13295621 -198.25796 0 1404800 -198.25796 -198.25796 -0.11354873 -0.060305385 -0.063886354 -0.21645446 -198.25796 0 1404900 -198.25796 -198.25796 -0.1529326 -0.10622898 -0.079623417 -0.2729454 -198.25796 0 1405000 -198.25796 -198.25796 -0.11819876 -0.10922553 -0.096453788 -0.14891697 -198.25796 0 1405100 -198.25796 -198.25796 0.21127449 0.20396217 0.17811301 0.2517483 -198.25796 0 1405200 -198.25796 -198.25796 0.0024856817 0.0053312067 -0.0017755671 0.0039014054 -198.25796 0 1405300 -198.25796 -198.25796 0.00072909179 0.0098664043 0.0035302337 -0.011209363 -198.25796 0 1405392 -198.25796 -198.25796 1.8795174e-05 0.00013233265 -0.00016287632 8.6929195e-05 -198.25796 0 Loop time of 27.3508 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.256970828 -198.257962625 -198.257962625 Force two-norm initial, final = 0.37131 6.66665e-06 Force max component initial, final = 0.281998 1.65145e-06 Final line search alpha, max atom move = 0.5 8.25727e-07 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.651 | 24.651 | 24.651 | 0.0 | 90.13 Neigh | 1.3154 | 1.3154 | 1.3154 | 0.0 | 4.81 Comm | 0.37894 | 0.37894 | 0.37894 | 0.0 | 1.39 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0023999 | 0.0023999 | 0.0023999 | 0.0 | 0.01 Other | | 1.003 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 204 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405392 -198.28633 -198.28633 -5.2876628 -30.666697 60.345393 -45.541684 -198.28633 0 1405400 -198.28666 -198.28666 1.0023093 3.1441819 -3.3389753 3.2017214 -198.28666 0 1405500 -198.28679 -198.28679 -0.88320004 0.70494633 -3.0647123 -0.28983413 -198.28679 0 1405600 -198.28681 -198.28681 0.28532294 0.29003799 0.42112985 0.14480097 -198.28681 0 1405700 -198.28681 -198.28681 0.24673829 0.43695502 0.39426741 -0.091007572 -198.28681 0 1405800 -198.28681 -198.28681 0.13562253 -0.014327224 0.039877906 0.3813169 -198.28681 0 1405900 -198.28681 -198.28681 0.15654017 0.084099658 0.083491206 0.30202964 -198.28681 0 1406000 -198.28681 -198.28681 0.14459464 0.089234573 0.089642577 0.25490677 -198.28681 0 1406100 -198.28681 -198.28681 -0.0018006085 0.24313988 0.12924436 -0.37778606 -198.28681 0 1406200 -198.28681 -198.28681 0.069611416 0.085016556 0.092836917 0.030980774 -198.28681 0 1406300 -198.28681 -198.28681 -0.064602989 -0.12699701 -0.12286122 0.05604926 -198.28681 0 1406400 -198.28681 -198.28681 0.0140746 0.024477623 0.023978041 -0.0062318652 -198.28681 0 1406500 -198.28681 -198.28681 -0.00020246334 -0.0013823017 -0.0008083214 0.001583233 -198.28681 0 1406600 -198.28681 -198.28681 -0.0057405505 -0.0052978466 -0.0070681813 -0.0048556237 -198.28681 0 1406700 -198.28681 -198.28681 -0.0034200592 -0.0039766927 -0.0047643663 -0.0015191187 -198.28681 0 1406738 -198.28681 -198.28681 0.00097430078 0.0019193697 0.001529042 -0.00052550941 -198.28681 0 Loop time of 33.6624 on 1 procs for 1346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.286332028 -198.286808196 -198.286808196 Force two-norm initial, final = 0.334895 1.20012e-05 Force max component initial, final = 0.245853 7.82071e-06 Final line search alpha, max atom move = 1 7.82071e-06 Iterations, force evaluations = 1346 2692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.23 | 31.23 | 31.23 | 0.0 | 92.77 Neigh | 0.58618 | 0.58618 | 0.58618 | 0.0 | 1.74 Comm | 0.4901 | 0.4901 | 0.4901 | 0.0 | 1.46 Output | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.00 Modify | 0.0029719 | 0.0029719 | 0.0029719 | 0.0 | 0.01 Other | | 1.353 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1406738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406738 -198.3001 -198.3001 0.37759268 -45.604569 64.178152 -17.440805 -198.3001 0 1406800 -198.30026 -198.30026 1.1022158 0.74837302 1.1988903 1.3593841 -198.30026 0 1406900 -198.30027 -198.30027 -0.067474925 1.2457988 -0.043295884 -1.4049277 -198.30027 0 1407000 -198.30027 -198.30027 -0.0045068675 -0.020184369 -0.018201495 0.024865262 -198.30027 0 1407100 -198.30027 -198.30027 -0.014620732 -0.017892035 0.0069533775 -0.032923537 -198.30027 0 1407200 -198.30027 -198.30027 0.0031671091 0.0022916089 0.0030358554 0.0041738629 -198.30027 0 1407300 -198.30027 -198.30027 0.00050993313 -0.0013736357 0.00079276891 0.0021106662 -198.30027 0 1407400 -198.30027 -198.30027 -0.00018784964 -0.00025412159 -0.00032876781 1.9340499e-05 -198.30027 0 1407465 -198.30027 -198.30027 1.2358397e-07 1.7771622e-06 -1.5979682e-06 1.9155792e-07 -198.30027 0 Loop time of 17.9636 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.300103978 -198.300270109 -198.300270109 Force two-norm initial, final = 0.329067 9.38725e-08 Force max component initial, final = 0.261431 2.05925e-08 Final line search alpha, max atom move = 1 2.05925e-08 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.651 | 16.651 | 16.651 | 0.0 | 92.69 Neigh | 0.39499 | 0.39499 | 0.39499 | 0.0 | 2.20 Comm | 0.17892 | 0.17892 | 0.17892 | 0.0 | 1.00 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0015976 | 0.0015976 | 0.0015976 | 0.0 | 0.01 Other | | 0.7369 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1407465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407465 -198.30032 -198.30032 -0.58812005 -61.72789 59.535428 0.42810214 -198.30032 0 1407500 -198.30042 -198.30042 -0.02363094 0.96838896 0.80076237 -1.8400442 -198.30042 0 1407600 -198.30042 -198.30042 0.44192277 0.72064094 0.70409327 -0.098965911 -198.30042 0 1407700 -198.30042 -198.30042 0.25470308 0.43747452 0.41424167 -0.087606957 -198.30042 0 1407800 -198.30042 -198.30042 0.36214279 0.59532128 0.57782444 -0.086717366 -198.30042 0 1407900 -198.30042 -198.30042 -0.081798117 0.16380687 -0.04931497 -0.35988625 -198.30042 0 1408000 -198.30042 -198.30042 0.053009189 0.044566305 0.0081564272 0.10630484 -198.30042 0 1408100 -198.30042 -198.30042 -0.0058251685 -0.0164761 -0.013331143 0.012331737 -198.30042 0 1408200 -198.30042 -198.30042 0.011118331 0.012987625 0.016831994 0.0035353727 -198.30042 0 1408300 -198.30042 -198.30042 0.0078763595 -1.3409967e-05 0.040845608 -0.017203119 -198.30042 0 1408400 -198.30042 -198.30042 0.00022602 -0.016118316 -0.020280811 0.037077187 -198.30042 0 1408500 -198.30042 -198.30042 -0.010725426 -0.0094928299 -0.021867534 -0.00081591359 -198.30042 0 1408600 -198.30042 -198.30042 -0.0013627374 0.00035694635 -0.0019755258 -0.0024696327 -198.30042 0 1408653 -198.30042 -198.30042 5.1847872e-06 7.3774354e-06 8.682045e-06 -5.051188e-07 -198.30042 0 Loop time of 28.9372 on 1 procs for 1188 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.300316558 -198.300419303 -198.300419303 Force two-norm initial, final = 0.349367 1.18197e-07 Force max component initial, final = 0.251446 3.5352e-08 Final line search alpha, max atom move = 1 3.5352e-08 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.282 | 27.282 | 27.282 | 0.0 | 94.28 Neigh | 0.073497 | 0.073497 | 0.073497 | 0.0 | 0.25 Comm | 0.39406 | 0.39406 | 0.39406 | 0.0 | 1.36 Output | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.00 Modify | 0.0025527 | 0.0025527 | 0.0025527 | 0.0 | 0.01 Other | | 1.184 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1408653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408653 -198.28992 -198.28992 -2.3728113 -73.346504 55.359524 10.868547 -198.28992 0 1408700 -198.29007 -198.29007 0.12073811 0.42282363 -0.099886275 0.039276961 -198.29007 0 1408800 -198.29007 -198.29007 0.063226199 0.055879689 0.052197863 0.081601044 -198.29007 0 1408900 -198.29007 -198.29007 -0.0053926665 0.03339126 -0.012725817 -0.036843442 -198.29007 0 1409000 -198.29007 -198.29007 -0.0055242898 -0.0051936671 -0.0053022006 -0.0060770018 -198.29007 0 1409100 -198.29007 -198.29007 0.0006852693 0.0012988596 0.00034613366 0.00041081466 -198.29007 0 1409200 -198.29007 -198.29007 3.4317936e-07 1.6212601e-06 1.2497562e-06 -1.8414782e-06 -198.29007 0 1409300 -198.29007 -198.29007 -1.7823617e-09 -6.3997174e-09 2.5685049e-09 -1.5158728e-09 -198.29007 0 1409305 -198.29007 -198.29007 2.9783414e-08 1.6375326e-08 2.0254644e-08 5.2720272e-08 -198.29007 0 Loop time of 16.079 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.289919572 -198.290073292 -198.290073292 Force two-norm initial, final = 0.377238 4.67152e-10 Force max component initial, final = 0.298773 2.14738e-10 Final line search alpha, max atom move = 1 2.14738e-10 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.087 | 15.087 | 15.087 | 0.0 | 93.83 Neigh | 0.17904 | 0.17904 | 0.17904 | 0.0 | 1.11 Comm | 0.19541 | 0.19541 | 0.19541 | 0.0 | 1.22 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0014346 | 0.0014346 | 0.0014346 | 0.0 | 0.01 Other | | 0.6159 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1409305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409305 -198.27235 -198.27235 3.0155853 -69.087442 51.930062 26.204136 -198.27235 0 1409400 -198.27259 -198.27259 1.2178822 1.1159285 0.85047151 1.6872466 -198.27259 0 1409500 -198.2726 -198.2726 0.084063607 0.17612238 0.14329367 -0.067225226 -198.2726 0 1409600 -198.2726 -198.2726 -0.049130781 -0.074196336 0.031869501 -0.10506551 -198.2726 0 1409700 -198.2726 -198.2726 -0.059210983 -0.10395776 -0.086008696 0.012333505 -198.2726 0 1409800 -198.2726 -198.2726 -0.0010641744 8.9052687e-05 -0.00087044094 -0.002411135 -198.2726 0 1409900 -198.2726 -198.2726 7.9573725e-05 -0.00024068289 -4.1496392e-05 0.00052090046 -198.2726 0 1410000 -198.2726 -198.2726 -3.9995489e-05 -5.6178035e-05 0.00013621372 -0.00020002215 -198.2726 0 1410045 -198.2726 -198.2726 -1.3869635e-08 -4.6625958e-07 -4.7353883e-07 8.9818951e-07 -198.2726 0 Loop time of 18.5559 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.272353499 -198.272596433 -198.272596433 Force two-norm initial, final = 0.368758 3.47346e-08 Force max component initial, final = 0.281418 8.98778e-09 Final line search alpha, max atom move = 0.5 4.49389e-09 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.245 | 17.245 | 17.245 | 0.0 | 92.94 Neigh | 0.31221 | 0.31221 | 0.31221 | 0.0 | 1.68 Comm | 0.27527 | 0.27527 | 0.27527 | 0.0 | 1.48 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0015974 | 0.0015974 | 0.0015974 | 0.0 | 0.01 Other | | 0.7216 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1410045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410045 -198.25128 -198.25128 3.2347099 -65.258591 45.105155 29.857565 -198.25128 0 1410100 -198.25155 -198.25155 -0.97173601 -2.4452274 1.8653692 -2.3353498 -198.25155 0 1410200 -198.25156 -198.25156 -0.12700411 0.048137841 -1.7327072 1.303557 -198.25156 0 1410300 -198.25156 -198.25156 0.019388674 0.071159908 -0.019929955 0.0069360687 -198.25156 0 1410400 -198.25156 -198.25156 0.0020910767 -0.00010791457 0.011092151 -0.0047110059 -198.25156 0 1410500 -198.25156 -198.25156 0.048059482 0.07582511 0.038471242 0.029882092 -198.25156 0 1410600 -198.25156 -198.25156 0.0038174169 0.0055221127 0.0038818889 0.0020482492 -198.25156 0 1410700 -198.25156 -198.25156 0.00020108601 0.00041547188 0.00028988847 -0.00010210233 -198.25156 0 1410800 -198.25156 -198.25156 -3.0360443e-06 -3.0627524e-05 2.655976e-05 -5.0403691e-06 -198.25156 0 1410900 -198.25156 -198.25156 -4.1134995e-07 -1.3990356e-06 6.2722647e-07 -4.6224067e-07 -198.25156 0 1411000 -198.25156 -198.25156 2.6103409e-06 2.3756024e-06 6.3995462e-06 -9.4412586e-07 -198.25156 0 1411100 -198.25156 -198.25156 -3.3971697e-08 -1.4252409e-06 -3.2598061e-07 1.6493064e-06 -198.25156 0 1411200 -198.25156 -198.25156 -4.2207437e-10 -3.5633093e-09 -1.0619507e-09 3.3590369e-09 -198.25156 0 1411259 -198.25156 -198.25156 7.0910382e-10 -1.896889e-09 1.4547304e-09 2.56947e-09 -198.25156 0 Loop time of 30.395 on 1 procs for 1214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.251281902 -198.251559677 -198.251559677 Force two-norm initial, final = 0.346602 2.55449e-11 Force max component initial, final = 0.265832 1.04658e-11 Final line search alpha, max atom move = 1 1.04658e-11 Iterations, force evaluations = 1214 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.814 | 27.814 | 27.814 | 0.0 | 91.51 Neigh | 0.68799 | 0.68799 | 0.68799 | 0.0 | 2.26 Comm | 0.47444 | 0.47444 | 0.47444 | 0.0 | 1.56 Output | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.00 Modify | 0.002656 | 0.002656 | 0.002656 | 0.0 | 0.01 Other | | 1.416 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1411259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411259 -198.2301 -198.2301 7.3873459 -55.788991 40.193291 37.757738 -198.2301 0 1411300 -198.23036 -198.23036 2.9681992 7.0555347 1.694306 0.15475695 -198.23036 0 1411400 -198.23038 -198.23038 -1.4247845 -1.2243878 -1.4129316 -1.637034 -198.23038 0 1411500 -198.23039 -198.23039 -0.069443539 -0.047364836 -0.13595922 -0.025006562 -198.23039 0 1411600 -198.23039 -198.23039 -0.049850717 -0.00084811646 -0.065778838 -0.082925195 -198.23039 0 1411700 -198.23039 -198.23039 0.042091452 -0.001356448 0.042468355 0.08516245 -198.23039 0 1411800 -198.23039 -198.23039 0.036117451 0.060525503 0.0076233766 0.040203473 -198.23039 0 1411900 -198.23039 -198.23039 0.021791608 0.022871963 0.002281135 0.040221727 -198.23039 0 1412000 -198.23039 -198.23039 -0.0072064539 -0.0039352113 -0.0064608889 -0.011223261 -198.23039 0 1412100 -198.23039 -198.23039 -6.9567151e-06 9.8230366e-05 -0.00010883241 -1.0268099e-05 -198.23039 0 1412200 -198.23039 -198.23039 -1.355845e-06 -2.3411041e-06 -1.4673246e-06 -2.5910627e-07 -198.23039 0 1412300 -198.23039 -198.23039 -3.4514428e-08 -7.2556365e-08 2.386964e-08 -5.4856558e-08 -198.23039 0 1412354 -198.23039 -198.23039 1.1148195e-08 2.0196819e-08 -1.9305514e-08 3.2553281e-08 -198.23039 0 Loop time of 27.5747 on 1 procs for 1095 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.230100198 -198.230386562 -198.230386562 Force two-norm initial, final = 0.321048 1.75069e-10 Force max component initial, final = 0.227265 1.32599e-10 Final line search alpha, max atom move = 1 1.32599e-10 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.906 | 24.906 | 24.906 | 0.0 | 90.32 Neigh | 1.0468 | 1.0468 | 1.0468 | 0.0 | 3.80 Comm | 0.49995 | 0.49995 | 0.49995 | 0.0 | 1.81 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.00 Modify | 0.0023825 | 0.0023825 | 0.0023825 | 0.0 | 0.01 Other | | 1.119 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 128 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 : 1412354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412354 -198.21166 -198.21166 6.2845653 -43.794796 30.223128 32.425364 -198.21166 0 1412400 -198.21185 -198.21185 -0.55027896 0.94102403 0.53780526 -3.1296662 -198.21185 0 1412500 -198.21186 -198.21186 0.49756129 1.5443574 1.0395033 -1.0911768 -198.21186 0 1412600 -198.21186 -198.21186 -0.0017603475 -0.01113308 0.015481954 -0.0096299157 -198.21186 0 1412700 -198.21186 -198.21186 -0.06863183 -0.085120685 -0.019714431 -0.10106037 -198.21186 0 1412795 -198.21186 -198.21186 2.3032853e-05 0.00060683179 -0.00019356158 -0.00034417165 -198.21186 0 Loop time of 11.558 on 1 procs for 441 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.211656063 -198.211862565 -198.211862565 Force two-norm initial, final = 0.255289 1.09811e-05 Force max component initial, final = 0.178415 2.66393e-06 Final line search alpha, max atom move = 1 2.66393e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.446 | 10.446 | 10.446 | 0.0 | 90.38 Neigh | 0.52653 | 0.52653 | 0.52653 | 0.0 | 4.56 Comm | 0.19899 | 0.19899 | 0.19899 | 0.0 | 1.72 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.00 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.01 Other | | 0.3856 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1412795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412795 -198.19795 -198.19795 4.5075827 -32.364179 21.370902 24.516026 -198.19795 0 1412800 -198.198 -198.198 18.609447 13.527977 35.845466 6.4548967 -198.198 0 1412900 -198.19806 -198.19806 0.95590853 0.84959631 0.84483061 1.1732987 -198.19806 0 1413000 -198.19807 -198.19807 -0.53004765 -0.39718228 -0.28565147 -0.90730921 -198.19807 0 1413100 -198.19807 -198.19807 0.038998851 0.055619096 0.055773715 0.0056037411 -198.19807 0 1413200 -198.19807 -198.19807 0.00055690563 -0.0027655126 -0.0069511092 0.011387339 -198.19807 0 1413300 -198.19807 -198.19807 -0.0013990422 0.027940812 0.032772201 -0.06491014 -198.19807 0 1413400 -198.19807 -198.19807 0.00075083186 -0.00046692791 -0.0014143484 0.0041337719 -198.19807 0 1413500 -198.19807 -198.19807 3.3741512e-05 -0.00024162954 0.00038509999 -4.2245915e-05 -198.19807 0 1413568 -198.19807 -198.19807 -0.00041834408 -6.0433e-05 -0.0029392132 0.001744614 -198.19807 0 Loop time of 19.2156 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.197953913 -198.198068257 -198.198068257 Force two-norm initial, final = 0.188013 1.54219e-05 Force max component initial, final = 0.131855 1.19737e-05 Final line search alpha, max atom move = 1 1.19737e-05 Iterations, force evaluations = 773 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.691 | 17.691 | 17.691 | 0.0 | 92.06 Neigh | 0.33851 | 0.33851 | 0.33851 | 0.0 | 1.76 Comm | 0.37013 | 0.37013 | 0.37013 | 0.0 | 1.93 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0016468 | 0.0016468 | 0.0016468 | 0.0 | 0.01 Other | | 0.8142 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 54 Dangerous builds = 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 : 1413568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413568 -198.19038 -198.19038 2.5192902 -17.285687 11.197836 13.645721 -198.19038 0 1413600 -198.19041 -198.19041 1.1018735 0.34881794 0.90700679 2.0497959 -198.19041 0 1413700 -198.19041 -198.19041 -0.054016362 -0.21610106 -0.12399183 0.1780438 -198.19041 0 1413800 -198.19041 -198.19041 0.04281369 -0.016991234 0.11320102 0.032231286 -198.19041 0 1413900 -198.19041 -198.19041 0.020075069 -0.047993081 0.12443035 -0.016212064 -198.19041 0 1414000 -198.19041 -198.19041 -0.018616258 -0.024190651 0.0093688075 -0.041026929 -198.19041 0 1414100 -198.19041 -198.19041 -0.0015500482 0.0119556 -0.031401715 0.01479597 -198.19041 0 1414200 -198.19041 -198.19041 0.016444166 0.0048127848 0.023907675 0.020612039 -198.19041 0 1414300 -198.19041 -198.19041 -0.00010252048 0.00054747411 -0.0015298718 0.00067483629 -198.19041 0 1414400 -198.19041 -198.19041 1.38765e-05 0.00027207269 -0.0001930259 -3.7417294e-05 -198.19041 0 1414500 -198.19041 -198.19041 -1.7587942e-07 -4.7130435e-07 -8.8280205e-07 8.2646812e-07 -198.19041 0 1414600 -198.19041 -198.19041 1.0917109e-08 1.8515229e-08 1.4041242e-08 1.948572e-10 -198.19041 0 1414700 -198.19041 -198.19041 -4.6770585e-10 6.2741576e-09 -6.4091661e-09 -1.2681091e-09 -198.19041 0 1414748 -198.19041 -198.19041 -6.8647142e-10 -2.9190042e-10 -4.7708604e-10 -1.2904278e-09 -198.19041 0 Loop time of 28.9678 on 1 procs for 1180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190378035 -198.190414108 -198.190414108 Force two-norm initial, final = 0.101303 6.73388e-12 Force max component initial, final = 0.0704266 5.25739e-12 Final line search alpha, max atom move = 1 5.25739e-12 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.17 | 27.17 | 27.17 | 0.0 | 93.79 Neigh | 0.22244 | 0.22244 | 0.22244 | 0.0 | 0.77 Comm | 0.54886 | 0.54886 | 0.54886 | 0.0 | 1.89 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.00 Modify | 0.0026052 | 0.0026052 | 0.0026052 | 0.0 | 0.01 Other | | 1.023 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 24 Dangerous builds = 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 : 1414748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414748 -198.18976 -198.18976 0.69455173 -0.5316332 0.84334111 1.7719473 -198.18976 0 1414800 -198.18976 -198.18976 0.05408859 -0.04073915 0.11396675 0.089038172 -198.18976 0 1414900 -198.18976 -198.18976 -0.00093425408 -0.0025387521 0.018818821 -0.019082831 -198.18976 0 1415000 -198.18976 -198.18976 0.024667718 0.011155806 0.012674723 0.050172625 -198.18976 0 1415100 -198.18976 -198.18976 0.10373801 0.13370676 0.15604251 0.02146475 -198.18976 0 1415200 -198.18976 -198.18976 -0.00061424498 -0.022647561 -0.0060463651 0.026851191 -198.18976 0 1415255 -198.18976 -198.18976 0.0016881536 -0.0036613823 0.00046722717 0.008258616 -198.18976 0 Loop time of 12.3712 on 1 procs for 507 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.189762779 -198.189764973 -198.189764973 Force two-norm initial, final = 0.00881858 5.54532e-05 Force max component initial, final = 0.00721956 3.36486e-05 Final line search alpha, max atom move = 1 3.36486e-05 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.645 | 11.645 | 11.645 | 0.0 | 94.13 Neigh | 0.062747 | 0.062747 | 0.062747 | 0.0 | 0.51 Comm | 0.16545 | 0.16545 | 0.16545 | 0.0 | 1.34 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.01 Other | | 0.4967 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415255 -198.19626 -198.19626 -2.2292046 13.874769 -9.7392282 -10.823155 -198.19626 0 1415300 -198.19628 -198.19628 -0.14759718 0.96883216 -0.17073758 -1.2408861 -198.19628 0 1415400 -198.19628 -198.19628 -0.019976615 -0.018925393 -0.023695329 -0.017309124 -198.19628 0 1415500 -198.19628 -198.19628 0.032618807 0.078464444 0.024882929 -0.0054909529 -198.19628 0 1415600 -198.19628 -198.19628 0.0012055229 0.00032882351 0.0072717055 -0.0039839602 -198.19628 0 1415700 -198.19628 -198.19628 -0.00029396626 -0.00095483421 0.00011181874 -3.8883302e-05 -198.19628 0 1415762 -198.19628 -198.19628 -0.00041302399 0.00056908241 -0.0023989826 0.00059082825 -198.19628 0 Loop time of 12.4663 on 1 procs for 507 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196256631 -198.196281124 -198.196281124 Force two-norm initial, final = 0.0824744 1.0364e-05 Force max component initial, final = 0.0565312 9.77472e-06 Final line search alpha, max atom move = 1 9.77472e-06 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.725 | 11.725 | 11.725 | 0.0 | 94.05 Neigh | 0.1171 | 0.1171 | 0.1171 | 0.0 | 0.94 Comm | 0.18342 | 0.18342 | 0.18342 | 0.0 | 1.47 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0010822 | 0.0010822 | 0.0010822 | 0.0 | 0.01 Other | | 0.4396 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1415762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415762 -198.20919 -198.20919 -5.3813166 26.598225 -20.112165 -22.63001 -198.20919 0 1415800 -198.20928 -198.20928 -3.2892159 -4.1951391 -1.4466736 -4.225835 -198.20928 0 1415900 -198.20929 -198.20929 0.264966 0.37854149 -0.03427033 0.45062683 -198.20929 0 1416000 -198.20929 -198.20929 0.2180257 0.14845694 0.31020751 0.19541266 -198.20929 0 1416100 -198.20929 -198.20929 0.0027237827 0.00072928654 -0.00039043645 0.007832498 -198.20929 0 1416200 -198.20929 -198.20929 0.0032024804 -0.00020219574 0.0073256365 0.0024840004 -198.20929 0 1416300 -198.20929 -198.20929 5.1178332e-07 1.0965718e-05 -7.080628e-06 -2.3497402e-06 -198.20929 0 1416400 -198.20929 -198.20929 4.853404e-07 1.4292339e-06 9.5745364e-07 -9.3066638e-07 -198.20929 0 1416500 -198.20929 -198.20929 -1.1255222e-09 -3.537838e-08 4.758418e-08 -1.5582366e-08 -198.20929 0 1416526 -198.20929 -198.20929 1.4734041e-09 5.5813689e-09 4.8001715e-09 -5.9613282e-09 -198.20929 0 Loop time of 19.2086 on 1 procs for 764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.209192161 -198.209287141 -198.209287141 Force two-norm initial, final = 0.165204 7.39226e-11 Force max component initial, final = 0.108369 2.42893e-11 Final line search alpha, max atom move = 1 2.42893e-11 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.723 | 17.723 | 17.723 | 0.0 | 92.27 Neigh | 0.43333 | 0.43333 | 0.43333 | 0.0 | 2.26 Comm | 0.24537 | 0.24537 | 0.24537 | 0.0 | 1.28 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.030234 | 0.030234 | 0.030234 | 0.0 | 0.16 Other | | 0.7761 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1416526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416526 -198.22727 -198.22727 -6.5263415 41.01295 -29.479271 -31.112704 -198.22727 0 1416600 -198.22744 -198.22744 0.74565536 -0.8177999 1.3543279 1.700438 -198.22744 0 1416700 -198.22745 -198.22745 -0.75680767 -0.846004 -0.41596368 -1.0084553 -198.22745 0 1416800 -198.22745 -198.22745 0.28121297 0.24023544 0.2524527 0.35095078 -198.22745 0 1416900 -198.22745 -198.22745 0.047636636 0.046568956 0.066219042 0.030121909 -198.22745 0 1417000 -198.22745 -198.22745 -0.0046007736 0.014627594 0.0098738854 -0.0383038 -198.22745 0 1417100 -198.22745 -198.22745 -0.037956599 -0.0089772896 0.0042108688 -0.10910338 -198.22745 0 1417200 -198.22745 -198.22745 0.012969639 0.021927665 0.026352749 -0.0093714962 -198.22745 0 1417300 -198.22745 -198.22745 -0.0039474733 -0.00013364967 -0.025014302 0.013305532 -198.22745 0 1417400 -198.22745 -198.22745 -0.015740739 -0.023215078 0.0016748171 -0.025681955 -198.22745 0 1417500 -198.22745 -198.22745 -0.0041876018 -0.006253453 -0.00031380548 -0.005995547 -198.22745 0 1417525 -198.22745 -198.22745 0.0013365636 0.00031642205 0.0017878277 0.0019054412 -198.22745 0 Loop time of 25.1924 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.227265862 -198.227453217 -198.227453217 Force two-norm initial, final = 0.243004 1.20415e-05 Force max component initial, final = 0.167092 7.7635e-06 Final line search alpha, max atom move = 1 7.7635e-06 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.163 | 23.163 | 23.163 | 0.0 | 91.94 Neigh | 0.5662 | 0.5662 | 0.5662 | 0.0 | 2.25 Comm | 0.37641 | 0.37641 | 0.37641 | 0.0 | 1.49 Output | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.00 Modify | 0.031017 | 0.031017 | 0.031017 | 0.0 | 0.12 Other | | 1.055 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417525 -198.24852 -198.24852 -7.5123887 51.925487 -38.683599 -35.779054 -198.24852 0 1417600 -198.24877 -198.24877 2.8034614 2.842947 2.5583266 3.0091106 -198.24877 0 1417700 -198.24879 -198.24879 -0.30367469 -0.24548887 -0.15005391 -0.51548129 -198.24879 0 1417800 -198.2488 -198.2488 0.0052762529 -0.017568436 -0.018883443 0.052280637 -198.2488 0 1417900 -198.2488 -198.2488 -0.003501853 -0.0082142316 -0.0043748107 0.0020834831 -198.2488 0 1418000 -198.2488 -198.2488 -0.0085153302 0.0022735002 -0.011602494 -0.016216997 -198.2488 0 1418100 -198.2488 -198.2488 0.011398931 0.010743463 0.011699735 0.011753595 -198.2488 0 1418200 -198.2488 -198.2488 -0.0029755941 -0.0085068026 -0.00049453906 7.4559263e-05 -198.2488 0 1418300 -198.2488 -198.2488 -3.7822607e-05 -4.6742387e-05 0.00060617736 -0.0006729028 -198.2488 0 1418400 -198.2488 -198.2488 -2.2375031e-05 -2.1738598e-05 -2.9089307e-05 -1.6297187e-05 -198.2488 0 1418468 -198.2488 -198.2488 -8.1448164e-09 -1.0790973e-08 -1.228083e-08 -1.3626466e-09 -198.2488 0 Loop time of 23.9678 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.248524837 -198.248796738 -198.248796738 Force two-norm initial, final = 0.302837 7.77518e-10 Force max component initial, final = 0.211539 1.69069e-10 Final line search alpha, max atom move = 0.5 8.45343e-11 Iterations, force evaluations = 943 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.766 | 21.766 | 21.766 | 0.0 | 90.81 Neigh | 0.93869 | 0.93869 | 0.93869 | 0.0 | 3.92 Comm | 0.29843 | 0.29843 | 0.29843 | 0.0 | 1.25 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.014278 | 0.014278 | 0.014278 | 0.0 | 0.06 Other | | 0.9503 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 138 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 : 1418468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418468 -198.27034 -198.27034 -5.8495606 61.44796 -45.967613 -33.029028 -198.27034 0 1418500 -198.2706 -198.2706 -7.0939394 -5.8016328 -5.0146206 -10.465565 -198.2706 0 1418600 -198.27062 -198.27062 -2.1427473 -2.746485 -2.2000651 -1.4816917 -198.27062 0 1418700 -198.27063 -198.27063 0.34654462 -0.0313369 0.24747898 0.82349178 -198.27063 0 1418800 -198.27063 -198.27063 0.39291276 0.14912131 0.070988866 0.95862811 -198.27063 0 1418900 -198.27063 -198.27063 -0.017370233 0.029064642 0.021468096 -0.10264344 -198.27063 0 1419000 -198.27063 -198.27063 -0.063545563 -0.12833415 0.037116058 -0.0994186 -198.27063 0 1419100 -198.27063 -198.27063 -0.017750868 -0.020744191 -0.019476544 -0.013031869 -198.27063 0 1419200 -198.27063 -198.27063 0.0095604305 0.0078705044 0.0090321459 0.011778641 -198.27063 0 1419300 -198.27063 -198.27063 0.0062132173 0.0066967606 0.0022081201 0.0097347712 -198.27063 0 1419400 -198.27063 -198.27063 0.0084577893 0.00909703 0.0034852184 0.01279112 -198.27063 0 1419500 -198.27063 -198.27063 0.0026921325 0.0023934608 0.0013427879 0.0043401489 -198.27063 0 1419600 -198.27063 -198.27063 1.5871308e-06 1.6576987e-06 2.3400875e-06 7.6360615e-07 -198.27063 0 Loop time of 28.5905 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.270341856 -198.270631821 -198.270631821 Force two-norm initial, final = 0.341663 1.03967e-07 Force max component initial, final = 0.250314 2.3961e-08 Final line search alpha, max atom move = 0.5 1.19805e-08 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.018 | 26.018 | 26.018 | 0.0 | 91.00 Neigh | 0.89888 | 0.89888 | 0.89888 | 0.0 | 3.14 Comm | 0.5035 | 0.5035 | 0.5035 | 0.0 | 1.76 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.0024743 | 0.0024743 | 0.0024743 | 0.0 | 0.01 Other | | 1.168 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 140 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 : 1419600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419600 -198.28945 -198.28945 -6.9585717 65.535871 -52.996352 -33.415234 -198.28945 0 1419700 -198.28971 -198.28971 4.0211085 4.3253088 3.7740428 3.9639738 -198.28971 0 1419800 -198.28972 -198.28972 -1.1229564 -1.5767991 -0.92667641 -0.86539361 -198.28972 0 1419900 -198.28972 -198.28972 -0.16291649 -0.054370335 -0.072969801 -0.36140932 -198.28972 0 1420000 -198.28972 -198.28972 0.024707924 -0.0076093652 0.01921708 0.062516058 -198.28972 0 1420100 -198.28972 -198.28972 0.012040502 0.017038423 0.0045216843 0.014561398 -198.28972 0 1420200 -198.28972 -198.28972 -0.01197286 -0.006336424 -0.013123553 -0.016458603 -198.28972 0 1420300 -198.28972 -198.28972 0.028690619 0.0058401555 0.025434276 0.054797426 -198.28972 0 1420400 -198.28972 -198.28972 0.00036318228 0.00017685741 -0.00050922058 0.00142191 -198.28972 0 1420500 -198.28972 -198.28972 -3.7407048e-05 0.00010145386 -4.3745554e-05 -0.00016992945 -198.28972 0 1420600 -198.28972 -198.28972 7.4140953e-05 -7.8108212e-05 0.00010359727 0.0001969338 -198.28972 0 1420664 -198.28972 -198.28972 -3.5887189e-07 -3.4829984e-07 -3.719569e-07 -3.5635894e-07 -198.28972 0 Loop time of 26.69 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.289451265 -198.289723088 -198.289723088 Force two-norm initial, final = 0.370274 2.93869e-08 Force max component initial, final = 0.266953 5.92709e-09 Final line search alpha, max atom move = 0.5 2.96354e-09 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.446 | 24.446 | 24.446 | 0.0 | 91.59 Neigh | 0.64196 | 0.64196 | 0.64196 | 0.0 | 2.41 Comm | 0.51573 | 0.51573 | 0.51573 | 0.0 | 1.93 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0022898 | 0.0022898 | 0.0022898 | 0.0 | 0.01 Other | | 1.084 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 101 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1420664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420664 -198.30212 -198.30212 -2.7506344 67.464081 -56.940572 -18.775413 -198.30212 0 1420700 -198.30228 -198.30228 -0.36894113 0.52875541 0.71385384 -2.3494326 -198.30228 0 1420800 -198.30229 -198.30229 -0.13767356 -0.15740562 -0.10710529 -0.14850976 -198.30229 0 1420900 -198.30229 -198.30229 -0.0039874452 -0.11069765 0.025353094 0.073382216 -198.30229 0 1421000 -198.30229 -198.30229 0.08424247 0.13661999 0.058986061 0.057121362 -198.30229 0 1421100 -198.30229 -198.30229 -0.0038715838 -0.0068268648 -0.0010763288 -0.0037115579 -198.30229 0 1421200 -198.30229 -198.30229 0.0079269607 0.011582973 0.015245966 -0.0030480568 -198.30229 0 1421300 -198.30229 -198.30229 -0.00096018171 0.0031648536 -0.0012604537 -0.004784945 -198.30229 0 1421400 -198.30229 -198.30229 -0.0021675561 -0.0020523176 -0.0022384112 -0.0022119396 -198.30229 0 1421451 -198.30229 -198.30229 -9.6266998e-07 -4.6969143e-06 -1.0550815e-06 2.8639859e-06 -198.30229 0 Loop time of 19.5752 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.30211847 -198.302293016 -198.302293016 Force two-norm initial, final = 0.368052 1.96364e-07 Force max component initial, final = 0.274791 5.54922e-08 Final line search alpha, max atom move = 0.5 2.77461e-08 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.349 | 18.349 | 18.349 | 0.0 | 93.74 Neigh | 0.43084 | 0.43084 | 0.43084 | 0.0 | 2.20 Comm | 0.25327 | 0.25327 | 0.25327 | 0.0 | 1.29 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.0016949 | 0.0016949 | 0.0016949 | 0.0 | 0.01 Other | | 0.5396 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 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 : 1421451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421451 -198.30469 -198.30469 -1.2694446 62.383883 -59.535855 -6.6563624 -198.30469 0 1421500 -198.30479 -198.30479 0.25856455 -0.092567849 0.38951378 0.47874771 -198.30479 0 1421600 -198.30479 -198.30479 0.1353631 0.27459748 0.22489702 -0.093405184 -198.30479 0 1421700 -198.30479 -198.30479 0.10253192 0.20162908 0.21940276 -0.11343606 -198.30479 0 1421800 -198.30479 -198.30479 0.033301171 0.076443012 0.067106727 -0.043646227 -198.30479 0 1421900 -198.30479 -198.30479 0.012018758 0.0026538672 -0.0046867511 0.038089159 -198.30479 0 1422000 -198.30479 -198.30479 -0.010354753 -0.012035664 -0.010789509 -0.0082390855 -198.30479 0 1422100 -198.30479 -198.30479 -0.0091912588 -0.013051003 -0.012848003 -0.0016747702 -198.30479 0 1422200 -198.30479 -198.30479 -0.00020298275 -0.0020301222 -0.00019954946 0.0016207234 -198.30479 0 1422300 -198.30479 -198.30479 0.00018700832 -0.00097768041 -0.00082146946 0.0023601748 -198.30479 0 1422375 -198.30479 -198.30479 -0.003076227 -0.0030415936 -0.0023645122 -0.0038225753 -198.30479 0 Loop time of 22.607 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.304690928 -198.304794769 -198.304794769 Force two-norm initial, final = 0.352324 2.24522e-05 Force max component initial, final = 0.254093 1.55698e-05 Final line search alpha, max atom move = 1 1.55698e-05 Iterations, force evaluations = 924 1847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.288 | 21.288 | 21.288 | 0.0 | 94.16 Neigh | 0.083404 | 0.083404 | 0.083404 | 0.0 | 0.37 Comm | 0.28011 | 0.28011 | 0.28011 | 0.0 | 1.24 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.018342 | 0.018342 | 0.018342 | 0.0 | 0.08 Other | | 0.9369 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422375 -198.29395 -198.29395 2.7568802 51.016523 -61.196451 18.450568 -198.29395 0 1422400 -198.29409 -198.29409 2.1634221 5.7576892 2.4571462 -1.7245692 -198.29409 0 1422500 -198.2941 -198.2941 0.32403106 0.30590869 0.38184375 0.28434074 -198.2941 0 1422600 -198.2941 -198.2941 0.2004335 0.32803104 0.32129648 -0.048027021 -198.2941 0 1422700 -198.2941 -198.2941 0.2416256 0.39665943 0.40371077 -0.075493418 -198.2941 0 1422800 -198.2941 -198.2941 0.23636474 0.21932063 0.22077299 0.26900061 -198.2941 0 1422900 -198.2941 -198.2941 -0.088956902 0.085907131 0.082220135 -0.43499797 -198.2941 0 1423000 -198.2941 -198.2941 0.0044538318 0.0043967978 0.0044088105 0.004555887 -198.2941 0 1423100 -198.2941 -198.2941 0.0099657356 -0.0032639194 -0.002463755 0.035624881 -198.2941 0 1423200 -198.2941 -198.2941 0.00024089184 6.2982143e-05 -0.00017787153 0.00083756491 -198.2941 0 1423300 -198.2941 -198.2941 -0.0015077968 -0.0012013019 0.0022862562 -0.0056083447 -198.2941 0 1423400 -198.2941 -198.2941 0.00010126091 8.0899714e-05 -1.8806722e-05 0.00024168973 -198.2941 0 1423439 -198.2941 -198.2941 -1.8200361e-06 -1.8250526e-06 -1.8075121e-06 -1.8275436e-06 -198.2941 0 Loop time of 25.8723 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.293950883 -198.294098943 -198.294098943 Force two-norm initial, final = 0.333499 3.50441e-08 Force max component initial, final = 0.249254 7.44317e-09 Final line search alpha, max atom move = 0.5 3.72159e-09 Iterations, force evaluations = 1064 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.145 | 24.145 | 24.145 | 0.0 | 93.32 Neigh | 0.21004 | 0.21004 | 0.21004 | 0.0 | 0.81 Comm | 0.36938 | 0.36938 | 0.36938 | 0.0 | 1.43 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.00 Modify | 0.03481 | 0.03481 | 0.03481 | 0.0 | 0.13 Other | | 1.113 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1423439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423439 -198.26765 -198.26765 8.3756488 39.830801 -58.868923 44.165069 -198.26765 0 1423500 -198.26806 -198.26806 3.22078 3.4040138 3.5268121 2.731514 -198.26806 0 1423600 -198.26807 -198.26807 0.12995155 0.0057121901 -0.12732565 0.5114681 -198.26807 0 1423700 -198.26808 -198.26808 -0.042892427 -0.088042767 -0.2575873 0.21695278 -198.26808 0 1423800 -198.26808 -198.26808 0.09071411 0.27531958 -0.027093261 0.023916014 -198.26808 0 1423900 -198.26808 -198.26808 -0.027995737 0.0016378156 -0.029862007 -0.05576302 -198.26808 0 1424000 -198.26808 -198.26808 -0.010067162 -0.049613433 0.041917421 -0.022505475 -198.26808 0 1424100 -198.26808 -198.26808 -0.0034708065 -0.0098983738 -0.0043100426 0.0037959971 -198.26808 0 1424200 -198.26808 -198.26808 -0.00034701674 0.0013211551 -0.0025755938 0.00021338844 -198.26808 0 1424300 -198.26808 -198.26808 0.00053901951 0.00083463089 0.0015684382 -0.00078601056 -198.26808 0 1424400 -198.26808 -198.26808 -0.00043054894 -0.00075069041 -0.00017025788 -0.00037069855 -198.26808 0 1424434 -198.26808 -198.26808 -0.00031749817 -0.00042517182 -7.9314385e-05 -0.00044800829 -198.26808 0 Loop time of 24.7154 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.267653892 -198.268079005 -198.268079005 Force two-norm initial, final = 0.342967 2.62281e-06 Force max component initial, final = 0.239782 1.82467e-06 Final line search alpha, max atom move = 1 1.82467e-06 Iterations, force evaluations = 995 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.871 | 22.871 | 22.871 | 0.0 | 92.54 Neigh | 0.52604 | 0.52604 | 0.52604 | 0.0 | 2.13 Comm | 0.37521 | 0.37521 | 0.37521 | 0.0 | 1.52 Output | 0.012707 | 0.012707 | 0.012707 | 0.0 | 0.05 Modify | 0.014477 | 0.014477 | 0.014477 | 0.0 | 0.06 Other | | 0.9164 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 102 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424434 -198.22552 -198.22552 12.323854 22.445881 -55.132605 69.658288 -198.22552 0 1424500 -198.22638 -198.22638 -2.4553667 1.0649651 -4.1869905 -4.2440747 -198.22638 0 1424600 -198.22643 -198.22643 0.10051367 1.2139833 -0.035809111 -0.87663321 -198.22643 0 1424700 -198.22644 -198.22644 -0.5012985 -0.51906592 -1.1503032 0.1654736 -198.22644 0 1424800 -198.22644 -198.22644 0.031036621 -0.0034186856 0.13027373 -0.033745181 -198.22644 0 1424900 -198.22644 -198.22644 -0.029468761 -0.03396442 -0.021379663 -0.033062202 -198.22644 0 1425000 -198.22644 -198.22644 0.018978873 0.032486343 -0.0019306064 0.026380882 -198.22644 0 1425100 -198.22644 -198.22644 -0.00042312937 -0.0070890518 0.005111913 0.00070775072 -198.22644 0 1425200 -198.22644 -198.22644 2.4164669e-05 2.6924794e-05 7.5511615e-05 -2.9942402e-05 -198.22644 0 1425290 -198.22644 -198.22644 2.1212529e-05 5.6493296e-05 -7.864463e-06 1.5008754e-05 -198.22644 0 Loop time of 21.7955 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.225517125 -198.226436358 -198.226436358 Force two-norm initial, final = 0.378225 2.45746e-07 Force max component initial, final = 0.283778 2.30142e-07 Final line search alpha, max atom move = 1 2.30142e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.599 | 19.599 | 19.599 | 0.0 | 89.92 Neigh | 0.82381 | 0.82381 | 0.82381 | 0.0 | 3.78 Comm | 0.35722 | 0.35722 | 0.35722 | 0.0 | 1.64 Output | 0.0003562 | 0.0003562 | 0.0003562 | 0.0 | 0.00 Modify | 0.018102 | 0.018102 | 0.018102 | 0.0 | 0.08 Other | | 0.9971 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1425290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425290 -198.16867 -198.16867 20.397634 6.8809455 -49.396947 103.7089 -198.16867 0 1425300 -198.16977 -198.16977 -0.40812396 5.6224606 -35.1895 28.342668 -198.16977 0 1425400 -198.17032 -198.17032 -0.15535484 0.24521484 0.39161117 -1.1028905 -198.17032 0 1425500 -198.17035 -198.17035 0.56247446 2.2108631 -0.36349613 -0.15994358 -198.17035 0 1425600 -198.17035 -198.17035 0.23211799 0.37761194 0.30642589 0.012316124 -198.17035 0 1425700 -198.17036 -198.17036 0.30959263 0.21663097 0.19196897 0.52017795 -198.17036 0 1425800 -198.17036 -198.17036 0.93276077 0.6830339 1.4606318 0.65461664 -198.17036 0 1425900 -198.17036 -198.17036 -0.0031190217 0.013669145 -0.00042297197 -0.022603238 -198.17036 0 1426000 -198.17036 -198.17036 -0.0024302468 -0.0020364441 -0.0041303456 -0.0011239506 -198.17036 0 1426100 -198.17036 -198.17036 0.0011189881 0.0019813472 -0.0018152902 0.0031909073 -198.17036 0 1426200 -198.17036 -198.17036 -0.0046554818 0.00409349 -0.0026770941 -0.015382841 -198.17036 0 1426268 -198.17036 -198.17036 0.0010443265 0.00016503942 3.8942492e-06 0.0029640458 -198.17036 0 Loop time of 24.9528 on 1 procs for 978 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168666062 -198.170355682 -198.170355682 Force two-norm initial, final = 0.476178 1.52675e-05 Force max component initial, final = 0.422539 1.20736e-05 Final line search alpha, max atom move = 1 1.20736e-05 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.446 | 22.446 | 22.446 | 0.0 | 89.96 Neigh | 1.139 | 1.139 | 1.139 | 0.0 | 4.56 Comm | 0.42571 | 0.42571 | 0.42571 | 0.0 | 1.71 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.0020623 | 0.0020623 | 0.0020623 | 0.0 | 0.01 Other | | 0.9392 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 162 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 : 1426268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426268 -198.1001 -198.1001 23.610155 -11.597965 -43.121279 125.54971 -198.1001 0 1426300 -198.10227 -198.10227 -12.129207 -33.100219 -5.797299 2.5098975 -198.10227 0 1426400 -198.1025 -198.1025 0.57396981 0.62237741 0.64976007 0.44977193 -198.1025 0 1426500 -198.10252 -198.10252 1.2177127 0.9598547 1.0945369 1.5987465 -198.10252 0 1426600 -198.10252 -198.10252 -0.20678898 -0.34364746 -0.42239475 0.14567526 -198.10252 0 1426700 -198.10252 -198.10252 0.090003165 0.16628074 0.14337065 -0.039641902 -198.10252 0 1426800 -198.10252 -198.10252 -0.2594069 -0.13266568 -0.12178437 -0.52377066 -198.10252 0 1426900 -198.10252 -198.10252 -0.028763818 -0.086440967 -0.089433671 0.089583184 -198.10252 0 1427000 -198.10252 -198.10252 0.0090405314 0.013304022 0.0022190179 0.011598554 -198.10252 0 1427100 -198.10252 -198.10252 -0.043095925 -0.092582712 -0.0386043 0.0018992359 -198.10252 0 1427200 -198.10252 -198.10252 -0.0019139032 -0.0085420311 0.030030521 -0.027230199 -198.10252 0 1427300 -198.10252 -198.10252 -0.0055607276 0.0069788993 0.0076806022 -0.031341684 -198.10252 0 1427400 -198.10252 -198.10252 3.0574229e-06 1.8740651e-05 1.5901312e-05 -2.5469695e-05 -198.10252 0 1427429 -198.10252 -198.10252 1.2296123e-08 5.8993593e-08 2.4497204e-08 -4.6602428e-08 -198.10252 0 Loop time of 29.2378 on 1 procs for 1161 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.100102756 -198.102524643 -198.102524643 Force two-norm initial, final = 0.552384 1.36531e-08 Force max component initial, final = 0.511615 3.33694e-09 Final line search alpha, max atom move = 0.5 1.66847e-09 Iterations, force evaluations = 1161 2321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.588 | 26.588 | 26.588 | 0.0 | 90.94 Neigh | 0.97662 | 0.97662 | 0.97662 | 0.0 | 3.34 Comm | 0.54423 | 0.54423 | 0.54423 | 0.0 | 1.86 Output | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.00 Modify | 0.014718 | 0.014718 | 0.014718 | 0.0 | 0.05 Other | | 1.114 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 158 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 : 1427429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427429 -198.02359 -198.02359 27.665085 -26.325411 -36.530648 145.85131 -198.02359 0 1427500 -198.02653 -198.02653 -0.08479108 6.997931 1.0147338 -8.267038 -198.02653 0 1427600 -198.02664 -198.02664 0.25246157 -0.01309387 0.070406552 0.70007202 -198.02664 0 1427700 -198.02665 -198.02665 0.54966672 1.3592146 0.60391046 -0.31412492 -198.02665 0 1427800 -198.02666 -198.02666 0.031853045 -0.070268242 0.099853584 0.065973792 -198.02666 0 1427900 -198.02666 -198.02666 0.0021940649 -0.034909472 -0.036386348 0.077878014 -198.02666 0 1428000 -198.02666 -198.02666 -0.11750627 -0.21990201 -0.2057627 0.073145895 -198.02666 0 1428100 -198.02666 -198.02666 -0.088690387 0.048147091 -0.050819465 -0.26339879 -198.02666 0 1428200 -198.02666 -198.02666 -0.1170144 -0.075129564 -0.020191714 -0.25572192 -198.02666 0 1428300 -198.02666 -198.02666 -0.095465909 -0.040300925 -0.064484725 -0.18161208 -198.02666 0 1428400 -198.02666 -198.02666 -0.12901471 -0.084581194 -0.050324659 -0.25213829 -198.02666 0 1428500 -198.02666 -198.02666 -0.020762678 -0.037013084 -0.039930581 0.014655629 -198.02666 0 1428600 -198.02666 -198.02666 0.090314466 0.18223828 0.065640319 0.023064795 -198.02666 0 1428700 -198.02666 -198.02666 -0.22496469 -0.26595071 -0.1769498 -0.23199357 -198.02666 0 1428800 -198.02666 -198.02666 0.10477642 0.080821225 0.025796608 0.20771144 -198.02666 0 1428900 -198.02666 -198.02666 0.11148156 0.054869998 0.049025517 0.23054915 -198.02666 0 1429000 -198.02666 -198.02666 0.0961198 0.051569846 0.052551964 0.18423759 -198.02666 0 1429100 -198.02666 -198.02666 0.081878071 0.050775228 0.047732323 0.14712666 -198.02666 0 1429200 -198.02666 -198.02666 0.0019721142 0.0017572861 0.0017433713 0.002415685 -198.02666 0 1429300 -198.02666 -198.02666 -0.011333451 -0.017664519 -0.018796035 0.0024602015 -198.02666 0 1429400 -198.02666 -198.02666 0.023056773 0.0044031805 0.041507659 0.023259479 -198.02666 0 1429500 -198.02666 -198.02666 0.0017723212 0.0025543475 0.00083158217 0.001931034 -198.02666 0 1429600 -198.02666 -198.02666 0.0015168168 0.00075895759 0.0017818099 0.0020096829 -198.02666 0 1429700 -198.02666 -198.02666 0.00016259098 0.00036076197 0.00012756765 -5.5669178e-07 -198.02666 0 1429800 -198.02666 -198.02666 1.9424993e-06 -6.3650779e-06 1.7280699e-05 -5.0881228e-06 -198.02666 0 1429900 -198.02666 -198.02666 9.7223547e-09 -7.2999187e-08 -4.6612704e-08 1.4877896e-07 -198.02666 0 1429982 -198.02666 -198.02666 -4.7115781e-09 7.1037472e-09 1.1679193e-08 -3.2917674e-08 -198.02666 0 Loop time of 63.7162 on 1 procs for 2553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.023589534 -198.026657135 -198.026657135 Force two-norm initial, final = 0.632614 1.51206e-10 Force max component initial, final = 0.594469 1.34126e-10 Final line search alpha, max atom move = 1 1.34126e-10 Iterations, force evaluations = 2553 5105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.909 | 58.909 | 58.909 | 0.0 | 92.46 Neigh | 1.1125 | 1.1125 | 1.1125 | 0.0 | 1.75 Comm | 1.1216 | 1.1216 | 1.1216 | 0.0 | 1.76 Output | 0.017479 | 0.017479 | 0.017479 | 0.0 | 0.03 Modify | 0.0055883 | 0.0055883 | 0.0055883 | 0.0 | 0.01 Other | | 2.55 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 208 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1429982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429982 -197.94338 -197.94338 29.053744 -37.485493 -30.147277 154.794 -197.94338 0 1430000 -197.94625 -197.94625 -24.902402 -22.88966 -7.831799 -43.985747 -197.94625 0 1430100 -197.94664 -197.94664 -4.8647125 -7.1649235 -3.0145672 -4.4146467 -197.94664 0 1430200 -197.94673 -197.94673 0.052482143 0.65264763 -0.25754291 -0.2376583 -197.94673 0 1430300 -197.94676 -197.94676 -0.11220332 -0.18605907 0.53104293 -0.68159383 -197.94676 0 1430400 -197.94676 -197.94676 0.13376348 0.20020082 0.16803784 0.033051779 -197.94676 0 1430500 -197.94676 -197.94676 0.3017276 0.47100132 0.50714546 -0.072963997 -197.94676 0 1430600 -197.94676 -197.94676 0.20526171 0.35566288 0.34524497 -0.085122713 -197.94676 0 1430700 -197.94676 -197.94676 0.030455454 0.013767128 0.014146488 0.063452745 -197.94676 0 1430800 -197.94676 -197.94676 -0.0633965 -0.026965772 -0.013329369 -0.14989436 -197.94676 0 1430900 -197.94676 -197.94676 0.041221046 -0.00029479626 -0.006841415 0.13079935 -197.94676 0 1431000 -197.94676 -197.94676 -0.039065869 -0.037928508 -0.044947287 -0.034321811 -197.94676 0 1431100 -197.94676 -197.94676 0.0088341479 0.022954529 0.019538809 -0.015990894 -197.94676 0 1431200 -197.94676 -197.94676 -0.02861125 -0.015689831 -0.0047436901 -0.06540023 -197.94676 0 1431300 -197.94676 -197.94676 -6.5130536e-05 0.0005868439 0.0003556354 -0.0011378709 -197.94676 0 1431343 -197.94676 -197.94676 -0.0008681377 -0.0055429901 0.0010437626 0.0018948144 -197.94676 0 Loop time of 35.7969 on 1 procs for 1361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.9433785 -197.946764957 -197.946764957 Force two-norm initial, final = 0.671895 2.52135e-05 Force max component initial, final = 0.631034 2.26075e-05 Final line search alpha, max atom move = 1 2.26075e-05 Iterations, force evaluations = 1361 2722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.339 | 31.339 | 31.339 | 0.0 | 87.55 Neigh | 2.5723 | 2.5723 | 2.5723 | 0.0 | 7.19 Comm | 0.57689 | 0.57689 | 0.57689 | 0.0 | 1.61 Output | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.00 Modify | 0.01525 | 0.01525 | 0.01525 | 0.0 | 0.04 Other | | 1.293 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 352 Dangerous builds = 263 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1431343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431343 -197.86322 -197.86322 27.351574 -49.651592 -24.553268 156.25958 -197.86322 0 1431400 -197.86632 -197.86632 2.6611636 1.0105763 6.5226055 0.45030882 -197.86632 0 1431500 -197.86656 -197.86656 -1.8991093 -2.3956938 0.33202618 -3.6336602 -197.86656 0 1431600 -197.86659 -197.86659 0.26991415 0.24729397 0.46385461 0.098593879 -197.86659 0 1431700 -197.86659 -197.86659 -0.64719322 -0.59814297 -0.17620662 -1.1672301 -197.86659 0 1431800 -197.86659 -197.86659 0.20594079 0.35062634 0.35149314 -0.084297097 -197.86659 0 1431900 -197.86659 -197.86659 0.10588879 0.21758108 0.2032331 -0.10314781 -197.86659 0 1432000 -197.86659 -197.86659 0.08580713 0.22396724 0.24607145 -0.21261729 -197.86659 0 1432100 -197.86659 -197.86659 0.0090209754 -0.0029476679 -0.031027771 0.061038365 -197.86659 0 1432200 -197.86659 -197.86659 0.020536037 0.058788146 0.00042146834 0.0023984981 -197.86659 0 1432300 -197.86659 -197.86659 -0.20742506 -0.36319525 -0.24414702 -0.014932928 -197.86659 0 1432400 -197.86659 -197.86659 0.045673619 0.018649304 0.025893792 0.092477762 -197.86659 0 1432500 -197.86659 -197.86659 0.00094579664 0.0022373553 -0.0030437439 0.0036437785 -197.86659 0 1432600 -197.86659 -197.86659 3.7880295e-05 4.2154712e-05 3.2721513e-05 3.8764659e-05 -197.86659 0 1432700 -197.86659 -197.86659 3.3718588e-09 2.0978378e-08 -9.7249911e-09 -1.1378106e-09 -197.86659 0 1432738 -197.86659 -197.86659 2.8616997e-09 -1.8387979e-10 -8.4765296e-09 1.7245508e-08 -197.86659 0 Loop time of 35.429 on 1 procs for 1395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.863222806 -197.866594204 -197.866594204 Force two-norm initial, final = 0.686988 8.65546e-11 Force max component initial, final = 0.637129 7.02984e-11 Final line search alpha, max atom move = 1 7.02984e-11 Iterations, force evaluations = 1395 2789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.85 | 31.85 | 31.85 | 0.0 | 89.90 Neigh | 1.3238 | 1.3238 | 1.3238 | 0.0 | 3.74 Comm | 0.65675 | 0.65675 | 0.65675 | 0.0 | 1.85 Output | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.00 Modify | 0.0030267 | 0.0030267 | 0.0030267 | 0.0 | 0.01 Other | | 1.594 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 200 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432738 -197.78636 -197.78636 26.722597 -52.694658 -19.429523 152.29197 -197.78636 0 1432800 -197.78926 -197.78926 -1.4943516 17.413579 -8.043813 -13.85282 -197.78926 0 1432900 -197.78942 -197.78942 2.7777845 4.4859466 2.7228053 1.1246017 -197.78942 0 1433000 -197.78947 -197.78947 0.24271707 0.93345202 0.64536087 -0.85066168 -197.78947 0 1433100 -197.78947 -197.78947 -0.74447956 -0.90257982 -0.23657995 -1.0942789 -197.78947 0 1433200 -197.78947 -197.78947 0.23367302 0.41566698 0.13505506 0.150297 -197.78947 0 1433300 -197.78947 -197.78947 -0.023093414 -0.03638002 -0.038788584 0.0058883604 -197.78947 0 1433400 -197.78947 -197.78947 -0.10817769 -0.098235176 -0.035548658 -0.19074923 -197.78947 0 1433500 -197.78947 -197.78947 0.011233117 0.012767892 0.017841925 0.0030895342 -197.78947 0 1433600 -197.78947 -197.78947 -0.010437895 -0.0068667435 -0.026767839 0.0023208963 -197.78947 0 1433700 -197.78947 -197.78947 0.00043901378 0.00052669868 0.0004984909 0.00029185176 -197.78947 0 1433800 -197.78947 -197.78947 8.5057508e-07 4.0397663e-06 -1.448992e-06 -3.9048983e-08 -197.78947 0 1433900 -197.78947 -197.78947 -1.9166098e-08 -1.7818887e-08 -1.6604037e-08 -2.3075369e-08 -197.78947 0 1433991 -197.78947 -197.78947 -3.8791135e-10 -5.0825307e-10 -2.7906322e-10 -3.7641775e-10 -197.78947 0 Loop time of 33.282 on 1 procs for 1253 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.786363281 -197.789473624 -197.789473624 Force two-norm initial, final = 0.672507 6.2192e-12 Force max component initial, final = 0.621125 2.07404e-12 Final line search alpha, max atom move = 1 2.07404e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.238 | 29.238 | 29.238 | 0.0 | 87.85 Neigh | 2.2276 | 2.2276 | 2.2276 | 0.0 | 6.69 Comm | 0.46627 | 0.46627 | 0.46627 | 0.0 | 1.40 Output | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.00 Modify | 0.027087 | 0.027087 | 0.027087 | 0.0 | 0.08 Other | | 1.323 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 364 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1433991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433991 -197.71538 -197.71538 24.647395 -52.863383 -15.072052 141.87762 -197.71538 0 1434000 -197.71735 -197.71735 32.565425 62.037882 30.18246 5.4759335 -197.71735 0 1434100 -197.7179 -197.7179 1.9295897 -0.87903881 5.3158132 1.3519948 -197.7179 0 1434200 -197.71801 -197.71801 -3.9305541 -4.2830912 -5.2042658 -2.3043054 -197.71801 0 1434300 -197.71803 -197.71803 -0.22900707 -0.11067582 -0.16373298 -0.4126124 -197.71803 0 1434400 -197.71803 -197.71803 -0.095280862 0.016860687 -0.0074734723 -0.2952298 -197.71803 0 1434500 -197.71803 -197.71803 -0.24058995 -0.2623002 -0.23832326 -0.2211464 -197.71803 0 1434600 -197.71803 -197.71803 0.041126693 -0.011566036 -0.010865333 0.14581145 -197.71803 0 1434700 -197.71803 -197.71803 -0.0010924165 0.0026715677 -0.004644439 -0.0013043782 -197.71803 0 1434800 -197.71803 -197.71803 -0.030682276 -0.024961486 -0.037869836 -0.029215505 -197.71803 0 1434900 -197.71803 -197.71803 -0.0017515439 -0.0034483938 -0.015172277 0.013366039 -197.71803 0 1435000 -197.71803 -197.71803 0.00051495548 0.0017703537 -0.0047529061 0.0045274188 -197.71803 0 1435100 -197.71803 -197.71803 -2.9354378e-05 -4.0861597e-05 -4.1526269e-05 -5.6752691e-06 -197.71803 0 1435200 -197.71803 -197.71803 8.2860658e-08 -6.3952314e-06 2.3378351e-06 4.3059783e-06 -197.71803 0 1435300 -197.71803 -197.71803 3.7478854e-08 3.4184733e-08 4.2880081e-08 3.5371749e-08 -197.71803 0 1435400 -197.71803 -197.71803 -2.5260805e-10 -6.7145532e-10 -2.6549825e-10 1.7912943e-10 -197.71803 0 1435445 -197.71803 -197.71803 1.0379111e-10 4.2097878e-10 3.7011323e-11 -1.4661678e-10 -197.71803 0 Loop time of 37.7437 on 1 procs for 1454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.715379708 -197.718030879 -197.718030879 Force two-norm initial, final = 0.63035 3.04734e-12 Force max component initial, final = 0.578805 1.71831e-12 Final line search alpha, max atom move = 1 1.71831e-12 Iterations, force evaluations = 1454 2908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.788 | 33.788 | 33.788 | 0.0 | 89.52 Neigh | 1.927 | 1.927 | 1.927 | 0.0 | 5.11 Comm | 0.62309 | 0.62309 | 0.62309 | 0.0 | 1.65 Output | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.00 Modify | 0.0032587 | 0.0032587 | 0.0032587 | 0.0 | 0.01 Other | | 1.402 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 312 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435445 -197.71803 -197.71803 0.00011992487 -2.935554e-05 -0.00030757103 0.00069670116 -197.71803 0 1435500 -197.71803 -197.71803 -7.3873808e-08 -1.4061517e-07 -9.0558627e-09 -7.1950393e-08 -197.71803 0 1435600 -197.71803 -197.71803 7.3991868e-09 2.9243972e-09 9.6433643e-09 9.629799e-09 -197.71803 0 1435605 -197.71803 -197.71803 -1.5575473e-08 -1.5413116e-08 -1.3615984e-08 -1.769732e-08 -197.71803 0 Loop time of 3.96026 on 1 procs for 160 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.718030526 -197.718030526 -197.718030526 Force two-norm initial, final = 3.15508e-06 1.10872e-10 Force max component initial, final = 2.84302e-06 7.22172e-11 Final line search alpha, max atom move = 1 7.22172e-11 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8627 | 3.8627 | 3.8627 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024434 | 0.024434 | 0.024434 | 0.0 | 0.62 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.01 Other | | 0.07266 | | | 1.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1435605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435605 -197.65234 -197.65234 22.752186 -48.719639 -11.06936 128.04556 -197.65234 0 1435700 -197.6544 -197.6544 0.37319203 -2.4917298 3.8505605 -0.23925467 -197.6544 0 1435800 -197.65444 -197.65444 3.3082702 2.178408 2.6933602 5.0530423 -197.65444 0 1435900 -197.65445 -197.65445 -0.31670028 -0.24670898 -0.18692072 -0.51647113 -197.65445 0 1436000 -197.65445 -197.65445 0.023589632 0.022658519 0.02551134 0.022599037 -197.65445 0 1436100 -197.65445 -197.65445 0.022786814 0.040623331 0.023830147 0.0039069625 -197.65445 0 1436200 -197.65445 -197.65445 0.0041827806 0.017301249 0.02161775 -0.026370657 -197.65445 0 1436300 -197.65445 -197.65445 -0.012742558 -0.010727232 -0.025698191 -0.0018022505 -197.65445 0 1436400 -197.65445 -197.65445 -0.0024523199 -0.028357883 -0.007215676 0.028216599 -197.65445 0 1436500 -197.65445 -197.65445 0.013879739 0.016576022 -0.01267171 0.037734905 -197.65445 0 1436600 -197.65445 -197.65445 0.0020217357 -0.00084007639 -0.00091526088 0.0078205444 -197.65445 0 1436700 -197.65445 -197.65445 0.0076771638 0.0037858811 0.012912889 0.0063327211 -197.65445 0 1436800 -197.65445 -197.65445 0.010595127 0.010542608 0.0088902204 0.012352553 -197.65445 0 1436900 -197.65445 -197.65445 0.001275401 0.0038924091 -0.003929467 0.0038632609 -197.65445 0 1436959 -197.65445 -197.65445 -0.00027464258 -0.0012128391 -0.00024647313 0.00063538445 -197.65445 0 Loop time of 34.865 on 1 procs for 1354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.652344288 -197.65444601 -197.65444601 Force two-norm initial, final = 0.569332 9.82781e-06 Force max component initial, final = 0.522514 4.95151e-06 Final line search alpha, max atom move = 1 4.95151e-06 Iterations, force evaluations = 1354 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.269 | 31.269 | 31.269 | 0.0 | 89.69 Neigh | 1.6057 | 1.6057 | 1.6057 | 0.0 | 4.61 Comm | 0.5517 | 0.5517 | 0.5517 | 0.0 | 1.58 Output | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.00 Modify | 0.0193 | 0.0193 | 0.0193 | 0.0 | 0.06 Other | | 1.419 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 236 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436959 -197.59883 -197.59883 20.216576 -41.993278 -7.3901072 110.03311 -197.59883 0 1437000 -197.60021 -197.60021 4.786965 4.8733797 12.760761 -3.2732461 -197.60021 0 1437100 -197.60033 -197.60033 0.83798589 -2.3731633 0.20711272 4.6800083 -197.60033 0 1437200 -197.60035 -197.60035 1.1105685 0.30765931 0.76313752 2.2609087 -197.60035 0 1437300 -197.60035 -197.60035 -0.066082267 -0.82027893 0.12236352 0.4996686 -197.60035 0 1437400 -197.60035 -197.60035 0.26335116 0.11256534 0.23714968 0.44033847 -197.60035 0 1437500 -197.60035 -197.60035 0.10552148 -0.053008045 -0.037772005 0.40734449 -197.60035 0 1437600 -197.60035 -197.60035 -0.027799536 -0.020080895 -0.048644248 -0.014673465 -197.60035 0 1437700 -197.60035 -197.60035 0.0009744067 0.0018813833 0.0041147797 -0.0030729429 -197.60035 0 1437800 -197.60035 -197.60035 -0.015870598 -0.10269684 0.02717684 0.027908209 -197.60035 0 1437900 -197.60035 -197.60035 -0.002783147 -0.0013063832 -0.0029775361 -0.0040655218 -197.60035 0 1438000 -197.60035 -197.60035 0.00091228103 -9.5280476e-05 0.00054646898 0.0022856546 -197.60035 0 1438100 -197.60035 -197.60035 -7.8176961e-07 -1.6632816e-06 -9.2574832e-08 -5.8945244e-07 -197.60035 0 1438107 -197.60035 -197.60035 -1.3383996e-09 -3.6198071e-08 2.3776727e-08 8.4061449e-09 -197.60035 0 Loop time of 29.7289 on 1 procs for 1148 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.598828259 -197.600350674 -197.600350674 Force two-norm initial, final = 0.488773 1.07424e-09 Force max component initial, final = 0.449121 2.27374e-10 Final line search alpha, max atom move = 0.5 1.13687e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.851 | 26.851 | 26.851 | 0.0 | 90.32 Neigh | 1.4495 | 1.4495 | 1.4495 | 0.0 | 4.88 Comm | 0.45852 | 0.45852 | 0.45852 | 0.0 | 1.54 Output | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.00 Modify | 0.002439 | 0.002439 | 0.002439 | 0.0 | 0.01 Other | | 0.9668 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 253 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438107 -197.55601 -197.55601 15.383206 -35.666024 -6.0705225 87.886165 -197.55601 0 1438200 -197.55695 -197.55695 1.7647285 -1.156083 3.3011739 3.1490944 -197.55695 0 1438300 -197.55697 -197.55697 -1.8893711 -1.2234609 -0.45018505 -3.9944674 -197.55697 0 1438400 -197.55698 -197.55698 -0.58829605 -0.2307681 -0.288121 -1.245999 -197.55698 0 1438500 -197.55698 -197.55698 -0.13681959 0.061666326 -0.065198528 -0.40692657 -197.55698 0 1438600 -197.55698 -197.55698 -0.0042920758 0.0086842023 -0.018940116 -0.0026203135 -197.55698 0 1438700 -197.55698 -197.55698 0.024820825 -0.10809402 0.038019039 0.14453746 -197.55698 0 1438800 -197.55698 -197.55698 -0.00095967192 -0.0011263394 -0.0012280847 -0.00052459158 -197.55698 0 1438900 -197.55698 -197.55698 -6.8709905e-06 -4.4929504e-05 2.9847434e-05 -5.5309017e-06 -197.55698 0 1439000 -197.55698 -197.55698 -4.41142e-09 -1.1438077e-08 -2.4788874e-08 2.2992691e-08 -197.55698 0 1439100 -197.55698 -197.55698 -1.0646066e-09 1.5361721e-09 -1.8385541e-09 -2.8914378e-09 -197.55698 0 1439165 -197.55698 -197.55698 -4.2345588e-09 -7.2123428e-09 -4.6450048e-09 -8.4632878e-10 -197.55698 0 Loop time of 28.3679 on 1 procs for 1058 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.556014606 -197.556984185 -197.556984185 Force two-norm initial, final = 0.393645 3.62431e-11 Force max component initial, final = 0.358805 2.94546e-11 Final line search alpha, max atom move = 1 2.94546e-11 Iterations, force evaluations = 1058 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.802 | 24.802 | 24.802 | 0.0 | 87.43 Neigh | 2.2946 | 2.2946 | 2.2946 | 0.0 | 8.09 Comm | 0.41717 | 0.41717 | 0.41717 | 0.0 | 1.47 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.014506 | 0.014506 | 0.014506 | 0.0 | 0.05 Other | | 0.8393 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 348 Dangerous builds = 253 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439165 -197.52468 -197.52468 11.72322 -26.434232 -3.7098624 65.313755 -197.52468 0 1439200 -197.52514 -197.52514 0.17273888 1.6705255 -6.3322428 5.1799339 -197.52514 0 1439300 -197.52519 -197.52519 1.8840015 1.7490181 2.2815786 1.6214078 -197.52519 0 1439400 -197.5252 -197.5252 -1.2783993 -0.83206883 -1.1376274 -1.8655018 -197.5252 0 1439500 -197.52521 -197.52521 0.088942206 0.12992419 -0.20974161 0.34664404 -197.52521 0 1439600 -197.52521 -197.52521 0.0038233828 -0.036915496 0.0085675157 0.039818129 -197.52521 0 1439700 -197.52521 -197.52521 -0.0044808912 -0.0019234685 0.0016470238 -0.013166229 -197.52521 0 1439800 -197.52521 -197.52521 -0.010966981 -0.014819985 -0.0075090265 -0.010571931 -197.52521 0 1439900 -197.52521 -197.52521 -0.00019423714 -0.0028564924 -0.0022054596 0.0044792406 -197.52521 0 1439934 -197.52521 -197.52521 -4.4548368e-05 0.00019402026 -0.00033494152 7.2761532e-06 -197.52521 0 Loop time of 20.5181 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 = -197.524684296 -197.525209436 -197.525209436 Force two-norm initial, final = 0.292165 1.58509e-06 Force max component initial, final = 0.266697 1.3678e-06 Final line search alpha, max atom move = 1 1.3678e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.724 | 17.724 | 17.724 | 0.0 | 86.38 Neigh | 1.5763 | 1.5763 | 1.5763 | 0.0 | 7.68 Comm | 0.37669 | 0.37669 | 0.37669 | 0.0 | 1.84 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 0.01 Other | | 0.8387 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 250 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439934 -197.50538 -197.50538 7.3408119 -16.200025 -1.7351453 39.957606 -197.50538 0 1440000 -197.50557 -197.50557 -3.0024981 -3.4791592 -1.3260632 -4.2022718 -197.50557 0 1440100 -197.50558 -197.50558 0.67656037 1.0687069 0.66129251 0.29968166 -197.50558 0 1440200 -197.50558 -197.50558 0.15620758 -0.093314516 -0.083624402 0.64556167 -197.50558 0 1440300 -197.50558 -197.50558 9.4215945e-05 -0.052471701 0.0080123001 0.044742049 -197.50558 0 1440400 -197.50558 -197.50558 -0.049589585 0.067338873 -0.031191738 -0.18491589 -197.50558 0 1440500 -197.50558 -197.50558 0.023608186 0.18286135 0.01001661 -0.12205341 -197.50558 0 1440600 -197.50558 -197.50558 -0.00032680428 0.0016261687 -0.00061866338 -0.0019879182 -197.50558 0 1440700 -197.50558 -197.50558 0.0060530545 0.0060328395 0.0060701341 0.0060561898 -197.50558 0 1440800 -197.50558 -197.50558 -0.0012758176 0.00064249013 -0.0030600039 -0.0014099391 -197.50558 0 1440900 -197.50558 -197.50558 -0.00020828998 0.00023515029 -0.00071134609 -0.00014867414 -197.50558 0 1440925 -197.50558 -197.50558 -0.00012564265 -0.00071081404 0.0019865963 -0.0016527102 -197.50558 0 Loop time of 24.9805 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.505377913 -197.505584384 -197.505584384 Force two-norm initial, final = 0.178786 1.14694e-05 Force max component initial, final = 0.163181 8.11345e-06 Final line search alpha, max atom move = 1 8.11345e-06 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.939 | 22.939 | 22.939 | 0.0 | 91.83 Neigh | 0.55013 | 0.55013 | 0.55013 | 0.0 | 2.20 Comm | 0.38393 | 0.38393 | 0.38393 | 0.0 | 1.54 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.00 Modify | 0.026524 | 0.026524 | 0.026524 | 0.0 | 0.11 Other | | 1.08 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 1440925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440925 -197.49847 -197.49847 3.2920818 -6.9985054 0.2894627 16.585288 -197.49847 0 1441000 -197.4985 -197.4985 0.12671146 0.52202546 0.18114642 -0.32303751 -197.4985 0 1441100 -197.4985 -197.4985 -0.16063795 -0.22225576 -0.19964423 -0.060013866 -197.4985 0 1441200 -197.4985 -197.4985 0.11074419 0.32308036 0.32384212 -0.31468992 -197.4985 0 1441300 -197.49851 -197.49851 0.060984489 0.088212422 0.046808414 0.047932631 -197.49851 0 1441400 -197.49851 -197.49851 0.0033199512 -0.074902344 -0.061680392 0.14654259 -197.49851 0 1441500 -197.49851 -197.49851 -0.03225874 -0.020286769 -0.012643102 -0.063846349 -197.49851 0 1441600 -197.49851 -197.49851 0.0084918729 0.00042690947 0.019512519 0.00553619 -197.49851 0 1441700 -197.49851 -197.49851 0.0037292488 0.0036287821 0.004036241 0.0035227234 -197.49851 0 1441800 -197.49851 -197.49851 8.6621217e-08 6.8208717e-07 -4.4707541e-07 2.4851889e-08 -197.49851 0 1441900 -197.49851 -197.49851 -1.6975835e-08 -2.4972981e-08 -6.0035204e-09 -1.9951003e-08 -197.49851 0 1442000 -197.49851 -197.49851 -3.1098645e-10 1.0858539e-10 -4.9537099e-10 -5.4617376e-10 -197.49851 0 1442100 -197.49851 -197.49851 -2.9849855e-11 8.2931082e-11 3.084534e-10 -4.8093405e-10 -197.49851 0 1442101 -197.49851 -197.49851 4.1337422e-10 -3.6226967e-10 9.9024558e-10 6.1214675e-10 -197.49851 0 Loop time of 28.8537 on 1 procs for 1176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.498470538 -197.498505075 -197.498505075 Force two-norm initial, final = 0.0745134 5.1426e-12 Force max component initial, final = 0.0677379 4.04446e-12 Final line search alpha, max atom move = 1 4.04446e-12 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.182 | 27.182 | 27.182 | 0.0 | 94.20 Neigh | 0.28516 | 0.28516 | 0.28516 | 0.0 | 0.99 Comm | 0.32101 | 0.32101 | 0.32101 | 0.0 | 1.11 Output | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.00 Modify | 0.002574 | 0.002574 | 0.002574 | 0.0 | 0.01 Other | | 1.063 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1442101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442101 -197.50398 -197.50398 -1.7073775 4.7148587 1.8804522 -11.717444 -197.50398 0 1442200 -197.504 -197.504 0.27095841 0.15239409 0.33285655 0.32762458 -197.504 0 1442300 -197.504 -197.504 -0.19759618 -0.059950895 -0.14749139 -0.38534626 -197.504 0 1442400 -197.504 -197.504 -0.0097528117 -0.0010931482 0.020782757 -0.048948044 -197.504 0 1442500 -197.504 -197.504 -0.016666732 0.0016774995 -0.011578668 -0.040099026 -197.504 0 1442600 -197.504 -197.504 0.0032134027 -0.015022446 -0.031451463 0.056114117 -197.504 0 1442700 -197.504 -197.504 0.00010876588 0.0021871643 0.00091702122 -0.0027778879 -197.504 0 1442714 -197.504 -197.504 0.0078481892 0.010424497 0.012195898 0.00092417286 -197.504 0 Loop time of 14.9998 on 1 procs for 613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.503976811 -197.503997923 -197.503997923 Force two-norm initial, final = 0.0530433 6.57328e-05 Force max component initial, final = 0.0478583 4.98114e-05 Final line search alpha, max atom move = 1 4.98114e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.03 | 14.03 | 14.03 | 0.0 | 93.53 Neigh | 0.18793 | 0.18793 | 0.18793 | 0.0 | 1.25 Comm | 0.22023 | 0.22023 | 0.22023 | 0.0 | 1.47 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.01 Other | | 0.5603 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1442714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442714 -197.52182 -197.52182 -5.0959564 15.548607 3.7487458 -34.585222 -197.52182 0 1442800 -197.52197 -197.52197 0.22487627 1.1995888 0.021741526 -0.54670155 -197.52197 0 1442900 -197.52198 -197.52198 0.21837519 0.24262667 0.11005411 0.30244478 -197.52198 0 1443000 -197.52198 -197.52198 0.047265367 0.02851753 0.033001306 0.080277266 -197.52198 0 1443100 -197.52198 -197.52198 -0.039107981 -0.070688176 -0.047386871 0.00075110481 -197.52198 0 1443200 -197.52198 -197.52198 -0.011464109 -0.023110083 -0.030492374 0.019210129 -197.52198 0 1443300 -197.52198 -197.52198 0.0017332372 0.018332749 0.0053384057 -0.018471443 -197.52198 0 1443400 -197.52198 -197.52198 0.012040491 0.015164948 0.012771431 0.0081850947 -197.52198 0 1443500 -197.52198 -197.52198 -0.0029446622 0.015883782 -0.01864029 -0.0060774782 -197.52198 0 1443600 -197.52198 -197.52198 0.0039401019 0.0028235349 0.009352345 -0.00035557431 -197.52198 0 1443700 -197.52198 -197.52198 0.0022176134 -0.0014088158 0.00010714987 0.007954506 -197.52198 0 1443800 -197.52198 -197.52198 -0.00022029555 -0.00023101615 -0.00019123994 -0.00023863055 -197.52198 0 1443900 -197.52198 -197.52198 3.7414482e-05 3.367397e-05 9.5231351e-05 -1.6661875e-05 -197.52198 0 1444000 -197.52198 -197.52198 5.3959554e-06 8.977629e-06 -1.3295406e-06 8.5397779e-06 -197.52198 0 1444100 -197.52198 -197.52198 1.757583e-06 1.6392968e-07 3.0902647e-06 2.0185547e-06 -197.52198 0 1444183 -197.52198 -197.52198 1.7956985e-07 7.9768228e-08 6.7806479e-07 -2.1912348e-07 -197.52198 0 Loop time of 36.6891 on 1 procs for 1469 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.521816377 -197.521980536 -197.521980536 Force two-norm initial, final = 0.157964 2.93823e-09 Force max component initial, final = 0.141255 2.76927e-09 Final line search alpha, max atom move = 1 2.76927e-09 Iterations, force evaluations = 1469 2937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.034 | 34.034 | 34.034 | 0.0 | 92.76 Neigh | 0.63766 | 0.63766 | 0.63766 | 0.0 | 1.74 Comm | 0.58748 | 0.58748 | 0.58748 | 0.0 | 1.60 Output | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.00 Modify | 0.0033004 | 0.0033004 | 0.0033004 | 0.0 | 0.01 Other | | 1.426 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 96 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 : 1444183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444183 -197.55156 -197.55156 -10.227411 24.269574 4.2443376 -59.196144 -197.55156 0 1444200 -197.55192 -197.55192 -4.3133678 -10.441559 -4.1978887 1.6993442 -197.55192 0 1444300 -197.552 -197.552 0.65180713 0.031640341 0.1686829 1.7550981 -197.552 0 1444400 -197.55202 -197.55202 0.37378473 0.64608779 0.61254901 -0.13728262 -197.55202 0 1444500 -197.55203 -197.55203 0.155912 -0.26978405 0.11812601 0.61939404 -197.55203 0 1444600 -197.55203 -197.55203 0.21176546 -0.0045470247 -0.031403382 0.67124679 -197.55203 0 1444700 -197.55203 -197.55203 0.072799862 0.070774908 0.039004052 0.10862062 -197.55203 0 1444800 -197.55203 -197.55203 0.0018586733 0.014539425 0.010708448 -0.019671854 -197.55203 0 1444900 -197.55203 -197.55203 4.4734696e-05 -0.0026329843 0.00030362292 0.0024635655 -197.55203 0 1445000 -197.55203 -197.55203 -0.00012332424 0.0005384223 -0.00082996262 -7.8432394e-05 -197.55203 0 1445100 -197.55203 -197.55203 -9.1858156e-07 -1.361609e-06 -9.7676049e-07 -4.173752e-07 -197.55203 0 1445200 -197.55203 -197.55203 -1.0353615e-12 2.6873879e-09 -2.8141173e-10 -2.4090822e-09 -197.55203 0 1445300 -197.55203 -197.55203 1.8537281e-10 8.9382816e-11 -3.2174236e-10 7.8847796e-10 -197.55203 0 1445372 -197.55203 -197.55203 1.1078347e-10 5.5062843e-10 -4.9691132e-10 2.7863331e-10 -197.55203 0 Loop time of 31.0425 on 1 procs for 1189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.551561602 -197.552027577 -197.552027577 Force two-norm initial, final = 0.265648 3.66126e-12 Force max component initial, final = 0.241757 2.24826e-12 Final line search alpha, max atom move = 1 2.24826e-12 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.308 | 27.308 | 27.308 | 0.0 | 87.97 Neigh | 1.7408 | 1.7408 | 1.7408 | 0.0 | 5.61 Comm | 0.63692 | 0.63692 | 0.63692 | 0.0 | 2.05 Output | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.00 Modify | 0.0028951 | 0.0028951 | 0.0028951 | 0.0 | 0.01 Other | | 1.353 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 266 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445372 -197.59286 -197.59286 -13.921342 32.049601 7.1073158 -80.920942 -197.59286 0 1445400 -197.59361 -197.59361 0.99018472 9.8962905 -0.3255357 -6.6002006 -197.59361 0 1445500 -197.59372 -197.59372 -0.024214561 2.5283526 0.050994834 -2.6519912 -197.59372 0 1445600 -197.59373 -197.59373 1.409908 1.5625719 0.70035103 1.966801 -197.59373 0 1445700 -197.59374 -197.59374 -0.044809793 -0.088734664 -0.072645925 0.02695121 -197.59374 0 1445800 -197.59374 -197.59374 0.090319268 -0.0419968 -0.037033986 0.34998859 -197.59374 0 1445900 -197.59374 -197.59374 0.2424051 0.24211667 0.24512346 0.23997516 -197.59374 0 1446000 -197.59374 -197.59374 -0.01254859 -0.006041506 -0.0062298432 -0.025374422 -197.59374 0 1446100 -197.59374 -197.59374 -0.040875502 -0.068347732 -0.063308355 0.0090295816 -197.59374 0 1446200 -197.59374 -197.59374 -0.001962256 0.00095136959 3.7502429e-05 -0.00687564 -197.59374 0 1446300 -197.59374 -197.59374 0.00070527868 0.00073223883 0.00079889173 0.00058470546 -197.59374 0 1446400 -197.59374 -197.59374 -2.4400142e-05 -8.8134151e-05 -9.0344299e-05 0.00010527802 -197.59374 0 1446500 -197.59374 -197.59374 -2.4132807e-06 -2.2173896e-06 -3.005403e-06 -2.0170494e-06 -197.59374 0 1446600 -197.59374 -197.59374 1.0622149e-08 8.2626634e-09 -1.2549586e-08 3.615337e-08 -197.59374 0 1446626 -197.59374 -197.59374 3.3023027e-10 -1.0001776e-09 9.9416692e-10 9.9670147e-10 -197.59374 0 Loop time of 32.3047 on 1 procs for 1254 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.592859173 -197.593738006 -197.593738006 Force two-norm initial, final = 0.361831 8.98039e-12 Force max component initial, final = 0.330439 4.08295e-12 Final line search alpha, max atom move = 1 4.08295e-12 Iterations, force evaluations = 1254 2507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.102 | 29.102 | 29.102 | 0.0 | 90.09 Neigh | 1.6266 | 1.6266 | 1.6266 | 0.0 | 5.04 Comm | 0.32814 | 0.32814 | 0.32814 | 0.0 | 1.02 Output | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.00 Modify | 0.018915 | 0.018915 | 0.018915 | 0.0 | 0.06 Other | | 1.228 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 252 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1446626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446626 -197.64501 -197.64501 -17.819989 39.658872 8.1852109 -101.30405 -197.64501 0 1446700 -197.64631 -197.64631 -5.6064006 -7.6925903 -2.9182052 -6.2084064 -197.64631 0 1446800 -197.64639 -197.64639 4.545259 4.252578 5.253534 4.129665 -197.64639 0 1446900 -197.6464 -197.6464 -1.2111692 -0.67081197 -0.99976906 -1.9629266 -197.6464 0 1447000 -197.6464 -197.6464 0.31257668 0.32330911 0.054043307 0.56037763 -197.6464 0 1447100 -197.6464 -197.6464 -0.077050445 -0.028821496 -0.013360747 -0.18896909 -197.6464 0 1447200 -197.6464 -197.6464 0.023285974 -0.011293545 -0.026319495 0.10747096 -197.6464 0 1447300 -197.6464 -197.6464 0.064203294 0.10674405 0.10362718 -0.017761346 -197.6464 0 1447400 -197.6464 -197.6464 0.0036557419 -0.019387858 0.023870515 0.0064845687 -197.6464 0 1447478 -197.6464 -197.6464 0.0008457072 0.0049624869 -0.00088772329 -0.001537642 -197.6464 0 Loop time of 22.2751 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 = -197.645011235 -197.646400383 -197.646400383 Force two-norm initial, final = 0.451971 2.56429e-05 Force max component initial, final = 0.413601 2.02526e-05 Final line search alpha, max atom move = 1 2.02526e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.695 | 19.695 | 19.695 | 0.0 | 88.42 Neigh | 1.1553 | 1.1553 | 1.1553 | 0.0 | 5.19 Comm | 0.37365 | 0.37365 | 0.37365 | 0.0 | 1.68 Output | 0.016702 | 0.016702 | 0.016702 | 0.0 | 0.07 Modify | 0.014076 | 0.014076 | 0.014076 | 0.0 | 0.06 Other | | 1.02 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 191 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 : 1447478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447478 -197.70684 -197.70684 -21.668492 44.218974 9.6216821 -118.84613 -197.70684 0 1447500 -197.70847 -197.70847 -0.37994109 -5.0003332 -2.9484243 6.8089342 -197.70847 0 1447600 -197.70871 -197.70871 -0.90521355 -2.4970629 -3.3456684 3.1270907 -197.70871 0 1447700 -197.70878 -197.70878 1.505041 2.2197687 3.3104058 -1.0150515 -197.70878 0 1447800 -197.70879 -197.70879 0.076015499 0.46828831 0.2338493 -0.47409112 -197.70879 0 1447900 -197.70879 -197.70879 -0.3476687 -0.2430936 -0.28271113 -0.51720137 -197.70879 0 1448000 -197.70879 -197.70879 0.20864974 0.22059775 0.1463256 0.25902586 -197.70879 0 1448100 -197.70879 -197.70879 0.016561857 0.0017093625 -0.019777465 0.067753673 -197.70879 0 1448200 -197.70879 -197.70879 1.5747879e-06 -9.3055746e-06 -1.8642966e-05 3.2672904e-05 -197.70879 0 1448236 -197.70879 -197.70879 1.9805248e-06 1.9213087e-06 2.718757e-06 1.3015087e-06 -197.70879 0 Loop time of 21.2031 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.706844004 -197.708792165 -197.708792165 Force two-norm initial, final = 0.526868 2.73184e-07 Force max component initial, final = 0.485115 6.3442e-08 Final line search alpha, max atom move = 0.5 3.1721e-08 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.455 | 17.455 | 17.455 | 0.0 | 82.32 Neigh | 2.5567 | 2.5567 | 2.5567 | 0.0 | 12.06 Comm | 0.45261 | 0.45261 | 0.45261 | 0.0 | 2.13 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0016859 | 0.0016859 | 0.0016859 | 0.0 | 0.01 Other | | 0.7363 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 364 Dangerous builds = 277 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1448236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448236 -197.77681 -197.77681 -23.352732 48.186753 13.957633 -132.20258 -197.77681 0 1448300 -197.77906 -197.77906 -0.8553149 0.13111694 -3.8015744 1.1045128 -197.77906 0 1448400 -197.77925 -197.77925 -1.4530758 -1.3121257 -1.2353229 -1.8117789 -197.77925 0 1448500 -197.77928 -197.77928 -1.7101802 -4.0593738 1.0882505 -2.1594174 -197.77928 0 1448600 -197.77929 -197.77929 -0.078125629 -0.013194711 -0.099608099 -0.12157408 -197.77929 0 1448700 -197.77929 -197.77929 0.17393337 0.0868742 0.079153126 0.3557728 -197.77929 0 1448800 -197.77929 -197.77929 0.14788051 0.096710124 0.070294964 0.27663646 -197.77929 0 1448900 -197.77929 -197.77929 0.17026011 0.079239816 0.1135875 0.317953 -197.77929 0 1449000 -197.77929 -197.77929 0.017790616 0.069409389 0.066389466 -0.082427008 -197.77929 0 1449100 -197.77929 -197.77929 -0.016981018 -0.085656842 -0.080787 0.11550079 -197.77929 0 1449200 -197.77929 -197.77929 0.0017984183 -0.001490824 0.0021922803 0.0046937986 -197.77929 0 1449271 -197.77929 -197.77929 -2.0504567e-05 -0.00016575788 3.5603193e-05 6.8640987e-05 -197.77929 0 Loop time of 27.2557 on 1 procs for 1035 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.776807783 -197.779286417 -197.779286417 Force two-norm initial, final = 0.585814 1.34695e-06 Force max component initial, final = 0.539497 6.76082e-07 Final line search alpha, max atom move = 0.5 3.38041e-07 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.021 | 24.021 | 24.021 | 0.0 | 88.13 Neigh | 1.6563 | 1.6563 | 1.6563 | 0.0 | 6.08 Comm | 0.62 | 0.62 | 0.62 | 0.0 | 2.27 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.0022948 | 0.0022948 | 0.0022948 | 0.0 | 0.01 Other | | 0.9559 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 268 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449271 -197.85286 -197.85286 -24.524647 48.405342 18.941231 -140.92051 -197.85286 0 1449300 -197.85522 -197.85522 -3.7464912 -4.1617793 6.6462398 -13.723934 -197.85522 0 1449400 -197.85563 -197.85563 0.18032391 3.5485434 2.8009306 -5.8085023 -197.85563 0 1449500 -197.8557 -197.8557 -3.0628648 -4.88941 -5.1099571 0.81077268 -197.8557 0 1449600 -197.85575 -197.85575 1.9738012 1.2304823 0.20776808 4.4831533 -197.85575 0 1449700 -197.85576 -197.85576 0.10195833 -0.054612646 -0.047802287 0.40828992 -197.85576 0 1449800 -197.85576 -197.85576 0.22881083 0.66511635 0.36836045 -0.34704432 -197.85576 0 1449900 -197.85576 -197.85576 0.12292363 0.04753884 0.068633786 0.25259828 -197.85576 0 1450000 -197.85576 -197.85576 -0.14860513 -0.22385771 -0.22394542 0.0019877478 -197.85576 0 1450100 -197.85576 -197.85576 -0.11805073 -0.19892388 -0.20175128 0.04652297 -197.85576 0 1450200 -197.85576 -197.85576 -0.073533418 -0.14728256 -0.14920556 0.075887865 -197.85576 0 1450300 -197.85576 -197.85576 -0.048866008 -0.099157478 -0.098563788 0.051123242 -197.85576 0 1450400 -197.85576 -197.85576 0.01647196 0.045122295 0.037818028 -0.033524443 -197.85576 0 1450500 -197.85576 -197.85576 0.0033189455 0.0023829522 0.003351685 0.0042221995 -197.85576 0 1450600 -197.85576 -197.85576 0.0084554197 0.0082640979 0.013298682 0.003803479 -197.85576 0 1450700 -197.85576 -197.85576 -0.0011862949 0.0006838775 -0.0018212077 -0.0024215546 -197.85576 0 1450800 -197.85576 -197.85576 -0.00089625653 -0.0023593161 -0.0019057028 0.0015762493 -197.85576 0 1450900 -197.85576 -197.85576 8.8003283e-06 1.83707e-05 -1.2363354e-05 2.0393639e-05 -197.85576 0 1451000 -197.85576 -197.85576 2.7587226e-06 1.4525568e-06 4.5971948e-06 2.2264163e-06 -197.85576 0 1451071 -197.85576 -197.85576 8.5200979e-08 1.6672347e-08 1.6860897e-07 7.0321616e-08 -197.85576 0 Loop time of 47.0721 on 1 procs for 1800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.852860448 -197.855764735 -197.855764735 Force two-norm initial, final = 0.622372 7.59803e-10 Force max component initial, final = 0.574917 6.87722e-10 Final line search alpha, max atom move = 1 6.87722e-10 Iterations, force evaluations = 1800 3600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.366 | 41.366 | 41.366 | 0.0 | 87.88 Neigh | 2.927 | 2.927 | 2.927 | 0.0 | 6.22 Comm | 0.83091 | 0.83091 | 0.83091 | 0.0 | 1.77 Output | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.00 Modify | 0.0039625 | 0.0039625 | 0.0039625 | 0.0 | 0.01 Other | | 1.943 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 454 Dangerous builds = 363 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1451071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451071 -197.93238 -197.93238 -25.296758 45.246923 23.574891 -144.71209 -197.93238 0 1451100 -197.93507 -197.93507 14.34491 20.708169 10.269898 12.056662 -197.93507 0 1451200 -197.93545 -197.93545 -0.94591486 -2.8775967 -3.8369973 3.8768493 -197.93545 0 1451300 -197.93552 -197.93552 -0.90909728 2.1290173 -1.7718687 -3.0844405 -197.93552 0 1451400 -197.93555 -197.93555 0.29298908 0.16858292 0.18962825 0.52075606 -197.93555 0 1451500 -197.93555 -197.93555 -0.26662907 -0.40572202 -0.4714974 0.077332214 -197.93555 0 1451600 -197.93555 -197.93555 -0.21135863 -0.35662116 -0.33836889 0.060914146 -197.93555 0 1451700 -197.93555 -197.93555 -0.12581006 -0.2196944 -0.22277521 0.065039444 -197.93555 0 1451800 -197.93555 -197.93555 0.17147519 0.06994024 0.039572425 0.40491289 -197.93555 0 1451900 -197.93555 -197.93555 0.11036777 0.079319572 0.07160588 0.18017787 -197.93555 0 1452000 -197.93555 -197.93555 0.044683439 0.021288164 0.026466951 0.086295202 -197.93555 0 1452100 -197.93555 -197.93555 -0.0088414564 -0.018016224 0.0056409433 -0.014149088 -197.93555 0 1452200 -197.93555 -197.93555 -0.021196728 -0.027708854 -0.015155865 -0.020725466 -197.93555 0 1452300 -197.93555 -197.93555 0.0039943529 0.0053800084 0.0057542937 0.0008487566 -197.93555 0 1452400 -197.93555 -197.93555 0.0094537945 0.014121346 0.01303394 0.0012060966 -197.93555 0 1452473 -197.93555 -197.93555 -0.00087420944 -0.0042447127 -0.0016499768 0.0032720611 -197.93555 0 Loop time of 36.2672 on 1 procs for 1402 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.932381791 -197.935554542 -197.935554542 Force two-norm initial, final = 0.635936 2.89694e-05 Force max component initial, final = 0.590226 1.73031e-05 Final line search alpha, max atom move = 1 1.73031e-05 Iterations, force evaluations = 1402 2804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.589 | 32.589 | 32.589 | 0.0 | 89.86 Neigh | 1.7676 | 1.7676 | 1.7676 | 0.0 | 4.87 Comm | 0.63269 | 0.63269 | 0.63269 | 0.0 | 1.74 Output | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.00 Modify | 0.0030639 | 0.0030639 | 0.0030639 | 0.0 | 0.01 Other | | 1.275 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 280 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452473 -198.01228 -198.01228 -25.580118 38.499784 28.209375 -143.44951 -198.01228 0 1452500 -198.01481 -198.01481 -14.412016 -8.0275776 -19.951149 -15.25732 -198.01481 0 1452600 -198.01534 -198.01534 2.2639787 4.5012331 -0.47598474 2.7666876 -198.01534 0 1452700 -198.01543 -198.01543 0.36581437 0.29554033 0.33670344 0.46519933 -198.01543 0 1452800 -198.01545 -198.01545 -1.2031262 -0.29328497 -0.8300446 -2.4860492 -198.01545 0 1452900 -198.01546 -198.01546 0.17049093 0.29508311 0.2072275 0.0091621804 -198.01546 0 1453000 -198.01546 -198.01546 -0.11683688 -0.20724352 -0.17687044 0.033603316 -198.01546 0 1453100 -198.01546 -198.01546 -0.1097546 -0.1757018 -0.21428759 0.060725593 -198.01546 0 1453200 -198.01546 -198.01546 0.067516276 0.051822551 0.048373519 0.10235276 -198.01546 0 1453300 -198.01546 -198.01546 0.070422863 0.0095724924 0.0068013527 0.19489474 -198.01546 0 1453400 -198.01546 -198.01546 0.029463644 0.0051669059 0.005545294 0.077678732 -198.01546 0 1453500 -198.01546 -198.01546 0.013510141 0.014717323 0.015082423 0.010730675 -198.01546 0 1453536 -198.01546 -198.01546 -0.015055241 -0.0002403628 0.00029766739 -0.045223027 -198.01546 0 Loop time of 27.907 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.012275186 -198.015457451 -198.015457451 Force two-norm initial, final = 0.626633 0.000185897 Force max component initial, final = 0.584908 0.000184448 Final line search alpha, max atom move = 1 0.000184448 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.994 | 24.994 | 24.994 | 0.0 | 89.56 Neigh | 1.4565 | 1.4565 | 1.4565 | 0.0 | 5.22 Comm | 0.56457 | 0.56457 | 0.56457 | 0.0 | 2.02 Output | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.00 Modify | 0.018648 | 0.018648 | 0.018648 | 0.0 | 0.07 Other | | 0.8728 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 262 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1453536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453536 -198.08876 -198.08876 -25.18718 27.060014 34.494591 -137.11614 -198.08876 0 1453600 -198.09149 -198.09149 -0.025591741 9.2754934 3.8450961 -13.197365 -198.09149 0 1453700 -198.09165 -198.09165 -2.4617651 -3.040137 -0.44785701 -3.8973014 -198.09165 0 1453800 -198.09169 -198.09169 0.42310858 -0.83781945 0.87729996 1.2298452 -198.09169 0 1453900 -198.09171 -198.09171 -0.12214069 -0.30482146 0.053995607 -0.11559623 -198.09171 0 1454000 -198.09171 -198.09171 0.36047672 0.62043996 0.57131708 -0.1103269 -198.09171 0 1454100 -198.09171 -198.09171 0.1638358 0.27192995 0.30055784 -0.080980387 -198.09171 0 1454200 -198.09171 -198.09171 0.11214218 0.21124054 0.20640996 -0.081223956 -198.09171 0 1454300 -198.09171 -198.09171 -0.15758456 -0.14905381 -0.29515159 -0.028548275 -198.09171 0 1454400 -198.09171 -198.09171 -0.11026814 -0.045048412 -0.037688101 -0.2480679 -198.09171 0 1454500 -198.09171 -198.09171 0.0093159664 0.026214273 -0.031856422 0.033590048 -198.09171 0 1454600 -198.09171 -198.09171 -0.0012747195 0.0051753982 0.0026181259 -0.011617683 -198.09171 0 1454700 -198.09171 -198.09171 -0.020440916 8.0039742e-05 -0.053500655 -0.0079021321 -198.09171 0 1454800 -198.09171 -198.09171 -0.018722566 -0.0057942771 -0.0080538981 -0.042319524 -198.09171 0 1454900 -198.09171 -198.09171 0.068116737 0.070488281 0.073754505 0.060107426 -198.09171 0 1455000 -198.09171 -198.09171 -0.01301828 -0.018718184 -0.021798014 0.0014613582 -198.09171 0 1455057 -198.09171 -198.09171 0.00028147589 -0.0019241716 -0.0019003716 0.0046689708 -198.09171 0 Loop time of 39.3164 on 1 procs for 1521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.088760369 -198.091709807 -198.091709807 Force two-norm initial, final = 0.596546 2.24492e-05 Force max component initial, final = 0.558956 1.90394e-05 Final line search alpha, max atom move = 0.5 9.51971e-06 Iterations, force evaluations = 1521 3042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.974 | 34.974 | 34.974 | 0.0 | 88.96 Neigh | 1.6645 | 1.6645 | 1.6645 | 0.0 | 4.23 Comm | 0.76821 | 0.76821 | 0.76821 | 0.0 | 1.95 Output | 0.017066 | 0.017066 | 0.017066 | 0.0 | 0.04 Modify | 0.027807 | 0.027807 | 0.027807 | 0.0 | 0.07 Other | | 1.865 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 318 Dangerous builds = 222 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455057 -198.15801 -198.15801 -21.115832 14.079328 40.895624 -118.32245 -198.15801 0 1455100 -198.15989 -198.15989 2.4447826 0.38722955 15.330484 -8.3833658 -198.15989 0 1455200 -198.1603 -198.1603 5.2356848 6.5900921 7.7368546 1.3801077 -198.1603 0 1455300 -198.16037 -198.16037 -0.5916368 -4.5815044 -2.3054817 5.1120757 -198.16037 0 1455400 -198.16039 -198.16039 -0.35930718 -0.35249801 -0.37372887 -0.35169465 -198.16039 0 1455500 -198.16039 -198.16039 -0.15485869 -0.43786944 0.016842183 -0.043548804 -198.16039 0 1455600 -198.16039 -198.16039 -0.029746678 -0.1884477 -0.16203528 0.26124295 -198.16039 0 1455700 -198.16039 -198.16039 -0.12298263 -0.020551058 -0.087154545 -0.2612423 -198.16039 0 1455800 -198.16039 -198.16039 0.16593627 0.097667478 0.20787 0.19227132 -198.16039 0 1455900 -198.16039 -198.16039 0.065125043 0.1133987 0.11821583 -0.036239404 -198.16039 0 1456000 -198.16039 -198.16039 0.11510355 0.14790904 0.13175995 0.065641665 -198.16039 0 1456100 -198.16039 -198.16039 0.0047373683 -0.019086454 0.008224051 0.025074508 -198.16039 0 1456200 -198.16039 -198.16039 0.0031083365 0.0043993282 0.0024358275 0.0024898539 -198.16039 0 1456300 -198.16039 -198.16039 0.001492366 -0.0011227787 -0.00027681247 0.0058766893 -198.16039 0 1456400 -198.16039 -198.16039 0.0047181885 0.0034135526 0.0053850955 0.0053559173 -198.16039 0 1456500 -198.16039 -198.16039 -6.8931313e-05 -0.00016680607 -1.880661e-05 -2.1181255e-05 -198.16039 0 1456523 -198.16039 -198.16039 -2.580755e-06 -2.4370677e-05 3.4562513e-05 -1.7934101e-05 -198.16039 0 Loop time of 38.1551 on 1 procs for 1466 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.158013458 -198.16039433 -198.16039433 Force two-norm initial, final = 0.522448 5.7087e-07 Force max component initial, final = 0.482274 1.40824e-07 Final line search alpha, max atom move = 0.5 7.04119e-08 Iterations, force evaluations = 1466 2932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.721 | 33.721 | 33.721 | 0.0 | 88.38 Neigh | 2.3177 | 2.3177 | 2.3177 | 0.0 | 6.07 Comm | 0.58331 | 0.58331 | 0.58331 | 0.0 | 1.53 Output | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.00 Modify | 0.015473 | 0.015473 | 0.015473 | 0.0 | 0.04 Other | | 1.517 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 363 Dangerous builds = 266 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456523 -198.21611 -198.21611 -14.922007 -1.1998978 49.172922 -92.739045 -198.21611 0 1456600 -198.21766 -198.21766 4.2781763 11.220309 3.0523343 -1.438114 -198.21766 0 1456700 -198.21775 -198.21775 -1.2602057 -2.6021015 -1.296539 0.11802321 -198.21775 0 1456800 -198.21776 -198.21776 -0.1718382 -0.11499215 0.33148121 -0.73200367 -198.21776 0 1456900 -198.21776 -198.21776 0.026625471 0.067813703 0.24005214 -0.22798943 -198.21776 0 1457000 -198.21776 -198.21776 0.106742 0.20495179 0.19261045 -0.07733625 -198.21776 0 1457100 -198.21776 -198.21776 0.026279523 0.058504373 0.060180448 -0.039846252 -198.21776 0 1457200 -198.21776 -198.21776 -0.076569078 0.0030029545 -0.12355178 -0.10915841 -198.21776 0 1457300 -198.21776 -198.21776 -0.045679723 0.12719252 -0.155874 -0.10835769 -198.21776 0 1457400 -198.21776 -198.21776 0.016860153 0.012456769 0.02075852 0.017365169 -198.21776 0 1457500 -198.21776 -198.21776 0.0079773322 0.0032933982 0.010536366 0.010102232 -198.21776 0 1457600 -198.21776 -198.21776 -0.0018552589 -0.0023891048 -0.0014682783 -0.0017083935 -198.21776 0 1457700 -198.21776 -198.21776 4.779023e-05 -8.2424806e-05 0.00014319925 8.2596251e-05 -198.21776 0 1457800 -198.21776 -198.21776 -8.8796065e-08 -2.5855548e-08 -2.8624697e-08 -2.1190795e-07 -198.21776 0 1457900 -198.21776 -198.21776 -5.2838164e-10 -2.7476658e-09 7.5339734e-09 -6.3714526e-09 -198.21776 0 1458000 -198.21776 -198.21776 9.5256682e-10 -1.5114866e-10 1.2543258e-09 1.7545233e-09 -198.21776 0 1458085 -198.21776 -198.21776 6.2389595e-10 8.6420354e-10 1.3236487e-09 -3.1616438e-10 -198.21776 0 Loop time of 39.4476 on 1 procs for 1562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.216113458 -198.217761869 -198.217761869 Force two-norm initial, final = 0.435257 6.6574e-12 Force max component initial, final = 0.37792 5.39188e-12 Final line search alpha, max atom move = 1 5.39188e-12 Iterations, force evaluations = 1562 3124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.719 | 35.719 | 35.719 | 0.0 | 90.55 Neigh | 1.508 | 1.508 | 1.508 | 0.0 | 3.82 Comm | 0.63684 | 0.63684 | 0.63684 | 0.0 | 1.61 Output | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.00 Modify | 0.02778 | 0.02778 | 0.02778 | 0.0 | 0.07 Other | | 1.555 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 250 Dangerous builds = 188 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458085 -198.25998 -198.25998 -9.6058461 -17.250359 55.482765 -67.049944 -198.25998 0 1458100 -198.26065 -198.26065 2.723802 -6.2628552 1.4493043 12.984957 -198.26065 0 1458200 -198.26087 -198.26087 1.6157159 1.4803229 1.0026608 2.3641639 -198.26087 0 1458300 -198.26091 -198.26091 3.2794528 2.5199505 1.6530074 5.6654005 -198.26091 0 1458400 -198.26092 -198.26092 -0.10694054 -0.55674627 -0.15668641 0.39261105 -198.26092 0 1458500 -198.26092 -198.26092 -0.025954703 0.05717203 0.052707532 -0.18774367 -198.26092 0 1458600 -198.26092 -198.26092 -0.20232964 -0.1170133 -0.027977196 -0.46199843 -198.26092 0 1458700 -198.26092 -198.26092 -0.25891856 -0.11051881 -0.1484603 -0.51777657 -198.26092 0 1458800 -198.26092 -198.26092 -0.033807665 -0.036739345 -0.047323086 -0.017360565 -198.26092 0 1458900 -198.26092 -198.26092 -0.099211393 -0.077536075 -0.081320265 -0.13877784 -198.26092 0 1459000 -198.26092 -198.26092 -0.02607333 -0.011557383 -0.012635347 -0.054027259 -198.26092 0 1459100 -198.26092 -198.26092 0.0022922112 0.0032486498 -0.0049607129 0.0085886968 -198.26092 0 1459194 -198.26092 -198.26092 0.0020538575 0.0039904453 0.0033658189 -0.0011946918 -198.26092 0 Loop time of 29.0954 on 1 procs for 1109 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.259982518 -198.260923338 -198.260923338 Force two-norm initial, final = 0.366553 2.42059e-05 Force max component initial, final = 0.273189 1.62589e-05 Final line search alpha, max atom move = 1 1.62589e-05 Iterations, force evaluations = 1109 2217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.384 | 25.384 | 25.384 | 0.0 | 87.24 Neigh | 1.9349 | 1.9349 | 1.9349 | 0.0 | 6.65 Comm | 0.6491 | 0.6491 | 0.6491 | 0.0 | 2.23 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.00 Modify | 0.026975 | 0.026975 | 0.026975 | 0.0 | 0.09 Other | | 1.1 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 300 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459194 -198.28804 -198.28804 -4.8752919 -31.974719 60.662316 -43.313473 -198.28804 0 1459200 -198.28834 -198.28834 2.7473484 -3.5997398 28.807375 -16.965591 -198.28834 0 1459300 -198.28847 -198.28847 -0.7434027 -0.61628932 -0.93976515 -0.67415364 -198.28847 0 1459400 -198.28848 -198.28848 -0.66909546 -0.17796407 -0.48383609 -1.3454862 -198.28848 0 1459500 -198.28848 -198.28848 -0.15774155 -0.34468939 0.51506279 -0.64359806 -198.28848 0 1459600 -198.28848 -198.28848 -0.21007998 -0.060792772 -0.075999274 -0.4934479 -198.28848 0 1459700 -198.28848 -198.28848 -0.2747413 -0.10395158 -0.097904325 -0.62236799 -198.28848 0 1459800 -198.28848 -198.28848 -0.23643206 -0.11268319 -0.1237831 -0.47282988 -198.28848 0 1459900 -198.28848 -198.28848 0.11252227 0.053429251 0.030477573 0.25365999 -198.28848 0 1460000 -198.28848 -198.28848 -0.073870556 -0.069776134 -0.072650705 -0.07918483 -198.28848 0 1460100 -198.28848 -198.28848 -0.00040982944 -0.00083620744 -0.00010258824 -0.00029069263 -198.28848 0 1460200 -198.28848 -198.28848 -0.080435699 -0.12405482 -0.040913567 -0.076338713 -198.28848 0 1460300 -198.28848 -198.28848 0.022485397 0.041656867 0.030432135 -0.0046328122 -198.28848 0 1460400 -198.28848 -198.28848 0.010803596 0.014267731 0.0076245043 0.010518553 -198.28848 0 1460500 -198.28848 -198.28848 -3.2867157e-07 -9.4429173e-06 3.4473734e-06 5.0095292e-06 -198.28848 0 1460600 -198.28848 -198.28848 -1.9728998e-08 -6.2551146e-08 -2.2509383e-08 2.5873534e-08 -198.28848 0 1460607 -198.28848 -198.28848 1.7710133e-08 6.9918364e-08 7.3918232e-08 -9.0706199e-08 -198.28848 0 Loop time of 35.3274 on 1 procs for 1413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.28803769 -198.288481572 -198.288481572 Force two-norm initial, final = 0.332747 6.33043e-10 Force max component initial, final = 0.247142 3.69582e-10 Final line search alpha, max atom move = 1 3.69582e-10 Iterations, force evaluations = 1413 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.338 | 32.338 | 32.338 | 0.0 | 91.54 Neigh | 0.87774 | 0.87774 | 0.87774 | 0.0 | 2.48 Comm | 0.60552 | 0.60552 | 0.60552 | 0.0 | 1.71 Output | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.00 Modify | 0.019338 | 0.019338 | 0.019338 | 0.0 | 0.05 Other | | 1.486 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 172 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 : 1460607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460607 -198.30059 -198.30059 1.0177042 -46.075846 64.448234 -15.319275 -198.30059 0 1460700 -198.30073 -198.30073 0.084478471 0.11902248 -0.10158539 0.23599832 -198.30073 0 1460800 -198.30073 -198.30073 0.15906153 0.25893365 0.25344275 -0.035191798 -198.30073 0 1460900 -198.30073 -198.30073 0.13273743 0.23816294 0.22918417 -0.069134816 -198.30073 0 1461000 -198.30073 -198.30073 -0.047841134 -0.080048102 0.048607398 -0.1120827 -198.30073 0 1461100 -198.30073 -198.30073 -0.0015410465 -0.0044353323 0.00644705 -0.0066348572 -198.30073 0 1461200 -198.30073 -198.30073 -0.0061377105 0.020651651 -0.011351205 -0.027713578 -198.30073 0 1461300 -198.30073 -198.30073 -0.00079450267 -0.00041155544 -0.00048627733 -0.0014856752 -198.30073 0 1461355 -198.30073 -198.30073 0.00041419894 0.00084031272 -2.4028776e-05 0.00042631287 -198.30073 0 Loop time of 18.2114 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 = -198.300585599 -198.300734728 -198.300734728 Force two-norm initial, final = 0.329181 4.31815e-06 Force max component initial, final = 0.262529 3.42407e-06 Final line search alpha, max atom move = 1 3.42407e-06 Iterations, force evaluations = 748 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.921 | 16.921 | 16.921 | 0.0 | 92.92 Neigh | 0.19336 | 0.19336 | 0.19336 | 0.0 | 1.06 Comm | 0.3412 | 0.3412 | 0.3412 | 0.0 | 1.87 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.0016034 | 0.0016034 | 0.0016034 | 0.0 | 0.01 Other | | 0.7536 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1461355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461355 -198.29982 -198.29982 -2.3337068 -63.189332 58.191395 -2.0031834 -198.29982 0 1461400 -198.29992 -198.29992 0.1931961 0.17834848 0.077310595 0.32392922 -198.29992 0 1461500 -198.29993 -198.29993 0.28463593 0.70917228 0.74254865 -0.59781314 -198.29993 0 1461600 -198.29993 -198.29993 0.0028162044 0.029121189 -0.0067878138 -0.013884762 -198.29993 0 1461700 -198.29993 -198.29993 -0.047602897 -0.044777644 -0.01399521 -0.084035835 -198.29993 0 1461800 -198.29993 -198.29993 0.012538098 0.030396012 0.0058047266 0.0014135548 -198.29993 0 1461900 -198.29993 -198.29993 0.0048274263 -0.023444773 0.0078787382 0.030048314 -198.29993 0 1462000 -198.29993 -198.29993 0.0069285612 0.0056771851 0.01053213 0.0045763686 -198.29993 0 1462100 -198.29993 -198.29993 0.004576522 0.0031996897 0.0036425571 0.0068873193 -198.29993 0 1462163 -198.29993 -198.29993 0.00019414196 -0.00025763002 -7.2146193e-05 0.0009122021 -198.29993 0 Loop time of 19.7786 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.299824214 -198.29992721 -198.29992721 Force two-norm initial, final = 0.350038 4.31834e-06 Force max component initial, final = 0.257401 3.7158e-06 Final line search alpha, max atom move = 1 3.7158e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.565 | 18.565 | 18.565 | 0.0 | 93.87 Neigh | 0.19967 | 0.19967 | 0.19967 | 0.0 | 1.01 Comm | 0.28835 | 0.28835 | 0.28835 | 0.0 | 1.46 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.001761 | 0.001761 | 0.001761 | 0.0 | 0.01 Other | | 0.7233 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1462163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462163 -198.2887 -198.2887 -0.36315436 -73.307088 56.487364 15.730262 -198.2887 0 1462200 -198.28886 -198.28886 0.59096573 0.57513866 -0.18937682 1.3871353 -198.28886 0 1462300 -198.28886 -198.28886 0.7697594 1.18897 0.88359626 0.23671193 -198.28886 0 1462400 -198.28887 -198.28887 -0.037159009 0.041648676 -0.075100584 -0.078025117 -198.28887 0 1462500 -198.28887 -198.28887 -0.11817294 -0.15750766 -0.072000742 -0.1250104 -198.28887 0 1462600 -198.28887 -198.28887 -0.11958679 -0.14206263 -0.052036676 -0.16466107 -198.28887 0 1462700 -198.28887 -198.28887 -0.0089486008 0.00040351813 -0.0092892105 -0.01796011 -198.28887 0 1462800 -198.28887 -198.28887 0.0012716789 0.0050685009 7.3357272e-05 -0.0013268214 -198.28887 0 1462900 -198.28887 -198.28887 -6.2895615e-06 -0.00027819974 -0.00024668029 0.00050601135 -198.28887 0 1462988 -198.28887 -198.28887 6.4288807e-09 7.933183e-09 1.3753429e-08 -2.3999702e-09 -198.28887 0 Loop time of 20.1903 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.288695221 -198.288865432 -198.288865432 Force two-norm initial, final = 0.382737 7.6026e-11 Force max component initial, final = 0.298608 5.6002e-11 Final line search alpha, max atom move = 1 5.6002e-11 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.929 | 18.929 | 18.929 | 0.0 | 93.75 Neigh | 0.19773 | 0.19773 | 0.19773 | 0.0 | 0.98 Comm | 0.24164 | 0.24164 | 0.24164 | 0.0 | 1.20 Output | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.00 Modify | 0.0017672 | 0.0017672 | 0.0017672 | 0.0 | 0.01 Other | | 0.8199 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462988 -198.27071 -198.27071 3.1631944 -68.957166 51.495274 26.951476 -198.27071 0 1463000 -198.27091 -198.27091 -9.2895345 -21.749069 -3.2717719 -2.8477623 -198.27091 0 1463100 -198.27095 -198.27095 0.14268167 0.3644726 -0.41309473 0.47666714 -198.27095 0 1463200 -198.27096 -198.27096 -0.22359709 -0.19356848 -0.16669099 -0.31053181 -198.27096 0 1463300 -198.27096 -198.27096 -0.27488845 -0.48146859 -0.41765275 0.074455992 -198.27096 0 1463400 -198.27096 -198.27096 -0.1178242 -0.097783883 -0.15200507 -0.10368363 -198.27096 0 1463500 -198.27096 -198.27096 -0.012547384 -0.030863181 -0.029937467 0.023158497 -198.27096 0 1463600 -198.27096 -198.27096 -0.023071663 -0.047576823 -0.0052220481 -0.016416119 -198.27096 0 1463700 -198.27096 -198.27096 0.029020509 0.01243159 0.11086055 -0.036230615 -198.27096 0 1463800 -198.27096 -198.27096 0.0033956686 0.0095173107 0.00071074539 -4.1050262e-05 -198.27096 0 1463900 -198.27096 -198.27096 0.0044635494 0.0063810954 0.011079823 -0.0040702704 -198.27096 0 1464000 -198.27096 -198.27096 0.0094076954 0.0097013772 0.0031291946 0.015392514 -198.27096 0 1464096 -198.27096 -198.27096 -0.0012471445 -0.0021648272 -0.0038339542 0.0022573481 -198.27096 0 Loop time of 27.4799 on 1 procs for 1108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.270710467 -198.270957296 -198.270957296 Force two-norm initial, final = 0.368278 2.63811e-05 Force max component initial, final = 0.280888 1.56125e-05 Final line search alpha, max atom move = 1 1.56125e-05 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.128 | 25.128 | 25.128 | 0.0 | 91.44 Neigh | 0.54394 | 0.54394 | 0.54394 | 0.0 | 1.98 Comm | 0.44284 | 0.44284 | 0.44284 | 0.0 | 1.61 Output | 0.00051212 | 0.00051212 | 0.00051212 | 0.0 | 0.00 Modify | 0.0024257 | 0.0024257 | 0.0024257 | 0.0 | 0.01 Other | | 1.362 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1464096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464096 -198.2495 -198.2495 4.8059123 -63.426439 44.891027 32.953149 -198.2495 0 1464100 -198.2496 -198.2496 2.5644729 -17.087225 20.193 4.5876437 -198.2496 0 1464200 -198.24978 -198.24978 0.14892214 1.3692381 -2.0821307 1.159659 -198.24978 0 1464300 -198.24979 -198.24979 -0.13776948 0.078960199 0.0051598127 -0.49742845 -198.24979 0 1464400 -198.24979 -198.24979 0.044982201 -0.13693421 -0.077268682 0.3491495 -198.24979 0 1464500 -198.24979 -198.24979 -0.0045492142 -0.0024599008 -0.0090351914 -0.0021525505 -198.24979 0 1464600 -198.24979 -198.24979 -0.024677445 -0.052949009 -0.021121667 3.8340269e-05 -198.24979 0 1464700 -198.24979 -198.24979 0.0092018112 0.0076854383 0.012157657 0.0077623382 -198.24979 0 1464800 -198.24979 -198.24979 -0.015328308 -0.064475978 0.069878082 -0.051387027 -198.24979 0 1464900 -198.24979 -198.24979 -0.0031391641 -0.005172555 -0.007093907 0.0028489698 -198.24979 0 1465000 -198.24979 -198.24979 -0.00064913806 -0.00020993195 -0.0019908464 0.00025336419 -198.24979 0 1465100 -198.24979 -198.24979 -8.1363168e-06 3.3590818e-06 -2.9657095e-05 1.8890627e-06 -198.24979 0 1465200 -198.24979 -198.24979 3.0565943e-05 3.6298648e-05 2.5734364e-05 2.9664817e-05 -198.24979 0 1465218 -198.24979 -198.24979 1.1513695e-05 9.6018901e-06 9.9630523e-06 1.4976142e-05 -198.24979 0 Loop time of 28.0004 on 1 procs for 1122 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.249501716 -198.249788204 -198.249788204 Force two-norm initial, final = 0.34518 8.32077e-08 Force max component initial, final = 0.258368 6.09997e-08 Final line search alpha, max atom move = 1 6.09997e-08 Iterations, force evaluations = 1122 2243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.389 | 25.389 | 25.389 | 0.0 | 90.67 Neigh | 0.73078 | 0.73078 | 0.73078 | 0.0 | 2.61 Comm | 0.4149 | 0.4149 | 0.4149 | 0.0 | 1.48 Output | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.00 Modify | 0.026772 | 0.026772 | 0.026772 | 0.0 | 0.10 Other | | 1.439 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1465218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465218 -198.22845 -198.22845 7.3539624 -54.994503 39.498645 37.557746 -198.22845 0 1465300 -198.22873 -198.22873 0.38397592 0.95702892 -1.850869 2.0457679 -198.22873 0 1465400 -198.22873 -198.22873 0.00065984512 0.084984437 0.11198212 -0.19498702 -198.22873 0 1465500 -198.22873 -198.22873 -0.055170112 0.0016173384 -0.051770616 -0.11535706 -198.22873 0 1465600 -198.22873 -198.22873 0.019700251 0.06832434 -0.014950889 0.0057273018 -198.22873 0 1465700 -198.22873 -198.22873 -0.0034150572 -0.0061414232 0.017130948 -0.021234697 -198.22873 0 1465800 -198.22873 -198.22873 -3.509586e-06 9.8067688e-06 -8.6821101e-05 6.6485574e-05 -198.22873 0 1465900 -198.22873 -198.22873 4.8903201e-07 8.0843351e-07 4.8539471e-07 1.732678e-07 -198.22873 0 1465935 -198.22873 -198.22873 1.1809654e-07 1.6181348e-07 1.5469291e-07 3.778323e-08 -198.22873 0 Loop time of 18.0078 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.228449864 -198.228731735 -198.228731735 Force two-norm initial, final = 0.316911 3.1595e-09 Force max component initial, final = 0.224029 8.7021e-10 Final line search alpha, max atom move = 0.5 4.35105e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.647 | 16.647 | 16.647 | 0.0 | 92.44 Neigh | 0.46367 | 0.46367 | 0.46367 | 0.0 | 2.57 Comm | 0.28176 | 0.28176 | 0.28176 | 0.0 | 1.56 Output | 0.012542 | 0.012542 | 0.012542 | 0.0 | 0.07 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.01 Other | | 0.6018 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1465935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465935 -198.21033 -198.21033 6.1780491 -42.776115 29.447413 31.862849 -198.21033 0 1466000 -198.21052 -198.21052 0.11589989 -0.75208108 0.61498118 0.48479956 -198.21052 0 1466100 -198.21053 -198.21053 -0.39236746 -0.37040588 -0.29660924 -0.51008725 -198.21053 0 1466200 -198.21053 -198.21053 0.016372721 0.059877499 -0.045202516 0.034443181 -198.21053 0 1466300 -198.21053 -198.21053 0.11603902 0.21654271 -0.086213224 0.21778758 -198.21053 0 1466400 -198.21053 -198.21053 0.0063311439 0.01038468 0.006484192 0.0021245596 -198.21053 0 1466500 -198.21053 -198.21053 -0.00057620583 0.0044183693 -0.0015964765 -0.0045505103 -198.21053 0 1466600 -198.21053 -198.21053 -0.00025753358 -0.00089591423 0.0025406782 -0.0024173648 -198.21053 0 1466667 -198.21053 -198.21053 -0.00099686583 -0.0058640319 -0.0075423645 0.010415799 -198.21053 0 Loop time of 18.3457 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.210332366 -198.210531309 -198.210531309 Force two-norm initial, final = 0.249632 5.76955e-05 Force max component initial, final = 0.174266 4.24301e-05 Final line search alpha, max atom move = 1 4.24301e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.798 | 16.798 | 16.798 | 0.0 | 91.56 Neigh | 0.61163 | 0.61163 | 0.61163 | 0.0 | 3.33 Comm | 0.2793 | 0.2793 | 0.2793 | 0.0 | 1.52 Output | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.00 Modify | 0.017877 | 0.017877 | 0.017877 | 0.0 | 0.10 Other | | 0.6388 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1466667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466667 -198.19709 -198.19709 4.3587378 -31.180429 20.542596 23.714047 -198.19709 0 1466700 -198.19719 -198.19719 3.5763468 0.42690698 6.321554 3.9805794 -198.19719 0 1466800 -198.1972 -198.1972 -0.018103809 0.017684768 0.015785661 -0.087781855 -198.1972 0 1466900 -198.1972 -198.1972 -0.027342497 -0.026607091 -0.0475029 -0.0079174986 -198.1972 0 1467000 -198.1972 -198.1972 -0.031673352 -0.0018619294 -0.038651371 -0.054506754 -198.1972 0 1467100 -198.1972 -198.1972 0.029840904 0.037499898 0.046739163 0.0052836527 -198.1972 0 1467200 -198.1972 -198.1972 0.023593392 0.029659406 0.040352066 0.00076870351 -198.1972 0 1467270 -198.1972 -198.1972 0.0037827503 0.0059592399 -0.003920548 0.009309559 -198.1972 0 Loop time of 14.9307 on 1 procs for 603 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.197088879 -198.197195652 -198.197195652 Force two-norm initial, final = 0.181262 5.19265e-05 Force max component initial, final = 0.127033 3.79263e-05 Final line search alpha, max atom move = 1 3.79263e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.634 | 13.634 | 13.634 | 0.0 | 91.31 Neigh | 0.38439 | 0.38439 | 0.38439 | 0.0 | 2.57 Comm | 0.19398 | 0.19398 | 0.19398 | 0.0 | 1.30 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.0012944 | 0.0012944 | 0.0012944 | 0.0 | 0.01 Other | | 0.717 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 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 : 1467270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467270 -198.19006 -198.19006 2.346147 -16.000148 10.351346 12.687243 -198.19006 0 1467300 -198.19008 -198.19008 0.21231792 0.44305452 -0.10588932 0.29978855 -198.19008 0 1467400 -198.19009 -198.19009 -0.032148226 -0.038315886 -0.059982994 0.0018542035 -198.19009 0 1467500 -198.19009 -198.19009 -0.041882063 -0.075558418 -0.022835187 -0.027252583 -198.19009 0 1467600 -198.19009 -198.19009 -0.032863986 -0.083098854 0.024716136 -0.040209241 -198.19009 0 1467700 -198.19009 -198.19009 0.0048270149 0.0071521512 0.0051277909 0.0022011026 -198.19009 0 1467800 -198.19009 -198.19009 -0.00057926606 -0.00058790039 -0.008301856 0.0071519582 -198.19009 0 1467900 -198.19009 -198.19009 -0.0062210831 -0.0074818406 -0.005428255 -0.0057531537 -198.19009 0 1468000 -198.19009 -198.19009 0.00083834667 -0.0056286869 0.020147607 -0.01200388 -198.19009 0 1468100 -198.19009 -198.19009 -0.00023678395 -0.0002190086 -0.00025334037 -0.00023800287 -198.19009 0 1468200 -198.19009 -198.19009 -1.2870549e-05 -2.2765502e-05 -2.416251e-06 -1.3429895e-05 -198.19009 0 1468300 -198.19009 -198.19009 -1.607655e-07 -1.7480687e-07 -1.2018677e-07 -1.8730286e-07 -198.19009 0 1468400 -198.19009 -198.19009 -3.5637028e-07 -5.2200651e-08 -5.1540337e-07 -5.0150682e-07 -198.19009 0 1468500 -198.19009 -198.19009 1.29626e-07 2.2648463e-08 2.8918704e-07 7.7042501e-08 -198.19009 0 1468600 -198.19009 -198.19009 -1.6858541e-08 -7.2883698e-08 -3.0753543e-07 3.2984351e-07 -198.19009 0 1468700 -198.19009 -198.19009 -1.4270367e-11 1.0045034e-09 -6.6036403e-10 -3.8695047e-10 -198.19009 0 1468800 -198.19009 -198.19009 3.2087114e-09 -1.3352592e-09 6.5911616e-09 4.3702317e-09 -198.19009 0 1468883 -198.19009 -198.19009 -4.2251272e-09 -3.5405774e-09 -3.9321386e-09 -5.2026657e-09 -198.19009 0 Loop time of 39.4714 on 1 procs for 1613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190056392 -198.190087615 -198.190087615 Force two-norm initial, final = 0.0938796 3.04834e-11 Force max component initial, final = 0.0651892 2.11965e-11 Final line search alpha, max atom move = 1 2.11965e-11 Iterations, force evaluations = 1613 3225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.074 | 37.074 | 37.074 | 0.0 | 93.93 Neigh | 0.15124 | 0.15124 | 0.15124 | 0.0 | 0.38 Comm | 0.72874 | 0.72874 | 0.72874 | 0.0 | 1.85 Output | 0.00077581 | 0.00077581 | 0.00077581 | 0.0 | 0.00 Modify | 0.0040243 | 0.0040243 | 0.0040243 | 0.0 | 0.01 Other | | 1.513 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1468883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468883 -198.19004 -198.19004 0.48737268 0.7201475 -0.0074601118 0.74943064 -198.19004 0 1468900 -198.19004 -198.19004 -0.21104779 -0.14624642 -0.26256776 -0.22432919 -198.19004 0 1469000 -198.19004 -198.19004 -0.017713015 -0.017358295 -0.026524192 -0.0092565577 -198.19004 0 1469100 -198.19004 -198.19004 -0.020693249 -0.032432894 -0.027458817 -0.0021880367 -198.19004 0 1469200 -198.19004 -198.19004 -0.010198457 -0.0052738978 -0.018652514 -0.0066689576 -198.19004 0 1469300 -198.19004 -198.19004 0.00018284083 2.6671211e-05 0.00021371511 0.00030813615 -198.19004 0 1469400 -198.19004 -198.19004 1.2063422e-07 2.1645288e-07 -1.6452743e-07 3.0997721e-07 -198.19004 0 1469500 -198.19004 -198.19004 1.0207382e-07 1.9219724e-07 5.7009109e-08 5.7015108e-08 -198.19004 0 1469562 -198.19004 -198.19004 7.7719414e-10 1.683852e-09 1.736697e-09 -1.0889666e-09 -198.19004 0 Loop time of 16.5581 on 1 procs for 679 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190037799 -198.19003964 -198.19003964 Force two-norm initial, final = 0.00508019 2.05557e-11 Force max component initial, final = 0.00305346 7.07599e-12 Final line search alpha, max atom move = 1 7.07599e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.533 | 15.533 | 15.533 | 0.0 | 93.81 Neigh | 0.022062 | 0.022062 | 0.022062 | 0.0 | 0.13 Comm | 0.18299 | 0.18299 | 0.18299 | 0.0 | 1.11 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.0015802 | 0.0015802 | 0.0015802 | 0.0 | 0.01 Other | | 0.8179 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469562 -198.19709 -198.19709 -2.9246729 14.202942 -10.850643 -12.126317 -198.19709 0 1469600 -198.19711 -198.19711 0.39549079 1.5101729 -0.88885594 0.56515542 -198.19711 0 1469700 -198.19712 -198.19712 0.12645989 0.17810011 -0.31702234 0.5183019 -198.19712 0 1469800 -198.19712 -198.19712 0.065140359 0.071491328 0.061729516 0.062200234 -198.19712 0 1469900 -198.19712 -198.19712 -0.020753871 -0.015954459 -0.072539385 0.026232231 -198.19712 0 1470000 -198.19712 -198.19712 2.9484781e-05 -0.00034329223 -0.00046910686 0.00090085343 -198.19712 0 1470100 -198.19712 -198.19712 -0.0053403348 -0.0057913524 -0.0058335617 -0.0043960905 -198.19712 0 1470200 -198.19712 -198.19712 -0.0039664878 -0.0021515383 -0.0041718731 -0.0055760521 -198.19712 0 1470300 -198.19712 -198.19712 0.00022495261 0.00029582203 0.00017528829 0.0002037475 -198.19712 0 1470400 -198.19712 -198.19712 -1.6432761e-05 -2.092176e-05 -1.7214437e-05 -1.1162085e-05 -198.19712 0 1470500 -198.19712 -198.19712 -6.5603436e-09 5.3471115e-07 -7.3622301e-07 1.8183083e-07 -198.19712 0 1470600 -198.19712 -198.19712 1.6593134e-07 2.5866347e-07 -9.1389141e-08 3.3051968e-07 -198.19712 0 1470616 -198.19712 -198.19712 -3.2420637e-08 -1.8018393e-09 -6.3396499e-08 -3.2063572e-08 -198.19712 0 Loop time of 25.787 on 1 procs for 1054 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19709073 -198.19711995 -198.19711995 Force two-norm initial, final = 0.0885866 2.95775e-10 Force max component initial, final = 0.0578682 2.5831e-10 Final line search alpha, max atom move = 1 2.5831e-10 Iterations, force evaluations = 1054 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.344 | 24.344 | 24.344 | 0.0 | 94.40 Neigh | 0.23136 | 0.23136 | 0.23136 | 0.0 | 0.90 Comm | 0.25076 | 0.25076 | 0.25076 | 0.0 | 0.97 Output | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.00 Modify | 0.0023646 | 0.0023646 | 0.0023646 | 0.0 | 0.01 Other | | 0.9578 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1470616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470616 -198.2105 -198.2105 -5.0275319 28.703404 -20.650242 -23.135758 -198.2105 0 1470700 -198.2106 -198.2106 -0.82095208 -1.2724654 1.0050816 -2.1954725 -198.2106 0 1470800 -198.2106 -198.2106 0.035174872 0.19188623 -0.069532146 -0.016829466 -198.2106 0 1470900 -198.21061 -198.21061 0.31730534 0.16199373 0.21440918 0.5755131 -198.21061 0 1471000 -198.21061 -198.21061 0.057388214 0.038181312 0.040521848 0.093461483 -198.21061 0 1471100 -198.21061 -198.21061 0.0050255799 0.00017466426 0.001957334 0.012944741 -198.21061 0 1471200 -198.21061 -198.21061 0.025484102 0.024653639 0.030465693 0.021332972 -198.21061 0 1471211 -198.21061 -198.21061 0.000819788 0.0031158583 0.00039864655 -0.0010551409 -198.21061 0 Loop time of 15.1411 on 1 procs for 595 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.210504264 -198.210605439 -198.210605439 Force two-norm initial, final = 0.17319 2.75919e-05 Force max component initial, final = 0.116946 1.26923e-05 Final line search alpha, max atom move = 1 1.26923e-05 Iterations, force evaluations = 595 1190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.557 | 13.557 | 13.557 | 0.0 | 89.54 Neigh | 0.55754 | 0.55754 | 0.55754 | 0.0 | 3.68 Comm | 0.17983 | 0.17983 | 0.17983 | 0.0 | 1.19 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.013549 | 0.013549 | 0.013549 | 0.0 | 0.09 Other | | 0.8328 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1471211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471211 -198.22892 -198.22892 -6.6320306 42.036692 -30.238792 -31.693992 -198.22892 0 1471300 -198.22911 -198.22911 0.3539185 0.60895201 -0.0058586223 0.45866212 -198.22911 0 1471400 -198.22911 -198.22911 -0.17994074 -0.86639309 -0.45149524 0.7780661 -198.22911 0 1471500 -198.22911 -198.22911 0.49411158 0.33237392 0.31767724 0.83228357 -198.22911 0 1471600 -198.22911 -198.22911 -0.0070700355 0.055310122 -0.15797225 0.081452026 -198.22911 0 1471700 -198.22911 -198.22911 0.0027393064 0.0089633868 0.0075975476 -0.0083430153 -198.22911 0 1471800 -198.22911 -198.22911 0.0093082328 0.0029272324 0.010088121 0.014909346 -198.22911 0 1471900 -198.22911 -198.22911 -0.0051875045 -0.011997676 -0.0082810135 0.0047161757 -198.22911 0 1472000 -198.22911 -198.22911 -0.00021211424 0.00016714279 -0.00062967123 -0.00017381429 -198.22911 0 1472011 -198.22911 -198.22911 0.0002713584 0.00046352294 3.9358702e-05 0.00031119355 -198.22911 0 Loop time of 20.1212 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.228918006 -198.229113182 -198.229113182 Force two-norm initial, final = 0.248686 2.57025e-06 Force max component initial, final = 0.171262 1.88788e-06 Final line search alpha, max atom move = 1 1.88788e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.453 | 18.453 | 18.453 | 0.0 | 91.71 Neigh | 0.54219 | 0.54219 | 0.54219 | 0.0 | 2.69 Comm | 0.28515 | 0.28515 | 0.28515 | 0.0 | 1.42 Output | 0.016631 | 0.016631 | 0.016631 | 0.0 | 0.08 Modify | 0.018201 | 0.018201 | 0.018201 | 0.0 | 0.09 Other | | 0.8055 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1472011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472011 -198.25034 -198.25034 -7.5623724 52.732834 -39.378071 -36.04188 -198.25034 0 1472100 -198.2506 -198.2506 -0.91206748 0.68347705 -3.1378403 -0.28183922 -198.2506 0 1472200 -198.25061 -198.25061 -0.43937993 -0.30383614 0.31214186 -1.3264455 -198.25061 0 1472300 -198.25061 -198.25061 -0.067764093 -0.085734043 -0.10458965 -0.012968589 -198.25061 0 1472400 -198.25061 -198.25061 -0.01283585 -0.029113428 0.013614218 -0.023008341 -198.25061 0 1472500 -198.25061 -198.25061 -0.014064947 -0.029860359 -0.031099017 0.018764535 -198.25061 0 1472600 -198.25061 -198.25061 -0.0096038449 -0.00091960944 0.0038783566 -0.031770282 -198.25061 0 1472700 -198.25061 -198.25061 -0.0037603293 -0.010395922 -0.010624672 0.009739606 -198.25061 0 1472800 -198.25061 -198.25061 0.0018122254 0.0056283982 -0.0011302247 0.00093850271 -198.25061 0 1472900 -198.25061 -198.25061 -1.8822243e-05 0.00085726862 -0.00064591536 -0.00026781998 -198.25061 0 1473000 -198.25061 -198.25061 3.1681122e-06 -3.1662085e-05 3.4550869e-05 6.6155533e-06 -198.25061 0 1473100 -198.25061 -198.25061 4.0751707e-08 3.7653803e-08 5.9205459e-08 2.5395858e-08 -198.25061 0 1473200 -198.25061 -198.25061 4.636461e-09 4.9360358e-09 -4.0872777e-09 1.3060625e-08 -198.25061 0 1473300 -198.25061 -198.25061 6.4544104e-10 1.4380931e-09 1.0135564e-10 3.968744e-10 -198.25061 0 1473305 -198.25061 -198.25061 -2.5705375e-09 -4.6132713e-09 2.4440163e-10 -3.3427428e-09 -198.25061 0 Loop time of 32.6058 on 1 procs for 1294 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.250335161 -198.250609957 -198.250609957 Force two-norm initial, final = 0.307144 2.61436e-11 Force max component initial, final = 0.214827 1.87867e-11 Final line search alpha, max atom move = 1 1.87867e-11 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.584 | 29.584 | 29.584 | 0.0 | 90.73 Neigh | 0.90284 | 0.90284 | 0.90284 | 0.0 | 2.77 Comm | 0.56645 | 0.56645 | 0.56645 | 0.0 | 1.74 Output | 0.01285 | 0.01285 | 0.01285 | 0.0 | 0.04 Modify | 0.019794 | 0.019794 | 0.019794 | 0.0 | 0.06 Other | | 1.52 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473305 -198.27206 -198.27206 -5.8155521 61.98306 -46.561582 -32.868134 -198.27206 0 1473400 -198.27234 -198.27234 1.65145 0.30539797 3.5521892 1.0967629 -198.27234 0 1473500 -198.27235 -198.27235 -0.70104998 -0.2606791 -0.69988292 -1.1425879 -198.27235 0 1473600 -198.27235 -198.27235 0.079772498 -0.5716357 -0.19987015 1.0108233 -198.27235 0 1473700 -198.27235 -198.27235 0.14372693 0.054435277 0.067921811 0.30882371 -198.27235 0 1473800 -198.27235 -198.27235 -0.065677096 -0.015905075 -0.16110318 -0.020023035 -198.27235 0 1473882 -198.27235 -198.27235 0.0037197706 0.0022298289 0.002448877 0.0064806059 -198.27235 0 Loop time of 14.873 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.272059692 -198.272349635 -198.272349635 Force two-norm initial, final = 0.344321 3.34242e-05 Force max component initial, final = 0.252492 2.64014e-05 Final line search alpha, max atom move = 1 2.64014e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.333 | 13.333 | 13.333 | 0.0 | 89.64 Neigh | 0.61092 | 0.61092 | 0.61092 | 0.0 | 4.11 Comm | 0.26691 | 0.26691 | 0.26691 | 0.0 | 1.79 Output | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.00 Modify | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.01 Other | | 0.6609 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 106 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 : 1473882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473882 -198.29078 -198.29078 -6.8240187 65.736061 -53.460129 -32.747988 -198.29078 0 1473900 -198.29101 -198.29101 1.6396443 -3.8289182 1.1074536 7.6403975 -198.29101 0 1474000 -198.29105 -198.29105 -1.0207715 -0.87615312 -0.59094963 -1.5952117 -198.29105 0 1474100 -198.29105 -198.29105 -0.30668345 -0.036936642 -0.10059728 -0.78251643 -198.29105 0 1474200 -198.29105 -198.29105 -0.3261615 -0.10690523 -0.12050814 -0.75107112 -198.29105 0 1474300 -198.29105 -198.29105 -0.019751845 -0.019312894 -0.015810184 -0.024132456 -198.29105 0 1474400 -198.29105 -198.29105 -0.013785689 -0.042163061 -0.045571157 0.04637715 -198.29105 0 1474500 -198.29105 -198.29105 0.00095778501 0.0041292689 0.0097122174 -0.010968131 -198.29105 0 1474600 -198.29105 -198.29105 -0.0067907528 -0.00091853082 -0.01280513 -0.006648598 -198.29105 0 1474700 -198.29105 -198.29105 -3.1496168e-07 -8.3505353e-07 2.7998397e-07 -3.898155e-07 -198.29105 0 1474800 -198.29105 -198.29105 -1.5998434e-09 1.2892717e-09 -2.2023926e-09 -3.8864092e-09 -198.29105 0 1474853 -198.29105 -198.29105 9.5722995e-10 3.141842e-10 5.1031198e-10 2.0471937e-09 -198.29105 0 Loop time of 24.4335 on 1 procs for 971 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.290784696 -198.291050781 -198.291050781 Force two-norm initial, final = 0.37094 3.13324e-11 Force max component initial, final = 0.267767 8.3396e-12 Final line search alpha, max atom move = 1 8.3396e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.287 | 22.287 | 22.287 | 0.0 | 91.21 Neigh | 0.75673 | 0.75673 | 0.75673 | 0.0 | 3.10 Comm | 0.43077 | 0.43077 | 0.43077 | 0.0 | 1.76 Output | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.00 Modify | 0.0021739 | 0.0021739 | 0.0021739 | 0.0 | 0.01 Other | | 0.9564 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 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 : 1474853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474853 -198.30276 -198.30276 -2.5205023 67.282292 -57.250429 -17.59337 -198.30276 0 1474900 -198.30292 -198.30292 0.7401787 -2.5476688 3.3219038 1.4463012 -198.30292 0 1475000 -198.30292 -198.30292 0.062403094 0.18636302 0.21727801 -0.21643174 -198.30292 0 1475100 -198.30292 -198.30292 -0.029151195 -0.01867506 -0.019713163 -0.049065363 -198.30292 0 1475200 -198.30292 -198.30292 -0.014061155 -0.0075736989 -0.018842345 -0.015767422 -198.30292 0 1475300 -198.30292 -198.30292 -0.0068343648 -0.0012533176 -0.0041617434 -0.015088033 -198.30292 0 1475400 -198.30292 -198.30292 0.0024698643 0.0072384783 7.387639e-05 9.7238178e-05 -198.30292 0 1475500 -198.30292 -198.30292 -0.0042058365 -0.0073272684 -0.0035697035 -0.0017205374 -198.30292 0 1475600 -198.30292 -198.30292 -0.00023625689 -0.0073574893 0.0023109518 0.0043377668 -198.30292 0 1475700 -198.30292 -198.30292 -1.4185571e-06 3.1740026e-06 -2.3783289e-06 -5.0513451e-06 -198.30292 0 1475709 -198.30292 -198.30292 1.1398408e-05 -1.9874229e-06 2.6559165e-05 9.6234817e-06 -198.30292 0 Loop time of 21.0031 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.302755337 -198.302922336 -198.302922336 Force two-norm initial, final = 0.367283 1.20909e-07 Force max component initial, final = 0.27405 1.08217e-07 Final line search alpha, max atom move = 1 1.08217e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.598 | 19.598 | 19.598 | 0.0 | 93.31 Neigh | 0.34569 | 0.34569 | 0.34569 | 0.0 | 1.65 Comm | 0.22901 | 0.22901 | 0.22901 | 0.0 | 1.09 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.00 Modify | 0.018179 | 0.018179 | 0.018179 | 0.0 | 0.09 Other | | 0.8119 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 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 : 1475709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475709 -198.30435 -198.30435 -0.95830585 61.79271 -59.670174 -4.9974536 -198.30435 0 1475800 -198.30445 -198.30445 0.0092094955 0.095224472 -0.0059964939 -0.061599491 -198.30445 0 1475900 -198.30445 -198.30445 0.0081890538 0.011787629 0.013902394 -0.0011228617 -198.30445 0 1476000 -198.30445 -198.30445 -0.0045212157 -0.0010232447 -0.0026034507 -0.0099369515 -198.30445 0 1476100 -198.30445 -198.30445 0.00066365191 -0.007765323 0.0029730271 0.0067832516 -198.30445 0 1476200 -198.30445 -198.30445 0.00080854111 0.0019323008 -0.00082260869 0.0013159313 -198.30445 0 1476277 -198.30445 -198.30445 -9.6543527e-07 -1.4008043e-05 -5.2392471e-07 1.1635662e-05 -198.30445 0 Loop time of 13.8371 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.304352567 -198.304453476 -198.304453476 Force two-norm initial, final = 0.350503 1.86716e-06 Force max component initial, final = 0.251685 4.61842e-07 Final line search alpha, max atom move = 0.5 2.30921e-07 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.074 | 13.074 | 13.074 | 0.0 | 94.49 Neigh | 0.052126 | 0.052126 | 0.052126 | 0.0 | 0.38 Comm | 0.21133 | 0.21133 | 0.21133 | 0.0 | 1.53 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.0012221 | 0.0012221 | 0.0012221 | 0.0 | 0.01 Other | | 0.4979 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1476277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476277 -198.2924 -198.2924 3.1550221 50.050722 -61.133244 20.547588 -198.2924 0 1476300 -198.29255 -198.29255 1.1251796 -0.11467665 -0.4328118 3.9230272 -198.29255 0 1476400 -198.29256 -198.29256 0.2746755 0.40804619 0.1482889 0.26769141 -198.29256 0 1476500 -198.29256 -198.29256 0.12883749 0.056614236 0.032984118 0.29691413 -198.29256 0 1476600 -198.29256 -198.29256 0.15947087 0.091138298 0.076694331 0.31057998 -198.29256 0 1476700 -198.29256 -198.29256 -0.1703246 -0.1333295 -0.10277124 -0.27487305 -198.29256 0 1476800 -198.29256 -198.29256 0.0082066269 0.033928895 0.031866963 -0.041175977 -198.29256 0 1476900 -198.29256 -198.29256 0.025284972 0.016899426 0.014975835 0.043979655 -198.29256 0 1477000 -198.29256 -198.29256 -0.03721579 -0.031278451 -0.046096459 -0.034272459 -198.29256 0 1477100 -198.29256 -198.29256 0.00036738924 0.0017458715 -0.00022995236 -0.00041375141 -198.29256 0 1477200 -198.29256 -198.29256 0.0001406825 0.00045434794 -0.00057870123 0.0005464008 -198.29256 0 1477245 -198.29256 -198.29256 -0.00021176078 -0.00019775443 -0.00030908239 -0.00012844553 -198.29256 0 Loop time of 23.8276 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.292399156 -198.29255966 -198.29255966 Force two-norm initial, final = 0.332997 1.6292e-06 Force max component initial, final = 0.248997 1.25942e-06 Final line search alpha, max atom move = 1 1.25942e-06 Iterations, force evaluations = 968 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.15 | 22.15 | 22.15 | 0.0 | 92.96 Neigh | 0.32363 | 0.32363 | 0.32363 | 0.0 | 1.36 Comm | 0.39622 | 0.39622 | 0.39622 | 0.0 | 1.66 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 0.01 Other | | 0.9549 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477245 -198.26479 -198.26479 8.8076446 38.566732 -58.625305 46.481507 -198.26479 0 1477300 -198.26522 -198.26522 -0.30075102 1.8956663 1.2246071 -4.0225265 -198.26522 0 1477400 -198.26525 -198.26525 1.3894229 0.65483849 2.35778 1.1556503 -198.26525 0 1477500 -198.26525 -198.26525 0.25812982 0.1101767 0.13649229 0.52772047 -198.26525 0 1477600 -198.26525 -198.26525 0.0020934765 -0.023367211 -0.074442145 0.10408978 -198.26525 0 1477700 -198.26525 -198.26525 -0.019717889 -0.025977978 -0.030975983 -0.0021997065 -198.26525 0 1477800 -198.26525 -198.26525 0.0095343148 0.0094520407 0.0073489799 0.011801924 -198.26525 0 1477900 -198.26525 -198.26525 5.7165911e-05 -0.00033865797 -0.00042749866 0.00093765436 -198.26525 0 1478000 -198.26525 -198.26525 -3.6876132e-05 -3.7556774e-05 -3.7039513e-05 -3.6032108e-05 -198.26525 0 1478100 -198.26525 -198.26525 -6.52202e-08 -1.8284192e-07 -1.187074e-07 1.0588872e-07 -198.26525 0 1478200 -198.26525 -198.26525 2.809802e-09 3.3445554e-09 4.2080623e-09 8.7678824e-10 -198.26525 0 1478228 -198.26525 -198.26525 -7.2697444e-10 -7.475249e-10 1.7020902e-09 -3.1354886e-09 -198.26525 0 Loop time of 24.5495 on 1 procs for 983 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.264786487 -198.265249366 -198.265249366 Force two-norm initial, final = 0.345164 1.5172e-11 Force max component initial, final = 0.23879 1.27704e-11 Final line search alpha, max atom move = 1 1.27704e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.069 | 22.069 | 22.069 | 0.0 | 89.89 Neigh | 1.0185 | 1.0185 | 1.0185 | 0.0 | 4.15 Comm | 0.44918 | 0.44918 | 0.44918 | 0.0 | 1.83 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0022154 | 0.0022154 | 0.0022154 | 0.0 | 0.01 Other | | 1.011 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 123 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 : 1478228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478228 -198.22139 -198.22139 12.245494 20.31495 -54.846498 71.268031 -198.22139 0 1478300 -198.22228 -198.22228 -3.014021 -3.5151632 -1.2968727 -4.2300271 -198.22228 0 1478400 -198.22233 -198.22233 0.11750399 1.7644791 -1.2324552 -0.17951191 -198.22233 0 1478500 -198.22235 -198.22235 -0.32152355 -0.068746223 0.10343507 -0.99925949 -198.22235 0 1478600 -198.22235 -198.22235 0.21423762 0.21619963 0.21427105 0.21224217 -198.22235 0 1478700 -198.22235 -198.22235 0.31358978 0.50556155 0.57589729 -0.14068951 -198.22235 0 1478800 -198.22235 -198.22235 0.066374079 0.33697138 0.35778725 -0.49563639 -198.22235 0 1478900 -198.22235 -198.22235 0.29982801 0.16989681 0.26766363 0.46192358 -198.22235 0 1479000 -198.22235 -198.22235 0.012741972 -0.13200637 0.17971745 -0.009485165 -198.22235 0 1479100 -198.22235 -198.22235 -0.017759486 -0.024067837 -0.031259266 0.0020486455 -198.22235 0 1479200 -198.22235 -198.22235 -0.0029896401 -0.0049250391 -0.00090260763 -0.0031412736 -198.22235 0 1479300 -198.22235 -198.22235 -0.00018777885 0.0017144929 7.6244997e-05 -0.0023540744 -198.22235 0 1479400 -198.22235 -198.22235 -1.9782857e-05 -0.0001101239 -0.00012125478 0.00017203011 -198.22235 0 1479500 -198.22235 -198.22235 -2.1616813e-08 -5.1230325e-06 2.2039691e-06 2.8542129e-06 -198.22235 0 1479600 -198.22235 -198.22235 -1.2385063e-08 -1.4485985e-08 -8.2450299e-09 -1.4424175e-08 -198.22235 0 1479700 -198.22235 -198.22235 6.781364e-08 1.178789e-07 1.9469018e-08 6.6093006e-08 -198.22235 0 1479800 -198.22235 -198.22235 2.3600503e-10 -1.47574e-09 2.9984762e-09 -8.1472113e-10 -198.22235 0 1479879 -198.22235 -198.22235 2.0776097e-11 -1.1278e-09 -1.3104756e-09 2.5006039e-09 -198.22235 0 Loop time of 41.5192 on 1 procs for 1651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.221385156 -198.222349014 -198.222349014 Force two-norm initial, final = 0.380795 1.49944e-11 Force max component initial, final = 0.290339 1.01853e-11 Final line search alpha, max atom move = 1 1.01853e-11 Iterations, force evaluations = 1651 3302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.957 | 37.957 | 37.957 | 0.0 | 91.42 Neigh | 1.2825 | 1.2825 | 1.2825 | 0.0 | 3.09 Comm | 0.65641 | 0.65641 | 0.65641 | 0.0 | 1.58 Output | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.00 Modify | 0.032095 | 0.032095 | 0.032095 | 0.0 | 0.08 Other | | 1.591 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 212 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479879 -198.16344 -198.16344 20.775324 5.4067961 -48.904279 105.82345 -198.16344 0 1479900 -198.1649 -198.1649 -13.045291 -16.024948 -6.8746012 -16.236323 -198.1649 0 1480000 -198.16514 -198.16514 0.15575055 0.84432357 -0.79885427 0.42178234 -198.16514 0 1480100 -198.16519 -198.16519 2.3531879 4.1486156 1.8825623 1.0283857 -198.16519 0 1480200 -198.16519 -198.16519 -0.43108271 -0.47609235 -0.26524036 -0.55191543 -198.16519 0 1480300 -198.16519 -198.16519 -0.087775416 -0.059259146 -0.042267608 -0.16179949 -198.16519 0 1480400 -198.16519 -198.16519 -0.091090815 -0.072767186 -0.074191867 -0.12631339 -198.16519 0 1480500 -198.16519 -198.16519 -0.038582134 0.59880747 -0.093123263 -0.62143061 -198.16519 0 1480600 -198.16519 -198.16519 0.032319237 -0.00049542666 0.085168225 0.012284911 -198.16519 0 1480700 -198.16519 -198.16519 -0.043254852 -0.066661711 -0.04430305 -0.018799796 -198.16519 0 1480800 -198.16519 -198.16519 0.0013851829 0.001234934 0.0013659124 0.0015547023 -198.16519 0 1480900 -198.16519 -198.16519 9.8256836e-07 4.497214e-07 4.2726367e-09 2.493711e-06 -198.16519 0 1481000 -198.16519 -198.16519 -3.9405862e-09 -1.2830761e-08 -1.0841402e-08 1.1850404e-08 -198.16519 0 1481100 -198.16519 -198.16519 1.3631302e-09 4.0662029e-09 8.7576989e-09 -8.7345112e-09 -198.16519 0 1481200 -198.16519 -198.16519 -7.7902555e-09 -2.4945241e-08 -2.5907219e-09 4.1651962e-09 -198.16519 0 1481300 -198.16519 -198.16519 1.4127043e-08 -2.8918251e-09 -1.0484219e-08 5.5757173e-08 -198.16519 0 1481400 -198.16519 -198.16519 1.4007067e-09 3.2544763e-09 -4.4238039e-10 1.3900242e-09 -198.16519 0 1481500 -198.16519 -198.16519 2.7266964e-10 -3.0269708e-10 -8.8258054e-10 2.0032865e-09 -198.16519 0 1481514 -198.16519 -198.16519 -4.9910221e-10 -5.8532951e-10 -4.5849983e-10 -4.534773e-10 -198.16519 0 Loop time of 41.0176 on 1 procs for 1635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.163439221 -198.165192202 -198.165192202 Force two-norm initial, final = 0.482991 3.76851e-12 Force max component initial, final = 0.43116 2.38527e-12 Final line search alpha, max atom move = 1 2.38527e-12 Iterations, force evaluations = 1635 3270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.256 | 37.256 | 37.256 | 0.0 | 90.83 Neigh | 1.4871 | 1.4871 | 1.4871 | 0.0 | 3.63 Comm | 0.64796 | 0.64796 | 0.64796 | 0.0 | 1.58 Output | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.00 Modify | 0.019703 | 0.019703 | 0.019703 | 0.0 | 0.05 Other | | 1.606 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 222 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481514 -198.09407 -198.09407 23.908678 -12.943821 -42.581899 127.25176 -198.09407 0 1481600 -198.09647 -198.09647 -2.9094427 -6.4668107 -1.0676283 -1.193889 -198.09647 0 1481700 -198.09653 -198.09653 0.38219245 -0.11673866 1.0082902 0.25502586 -198.09653 0 1481800 -198.09655 -198.09655 1.1705126 1.5363998 0.8248471 1.1502908 -198.09655 0 1481900 -198.09655 -198.09655 -0.26026425 -0.28258008 -0.37910815 -0.11910451 -198.09655 0 1482000 -198.09655 -198.09655 -0.026793702 -0.1449559 -0.19291618 0.25749098 -198.09655 0 1482100 -198.09655 -198.09655 0.052865776 0.060933127 0.062001276 0.035662925 -198.09655 0 1482200 -198.09655 -198.09655 -0.10689135 -0.064168184 -0.062684094 -0.19382176 -198.09655 0 1482300 -198.09655 -198.09655 -0.0061581368 -0.035441793 -0.037736985 0.054704368 -198.09655 0 1482400 -198.09655 -198.09655 -0.038080881 -0.0020412354 -0.08464112 -0.027560287 -198.09655 0 1482500 -198.09655 -198.09655 -0.0045458055 -0.0030567763 -0.0061565372 -0.0044241031 -198.09655 0 1482600 -198.09655 -198.09655 -0.00029527957 -0.0039945378 0.0047034416 -0.0015947425 -198.09655 0 1482663 -198.09655 -198.09655 -5.2550129e-06 -1.1645613e-05 1.6990563e-06 -5.8184822e-06 -198.09655 0 Loop time of 29.4576 on 1 procs for 1149 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.094070867 -198.096549894 -198.096549894 Force two-norm initial, final = 0.558861 6.9784e-08 Force max component initial, final = 0.518559 4.74721e-08 Final line search alpha, max atom move = 1 4.74721e-08 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.233 | 26.233 | 26.233 | 0.0 | 89.05 Neigh | 1.5884 | 1.5884 | 1.5884 | 0.0 | 5.39 Comm | 0.48569 | 0.48569 | 0.48569 | 0.0 | 1.65 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.0024834 | 0.0024834 | 0.0024834 | 0.0 | 0.01 Other | | 1.148 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 236 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482663 -198.01709 -198.01709 28.359393 -26.507622 -35.724435 147.31024 -198.01709 0 1482700 -198.02001 -198.02001 -1.7155428 0.83209239 -12.178705 6.1999837 -198.02001 0 1482800 -198.02017 -198.02017 0.3289609 0.50799146 1.2697033 -0.79081212 -198.02017 0 1482900 -198.0202 -198.0202 0.16013759 -0.1680124 0.19527595 0.45314923 -198.0202 0 1483000 -198.0202 -198.0202 -0.21966262 -0.24852347 -0.01336092 -0.39710348 -198.0202 0 1483100 -198.0202 -198.0202 0.12957945 0.19320182 0.18821496 0.0073215566 -198.0202 0 1483200 -198.0202 -198.0202 0.17961129 0.30662946 0.32023087 -0.088026465 -198.0202 0 1483300 -198.0202 -198.0202 -0.046647793 -0.081499671 -0.025986851 -0.032456856 -198.0202 0 1483400 -198.0202 -198.0202 -0.42465357 -0.41028845 -0.66885854 -0.19481371 -198.0202 0 1483500 -198.0202 -198.0202 -0.051839386 -0.071267582 -0.1986093 0.11435872 -198.0202 0 1483600 -198.0202 -198.0202 0.14205062 0.036700567 0.15657127 0.23288002 -198.0202 0 1483700 -198.0202 -198.0202 0.086407666 0.013734627 0.1345946 0.11089377 -198.0202 0 1483800 -198.0202 -198.0202 -0.060395114 -0.034942411 -0.029466327 -0.1167766 -198.0202 0 1483900 -198.0202 -198.0202 -0.055797785 -0.029916493 -0.032336373 -0.10514049 -198.0202 0 1484000 -198.0202 -198.0202 0.064860644 0.11058906 0.12551135 -0.041518474 -198.0202 0 1484100 -198.0202 -198.0202 0.046375585 0.045468405 0.022570211 0.071088138 -198.0202 0 1484200 -198.0202 -198.0202 -0.080430573 -0.033077255 -0.051520577 -0.15669389 -198.0202 0 1484300 -198.0202 -198.0202 0.035684254 0.04730042 0.034808197 0.024944145 -198.0202 0 1484400 -198.0202 -198.0202 0.0059334368 -0.0020197079 0.010328202 0.0094918167 -198.0202 0 1484500 -198.0202 -198.0202 4.9291527e-05 0.00052982779 -0.0021326615 0.0017507083 -198.0202 0 1484600 -198.0202 -198.0202 -0.066936211 -0.039013868 -0.020035689 -0.14175908 -198.0202 0 1484700 -198.0202 -198.0202 -0.044576568 -0.025465145 -0.028669129 -0.07959543 -198.0202 0 1484800 -198.0202 -198.0202 -0.0056115592 -0.0032436807 -0.0097564318 -0.0038345651 -198.0202 0 1484840 -198.0202 -198.0202 -0.0022120929 0.0060507322 0.0045415431 -0.017228554 -198.0202 0 Loop time of 54.1598 on 1 procs for 2177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.017093567 -198.02020263 -198.02020263 Force two-norm initial, final = 0.637742 7.71172e-05 Force max component initial, final = 0.600426 7.02008e-05 Final line search alpha, max atom move = 1 7.02008e-05 Iterations, force evaluations = 2177 4354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.014 | 50.014 | 50.014 | 0.0 | 92.35 Neigh | 1.1186 | 1.1186 | 1.1186 | 0.0 | 2.07 Comm | 0.87747 | 0.87747 | 0.87747 | 0.0 | 1.62 Output | 0.0010083 | 0.0010083 | 0.0010083 | 0.0 | 0.00 Modify | 0.0045772 | 0.0045772 | 0.0045772 | 0.0 | 0.01 Other | | 2.144 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 186 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 : 1484840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484840 -197.93675 -197.93675 29.129211 -38.284994 -29.64068 155.31331 -197.93675 0 1484900 -197.93991 -197.93991 -0.11571953 -6.2441224 -4.0568944 9.9538582 -197.93991 0 1485000 -197.94009 -197.94009 -2.0563664 -1.8037017 -0.8027163 -3.5626812 -197.94009 0 1485100 -197.94012 -197.94012 1.712412 0.85680436 1.5696058 2.7108257 -197.94012 0 1485200 -197.94015 -197.94015 0.13129468 0.41486204 0.37842782 -0.39940583 -197.94015 0 1485300 -197.94015 -197.94015 0.19109489 0.060628941 0.016532072 0.49612365 -197.94015 0 1485400 -197.94015 -197.94015 0.15770761 0.035479665 0.058048412 0.37959477 -197.94015 0 1485500 -197.94015 -197.94015 0.19142375 0.072032403 0.038200238 0.4640386 -197.94015 0 1485600 -197.94015 -197.94015 0.16545202 0.33075615 0.22841635 -0.062816439 -197.94015 0 1485700 -197.94015 -197.94015 0.02815426 0.12913228 0.20355332 -0.24822281 -197.94015 0 1485800 -197.94015 -197.94015 -0.06064301 -0.087550597 -0.067166364 -0.027212068 -197.94015 0 1485900 -197.94015 -197.94015 -0.0079821888 0.0058364941 -0.00048369323 -0.029299367 -197.94015 0 1486000 -197.94015 -197.94015 4.4208292e-05 -0.00054305392 0.00031603367 0.00035964512 -197.94015 0 1486100 -197.94015 -197.94015 -8.6963379e-05 -0.00025092255 -0.00013189176 0.00012192418 -197.94015 0 1486200 -197.94015 -197.94015 -1.7531544e-06 -1.540771e-06 -3.4709486e-06 -2.4774354e-07 -197.94015 0 1486300 -197.94015 -197.94015 2.8643398e-08 8.8770874e-08 -1.9928749e-09 -8.4780423e-10 -197.94015 0 1486377 -197.94015 -197.94015 -3.64927e-09 2.8203334e-08 -3.4012004e-08 -5.1391404e-09 -197.94015 0 Loop time of 40.2098 on 1 procs for 1537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.936747857 -197.940152247 -197.940152247 Force two-norm initial, final = 0.674328 1.91647e-10 Force max component initial, final = 0.633164 1.38684e-10 Final line search alpha, max atom move = 1 1.38684e-10 Iterations, force evaluations = 1537 3074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.45 | 35.45 | 35.45 | 0.0 | 88.16 Neigh | 2.6182 | 2.6182 | 2.6182 | 0.0 | 6.51 Comm | 0.66989 | 0.66989 | 0.66989 | 0.0 | 1.67 Output | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.00 Modify | 0.0034077 | 0.0034077 | 0.0034077 | 0.0 | 0.01 Other | | 1.468 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 402 Dangerous builds = 295 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1486377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486377 -197.85675 -197.85675 27.578556 -49.725076 -24.105725 156.56647 -197.85675 0 1486400 -197.85965 -197.85965 2.5978491 4.6354402 4.5961856 -1.4380785 -197.85965 0 1486500 -197.86005 -197.86005 0.82279656 -0.30677485 4.7418914 -1.9667269 -197.86005 0 1486600 -197.86011 -197.86011 -0.28969074 -0.24131863 -0.19848593 -0.42926766 -197.86011 0 1486700 -197.86012 -197.86012 -0.89117851 -0.088391304 -0.76872917 -1.816415 -197.86012 0 1486800 -197.86012 -197.86012 0.073294683 0.0096599009 0.010019726 0.20020442 -197.86012 0 1486900 -197.86012 -197.86012 0.17295485 0.048284091 0.046097789 0.42448267 -197.86012 0 1487000 -197.86012 -197.86012 0.21565471 0.05729657 0.055922032 0.53374553 -197.86012 0 1487100 -197.86012 -197.86012 0.019703718 0.023462194 0.023496951 0.012152009 -197.86012 0 1487200 -197.86012 -197.86012 -0.00038115078 0.01018407 0.010247352 -0.021574874 -197.86012 0 1487300 -197.86012 -197.86012 0.042665915 0.075599781 0.016370103 0.03602786 -197.86012 0 1487400 -197.86012 -197.86012 -0.0054856166 -0.00071900401 -0.0033150789 -0.012422767 -197.86012 0 1487500 -197.86012 -197.86012 -0.0034081662 -0.0017163887 -0.0030864647 -0.0054216453 -197.86012 0 1487600 -197.86012 -197.86012 -0.0041760119 -0.0027504441 -0.0019316745 -0.0078459172 -197.86012 0 1487700 -197.86012 -197.86012 -0.0026261074 -0.0035331975 -0.0021100788 -0.0022350458 -197.86012 0 1487701 -197.86012 -197.86012 0.0011857162 0.00247338 0.0007981569 0.00028561174 -197.86012 0 Loop time of 34.121 on 1 procs for 1324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.85675199 -197.860118575 -197.860118575 Force two-norm initial, final = 0.687962 1.72918e-05 Force max component initial, final = 0.638395 1.00907e-05 Final line search alpha, max atom move = 1 1.00907e-05 Iterations, force evaluations = 1324 2648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.609 | 30.609 | 30.609 | 0.0 | 89.71 Neigh | 1.7136 | 1.7136 | 1.7136 | 0.0 | 5.02 Comm | 0.48087 | 0.48087 | 0.48087 | 0.0 | 1.41 Output | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.00 Modify | 0.0028241 | 0.0028241 | 0.0028241 | 0.0 | 0.01 Other | | 1.314 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 250 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487701 -197.78029 -197.78029 26.610943 -52.841607 -19.042967 151.7174 -197.78029 0 1487800 -197.78324 -197.78324 1.6849223 5.6035471 3.7328257 -4.2816058 -197.78324 0 1487900 -197.78332 -197.78332 1.1709222 0.06720822 0.0035440846 3.4420143 -197.78332 0 1488000 -197.78336 -197.78336 0.068468894 -1.6509448 1.4511401 0.40521142 -197.78336 0 1488100 -197.78337 -197.78337 -0.25935632 -0.045611669 -0.29101327 -0.44144403 -197.78337 0 1488200 -197.78337 -197.78337 -0.010754365 -0.026635386 -0.0097040884 0.0040763801 -197.78337 0 1488300 -197.78337 -197.78337 -0.13877628 0.033787173 -0.14813318 -0.30198283 -197.78337 0 1488400 -197.78337 -197.78337 -0.0016794603 -0.0080959165 -0.0048654329 0.0079229686 -197.78337 0 1488500 -197.78337 -197.78337 -3.9530427e-05 -0.00015737094 -0.00014862453 0.00018740419 -197.78337 0 1488557 -197.78337 -197.78337 1.3362702e-06 1.3627062e-06 1.3419402e-06 1.3041644e-06 -197.78337 0 Loop time of 23.9966 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.780288781 -197.783369184 -197.783369184 Force two-norm initial, final = 0.67027 1.4811e-08 Force max component initial, final = 0.618796 5.56095e-09 Final line search alpha, max atom move = 1 5.56095e-09 Iterations, force evaluations = 856 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.385 | 19.385 | 19.385 | 0.0 | 80.78 Neigh | 3.005 | 3.005 | 3.005 | 0.0 | 12.52 Comm | 0.54376 | 0.54376 | 0.54376 | 0.0 | 2.27 Output | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.00 Modify | 0.0019014 | 0.0019014 | 0.0019014 | 0.0 | 0.01 Other | | 1.06 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 426 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1488557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488557 -197.70989 -197.70989 24.458384 -52.726477 -14.747228 140.84886 -197.70989 0 1488600 -197.71235 -197.71235 1.5990314 -3.0606799 4.3553378 3.5024363 -197.71235 0 1488700 -197.71247 -197.71247 1.5153715 -1.5406835 4.6097859 1.477012 -197.71247 0 1488800 -197.71249 -197.71249 -0.20779322 0.30571617 -0.068690078 -0.86040576 -197.71249 0 1488900 -197.71249 -197.71249 -0.70297974 -0.5184968 -0.13649766 -1.4539448 -197.71249 0 1489000 -197.7125 -197.7125 -0.044954403 0.16006134 0.10126713 -0.39619168 -197.7125 0 1489100 -197.7125 -197.7125 0.0083629674 -0.060151849 -0.1630534 0.24829416 -197.7125 0 1489200 -197.7125 -197.7125 -0.055145924 -0.0082847076 -0.066061784 -0.09109128 -197.7125 0 1489300 -197.7125 -197.7125 -0.028317745 -0.037531571 -0.042322145 -0.0050995196 -197.7125 0 1489378 -197.7125 -197.7125 0.0040873212 0.0036489046 0.0078081659 0.00080489319 -197.7125 0 Loop time of 21.5009 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.709888511 -197.712495856 -197.712495856 Force two-norm initial, final = 0.626039 4.68987e-05 Force max component initial, final = 0.574621 3.18614e-05 Final line search alpha, max atom move = 1 3.18614e-05 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.372 | 18.372 | 18.372 | 0.0 | 85.45 Neigh | 1.4729 | 1.4729 | 1.4729 | 0.0 | 6.85 Comm | 0.48916 | 0.48916 | 0.48916 | 0.0 | 2.28 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.018134 | 0.018134 | 0.018134 | 0.0 | 0.08 Other | | 1.148 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 188 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 : 1489378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489378 -197.71612 -197.71612 -0.97628977 0.64223389 3.5319689 -7.1030721 -197.71612 0 1489400 -197.71612 -197.71612 0.2525456 0.99985802 -0.11559026 -0.12663097 -197.71612 0 1489500 -197.71612 -197.71612 -0.024644243 -0.039377776 -0.048875383 0.014320429 -197.71612 0 1489600 -197.71612 -197.71612 0.027880951 -0.037563071 -0.034534707 0.15574063 -197.71612 0 1489700 -197.71612 -197.71612 -0.00044704116 0.016933059 0.015652411 -0.033926593 -197.71612 0 1489800 -197.71612 -197.71612 0.0055409492 0.0072047349 0.0066673774 0.0027507353 -197.71612 0 1489900 -197.71612 -197.71612 -0.00031385927 -0.00032041332 -0.00015556793 -0.00046559656 -197.71612 0 1489923 -197.71612 -197.71612 -0.00028594001 -0.00035681379 -0.00041056107 -9.0445176e-05 -197.71612 0 Loop time of 13.3292 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.716117614 -197.716124348 -197.716124348 Force two-norm initial, final = 0.0329252 2.63285e-06 Force max component initial, final = 0.0289859 1.67536e-06 Final line search alpha, max atom move = 1 1.67536e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.575 | 12.575 | 12.575 | 0.0 | 94.34 Neigh | 0.030121 | 0.030121 | 0.030121 | 0.0 | 0.23 Comm | 0.18916 | 0.18916 | 0.18916 | 0.0 | 1.42 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0012071 | 0.0012071 | 0.0012071 | 0.0 | 0.01 Other | | 0.5336 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 1489923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489923 -197.65142 -197.65142 22.664084 -48.070518 -10.501354 126.56412 -197.65142 0 1490000 -197.65337 -197.65337 -4.2004503 -0.16422477 -0.15997051 -12.277156 -197.65337 0 1490100 -197.65342 -197.65342 -2.081564 -0.70801033 -0.82186657 -4.7148152 -197.65342 0 1490200 -197.65345 -197.65345 -3.9639255 -1.3808181 -1.6808071 -8.8301513 -197.65345 0 1490300 -197.65347 -197.65347 1.4990541 0.36849559 5.6891575 -1.5604907 -197.65347 0 1490400 -197.65347 -197.65347 0.15182609 0.18363595 0.19877514 0.073067175 -197.65347 0 1490500 -197.65347 -197.65347 -0.092149701 -0.12618089 -0.12764217 -0.022626044 -197.65347 0 1490600 -197.65347 -197.65347 0.046948491 0.05079896 0.050893893 0.039152619 -197.65347 0 1490700 -197.65347 -197.65347 0.0070483652 0.0016259299 0.015378923 0.0041402428 -197.65347 0 1490800 -197.65347 -197.65347 -0.00026177522 4.2424217e-05 -0.00013728326 -0.00069046661 -197.65347 0 1490900 -197.65347 -197.65347 -1.823233e-05 -1.7084673e-05 -2.1552927e-05 -1.6059392e-05 -197.65347 0 1491000 -197.65347 -197.65347 -6.1745989e-08 -1.3266154e-07 1.407225e-07 -1.9329893e-07 -197.65347 0 1491100 -197.65347 -197.65347 1.2170044e-07 3.4338179e-07 -5.283609e-08 7.4555615e-08 -197.65347 0 1491200 -197.65347 -197.65347 5.8739161e-09 -4.8359835e-10 -9.8055144e-09 2.7910861e-08 -197.65347 0 1491275 -197.65347 -197.65347 8.904279e-09 5.5506083e-09 1.192542e-08 9.2368084e-09 -197.65347 0 Loop time of 36.6994 on 1 procs for 1352 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.651423685 -197.653471123 -197.653471123 Force two-norm initial, final = 0.562436 6.69431e-11 Force max component initial, final = 0.516472 4.86731e-11 Final line search alpha, max atom move = 1 4.86731e-11 Iterations, force evaluations = 1352 2703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.381 | 31.381 | 31.381 | 0.0 | 85.51 Neigh | 3.2561 | 3.2561 | 3.2561 | 0.0 | 8.87 Comm | 0.82969 | 0.82969 | 0.82969 | 0.0 | 2.26 Output | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.00 Modify | 0.047725 | 0.047725 | 0.047725 | 0.0 | 0.13 Other | | 1.184 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 505 Dangerous builds = 422 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491275 -197.59887 -197.59887 19.624425 -41.531507 -7.5610192 107.9658 -197.59887 0 1491300 -197.60022 -197.60022 1.8399029 5.0194339 2.2715099 -1.7712351 -197.60022 0 1491400 -197.60029 -197.60029 -1.15001 -0.93755283 0.22818553 -2.7406628 -197.60029 0 1491500 -197.60033 -197.60033 -0.46056325 -0.80320674 -0.50364947 -0.074833541 -197.60033 0 1491600 -197.60034 -197.60034 -0.83464002 -1.2824085 -0.26371033 -0.95780126 -197.60034 0 1491700 -197.60034 -197.60034 -0.0035896011 -0.11037293 -0.093193627 0.19279775 -197.60034 0 1491800 -197.60034 -197.60034 0.15440902 0.08337254 0.29949644 0.080358078 -197.60034 0 1491900 -197.60034 -197.60034 -0.0062584381 -0.020112023 -0.064002457 0.065339165 -197.60034 0 1492000 -197.60034 -197.60034 -0.0038830689 -0.0074924242 -0.014110328 0.0099535457 -197.60034 0 1492100 -197.60034 -197.60034 0.002965366 0.0038459089 0.0017512546 0.0032989344 -197.60034 0 1492200 -197.60034 -197.60034 1.215077e-05 0.00013284045 0.00023115091 -0.00032753905 -197.60034 0 1492300 -197.60034 -197.60034 -3.3676272e-05 -2.7584216e-05 -3.9727419e-05 -3.371718e-05 -197.60034 0 1492400 -197.60034 -197.60034 1.0503101e-08 -3.8745173e-08 1.7694001e-08 5.2560474e-08 -197.60034 0 1492500 -197.60034 -197.60034 8.6871034e-10 1.0107692e-09 4.1363396e-10 1.1817278e-09 -197.60034 0 1492593 -197.60034 -197.60034 -2.7346814e-10 -7.940723e-10 -6.2732693e-10 6.0099482e-10 -197.60034 0 Loop time of 33.8002 on 1 procs for 1318 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.598866894 -197.600340173 -197.600340173 Force two-norm initial, final = 0.480141 5.88648e-12 Force max component initial, final = 0.440687 3.24248e-12 Final line search alpha, max atom move = 1 3.24248e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.651 | 30.651 | 30.651 | 0.0 | 90.68 Neigh | 1.5548 | 1.5548 | 1.5548 | 0.0 | 4.60 Comm | 0.42909 | 0.42909 | 0.42909 | 0.0 | 1.27 Output | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.00 Modify | 0.0029292 | 0.0029292 | 0.0029292 | 0.0 | 0.01 Other | | 1.162 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 218 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492593 -197.55708 -197.55708 15.261084 -34.675049 -5.3314935 85.789793 -197.55708 0 1492600 -197.5577 -197.5577 -1.9024999 -3.5909446 -3.9962014 1.8796461 -197.5577 0 1492700 -197.55798 -197.55798 4.0087604 0.81777202 4.2179245 6.9905847 -197.55798 0 1492800 -197.558 -197.558 -0.3584861 -0.025166355 -0.19273874 -0.8575532 -197.558 0 1492900 -197.55801 -197.55801 -0.11044202 -0.16207176 -0.16290162 -0.006352668 -197.55801 0 1493000 -197.55801 -197.55801 -0.0056912235 0.013598828 0.014686671 -0.045359169 -197.55801 0 1493100 -197.55801 -197.55801 -0.0077322743 -0.043447049 -0.010909361 0.031159587 -197.55801 0 1493200 -197.55801 -197.55801 -0.0069078968 -0.0059827958 -0.0044510837 -0.010289811 -197.55801 0 1493300 -197.55801 -197.55801 -0.00078411596 -0.010461095 -0.006766069 0.014874816 -197.55801 0 1493400 -197.55801 -197.55801 0.0053879334 0.011469723 0.012224184 -0.0075301063 -197.55801 0 1493500 -197.55801 -197.55801 0.0040309846 0.0080180092 0.0068386526 -0.002763708 -197.55801 0 1493600 -197.55801 -197.55801 0.0015812562 0.002291082 0.002631954 -0.00017926751 -197.55801 0 1493700 -197.55801 -197.55801 -6.8706922e-06 2.9979473e-05 -7.5830793e-05 2.5239243e-05 -197.55801 0 1493800 -197.55801 -197.55801 -5.5651619e-08 2.1551228e-07 -6.387506e-09 -3.7607963e-07 -197.55801 0 1493900 -197.55801 -197.55801 -5.3866934e-09 -7.0816642e-09 -9.7496861e-09 6.7127015e-10 -197.55801 0 1494000 -197.55801 -197.55801 -3.8376088e-09 -3.1592964e-09 -2.56217e-09 -5.79136e-09 -197.55801 0 1494001 -197.55801 -197.55801 2.2789187e-11 -4.5763215e-10 3.2649232e-10 1.9950739e-10 -197.55801 0 Loop time of 36.1823 on 1 procs for 1408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.557076502 -197.558007823 -197.558007823 Force two-norm initial, final = 0.383905 3.59863e-12 Force max component initial, final = 0.350248 1.86894e-12 Final line search alpha, max atom move = 1 1.86894e-12 Iterations, force evaluations = 1408 2815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.169 | 32.169 | 32.169 | 0.0 | 88.91 Neigh | 1.6609 | 1.6609 | 1.6609 | 0.0 | 4.59 Comm | 0.65476 | 0.65476 | 0.65476 | 0.0 | 1.81 Output | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.00 Modify | 0.0031004 | 0.0031004 | 0.0031004 | 0.0 | 0.01 Other | | 1.694 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 262 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494001 -197.52681 -197.52681 10.818979 -25.890874 -4.3255118 62.673324 -197.52681 0 1494100 -197.52728 -197.52728 -1.2510333 -0.76666527 -3.0149752 0.028540637 -197.52728 0 1494200 -197.52729 -197.52729 -0.29994813 0.38436962 -0.12060937 -1.1636047 -197.52729 0 1494300 -197.5273 -197.5273 0.099329352 0.15294422 0.29803546 -0.15299162 -197.5273 0 1494400 -197.5273 -197.5273 0.0066257046 0.10899359 -0.14292252 0.053806049 -197.5273 0 1494500 -197.5273 -197.5273 0.038356164 0.13219671 0.048746553 -0.065874773 -197.5273 0 1494585 -197.5273 -197.5273 -0.00059542674 -0.0051431907 0.00030693238 0.0030499781 -197.5273 0 Loop time of 15.8667 on 1 procs for 584 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.526809958 -197.527298052 -197.527298052 Force two-norm initial, final = 0.281385 2.57956e-05 Force max component initial, final = 0.255917 2.10062e-05 Final line search alpha, max atom move = 1 2.10062e-05 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.522 | 13.522 | 13.522 | 0.0 | 85.22 Neigh | 1.4351 | 1.4351 | 1.4351 | 0.0 | 9.04 Comm | 0.27778 | 0.27778 | 0.27778 | 0.0 | 1.75 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.00 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.01 Other | | 0.6309 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 212 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494585 -197.5086 -197.5086 7.6693792 -13.921696 -1.6087978 38.538631 -197.5086 0 1494600 -197.50875 -197.50875 -2.6493835 -3.4167981 -0.0071682685 -4.5241841 -197.50875 0 1494700 -197.50878 -197.50878 -0.98668233 -0.49590983 -0.96295221 -1.5011849 -197.50878 0 1494800 -197.50878 -197.50878 -0.37890912 -0.59201915 -0.37071272 -0.17399549 -197.50878 0 1494900 -197.50878 -197.50878 0.27955085 0.15371577 0.054808751 0.63012803 -197.50878 0 1495000 -197.50878 -197.50878 -0.0033720343 -0.060033333 -0.036297004 0.086214234 -197.50878 0 1495100 -197.50878 -197.50878 0.04316755 0.17060156 0.034972602 -0.076071508 -197.50878 0 1495200 -197.50878 -197.50878 0.0061280653 0.0062608222 0.0047360349 0.0073873389 -197.50878 0 1495243 -197.50878 -197.50878 -0.00080668847 -0.001433972 -0.00015080929 -0.00083528407 -197.50878 0 Loop time of 16.8728 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.50859699 -197.508782931 -197.508782931 Force two-norm initial, final = 0.169902 8.06842e-06 Force max component initial, final = 0.157386 5.85696e-06 Final line search alpha, max atom move = 1 5.85696e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.098 | 15.098 | 15.098 | 0.0 | 89.48 Neigh | 0.6915 | 0.6915 | 0.6915 | 0.0 | 4.10 Comm | 0.32207 | 0.32207 | 0.32207 | 0.0 | 1.91 Output | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.00 Modify | 0.0014284 | 0.0014284 | 0.0014284 | 0.0 | 0.01 Other | | 0.7591 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 110 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 : 1495243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495243 -197.50271 -197.50271 1.9109206 -6.8696305 0.32220729 12.280185 -197.50271 0 1495300 -197.50273 -197.50273 0.19796747 0.23410825 0.16048022 0.19931394 -197.50273 0 1495400 -197.50273 -197.50273 -0.05403403 -0.063486152 -0.069689406 -0.028926532 -197.50273 0 1495500 -197.50273 -197.50273 0.11536541 0.073058764 0.14807083 0.12496665 -197.50273 0 1495600 -197.50273 -197.50273 -0.011567107 -0.013721434 -0.0092617064 -0.011718182 -197.50273 0 1495700 -197.50273 -197.50273 -0.00011551927 -0.00015429467 0.001277423 -0.0014696862 -197.50273 0 1495800 -197.50273 -197.50273 0.00031897126 0.00047122449 0.00032920971 0.00015647956 -197.50273 0 1495900 -197.50273 -197.50273 -6.1832166e-07 -3.7517401e-06 -1.4075255e-06 3.3043007e-06 -197.50273 0 1495949 -197.50273 -197.50273 2.644063e-09 -1.5678389e-07 1.7122432e-07 -6.5082472e-09 -197.50273 0 Loop time of 17.2937 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.502709728 -197.502734948 -197.502734948 Force two-norm initial, final = 0.058441 2.7738e-09 Force max component initial, final = 0.0501549 7.63097e-10 Final line search alpha, max atom move = 0.5 3.81548e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.121 | 16.121 | 16.121 | 0.0 | 93.22 Neigh | 0.26339 | 0.26339 | 0.26339 | 0.0 | 1.52 Comm | 0.25628 | 0.25628 | 0.25628 | 0.0 | 1.48 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0015352 | 0.0015352 | 0.0015352 | 0.0 | 0.01 Other | | 0.6512 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495949 -197.50923 -197.50923 -2.5795343 5.5130233 0.64575531 -13.897381 -197.50923 0 1496000 -197.50925 -197.50925 1.3280813 1.6196849 2.5353049 -0.17074582 -197.50925 0 1496100 -197.50925 -197.50925 0.12535113 0.1041853 0.13021143 0.14165665 -197.50925 0 1496200 -197.50925 -197.50925 0.030610398 -0.004040253 0.0036903886 0.092181058 -197.50925 0 1496300 -197.50925 -197.50925 0.0011236222 0.0061418065 0.0058244711 -0.0085954109 -197.50925 0 1496400 -197.50925 -197.50925 0.028825786 0.045403672 0.028929275 0.012144411 -197.50925 0 1496500 -197.50925 -197.50925 -0.002401225 -0.0022622874 0.005773452 -0.01071484 -197.50925 0 1496546 -197.50925 -197.50925 0.0020724333 -0.01268501 0.0090327437 0.0098695659 -197.50925 0 Loop time of 14.6416 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.509225396 -197.509253591 -197.509253591 Force two-norm initial, final = 0.0621138 7.71941e-05 Force max component initial, final = 0.0567612 5.18068e-05 Final line search alpha, max atom move = 1 5.18068e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.609 | 13.609 | 13.609 | 0.0 | 92.94 Neigh | 0.16544 | 0.16544 | 0.16544 | 0.0 | 1.13 Comm | 0.15059 | 0.15059 | 0.15059 | 0.0 | 1.03 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.017572 | 0.017572 | 0.017572 | 0.0 | 0.12 Other | | 0.6992 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 36 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496546 -197.52799 -197.52799 -6.6692331 15.487578 2.1321936 -37.627471 -197.52799 0 1496600 -197.52817 -197.52817 2.6038676 3.1546 -0.62756451 5.2845674 -197.52817 0 1496700 -197.52817 -197.52817 0.79308654 0.41134875 0.10290407 1.8650068 -197.52817 0 1496800 -197.52818 -197.52818 -0.063917858 -0.30687273 -0.061519298 0.17663846 -197.52818 0 1496900 -197.52818 -197.52818 -0.066528796 -0.010342004 -0.069743721 -0.11950066 -197.52818 0 1497000 -197.52818 -197.52818 0.091840976 0.14926064 0.025224869 0.10103742 -197.52818 0 1497100 -197.52818 -197.52818 -0.002243719 0.010652369 -0.0092680553 -0.0081154711 -197.52818 0 1497200 -197.52818 -197.52818 -0.0027833577 0.0073401227 -0.0097698275 -0.0059203683 -197.52818 0 1497300 -197.52818 -197.52818 0.0066546139 0.010924088 0.0027383891 0.0063013643 -197.52818 0 1497400 -197.52818 -197.52818 -0.00019651818 -0.00024075361 -0.00016021377 -0.00018858717 -197.52818 0 1497500 -197.52818 -197.52818 -4.952217e-08 6.2926326e-08 -1.5566081e-07 -5.5832023e-08 -197.52818 0 1497600 -197.52818 -197.52818 4.4415457e-09 -2.3516425e-08 9.6242004e-10 3.5878643e-08 -197.52818 0 1497677 -197.52818 -197.52818 -7.6552507e-11 -1.6389813e-09 2.4280609e-09 -1.0187371e-09 -197.52818 0 Loop time of 28.1011 on 1 procs for 1131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.527989245 -197.528176535 -197.528176535 Force two-norm initial, final = 0.168846 1.27866e-11 Force max component initial, final = 0.153678 9.91612e-12 Final line search alpha, max atom move = 1 9.91612e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.946 | 25.946 | 25.946 | 0.0 | 92.33 Neigh | 0.76822 | 0.76822 | 0.76822 | 0.0 | 2.73 Comm | 0.43282 | 0.43282 | 0.43282 | 0.0 | 1.54 Output | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.00 Modify | 0.0025153 | 0.0025153 | 0.0025153 | 0.0 | 0.01 Other | | 0.9512 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 86 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 : 1497677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497677 -197.55868 -197.55868 -11.066664 25.503863 3.3622194 -62.066075 -197.55868 0 1497700 -197.55912 -197.55912 -5.8422639 -3.43438 -3.5861139 -10.506298 -197.55912 0 1497800 -197.55917 -197.55917 -1.2425979 -0.69530051 0.85277695 -3.8852702 -197.55917 0 1497900 -197.55918 -197.55918 -0.12118964 -0.25988283 -0.14596049 0.04227441 -197.55918 0 1498000 -197.55918 -197.55918 0.27039984 0.63640146 0.23743244 -0.062634377 -197.55918 0 1498100 -197.55918 -197.55918 -0.069170596 -0.13500909 -0.0042074392 -0.068295258 -197.55918 0 1498200 -197.55918 -197.55918 -0.016312361 0.019564446 -0.034401716 -0.034099814 -197.55918 0 1498300 -197.55918 -197.55918 0.00056446234 -0.0013793077 0.00070987116 0.0023628236 -197.55918 0 1498400 -197.55918 -197.55918 -0.00058707434 -0.00079795227 0.0016415436 -0.0026048144 -197.55918 0 1498500 -197.55918 -197.55918 -2.9769773e-05 -6.9680196e-05 -1.7112558e-05 -2.5165648e-06 -197.55918 0 1498600 -197.55918 -197.55918 -1.5495131e-05 -8.3911224e-06 -2.7154487e-05 -1.0939784e-05 -197.55918 0 1498653 -197.55918 -197.55918 -1.1999408e-05 -1.7057884e-05 3.7503212e-06 -2.269066e-05 -197.55918 0 Loop time of 24.7309 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.558682092 -197.559176255 -197.559176255 Force two-norm initial, final = 0.278221 1.20583e-07 Force max component initial, final = 0.253469 9.26715e-08 Final line search alpha, max atom move = 1 9.26715e-08 Iterations, force evaluations = 976 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.485 | 22.485 | 22.485 | 0.0 | 90.92 Neigh | 0.85535 | 0.85535 | 0.85535 | 0.0 | 3.46 Comm | 0.37794 | 0.37794 | 0.37794 | 0.0 | 1.53 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0021114 | 0.0021114 | 0.0021114 | 0.0 | 0.01 Other | | 1.01 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1498653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498653 -197.60083 -197.60083 -15.726226 32.264821 4.5380961 -83.981596 -197.60083 0 1498700 -197.60167 -197.60167 -1.4488797 -3.4669513 -4.1953653 3.3156773 -197.60167 0 1498800 -197.60172 -197.60172 0.2931076 -0.52126204 -0.3644593 1.7650441 -197.60172 0 1498900 -197.60174 -197.60174 1.0179079 -0.36948215 1.3040478 2.1191582 -197.60174 0 1499000 -197.60175 -197.60175 0.4020758 0.45682496 -0.34352031 1.0929227 -197.60175 0 1499100 -197.60175 -197.60175 -0.022734385 0.026692289 -0.064257916 -0.030637527 -197.60175 0 1499200 -197.60175 -197.60175 -0.034515793 -0.066117745 -0.015603396 -0.02182624 -197.60175 0 1499300 -197.60175 -197.60175 -0.022832821 -0.060937723 -0.01525551 0.0076947687 -197.60175 0 1499400 -197.60175 -197.60175 0.00060207031 -0.015008597 0.0095863191 0.007228489 -197.60175 0 1499500 -197.60175 -197.60175 -0.0001042986 -0.00017184379 -0.00013246355 -8.5884582e-06 -197.60175 0 1499600 -197.60175 -197.60175 6.3326491e-06 -2.5896787e-06 -1.173478e-05 3.3322406e-05 -197.60175 0 1499700 -197.60175 -197.60175 4.125503e-05 1.7137792e-05 3.3028857e-05 7.3598441e-05 -197.60175 0 1499710 -197.60175 -197.60175 -7.0551024e-09 -1.5687174e-07 1.2352648e-07 1.2179958e-08 -197.60175 0 Loop time of 27.9884 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.600829363 -197.601750436 -197.601750436 Force two-norm initial, final = 0.37314 1.77479e-08 Force max component initial, final = 0.342925 3.97023e-09 Final line search alpha, max atom move = 0.5 1.98511e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.374 | 24.374 | 24.374 | 0.0 | 87.09 Neigh | 1.9234 | 1.9234 | 1.9234 | 0.0 | 6.87 Comm | 0.59325 | 0.59325 | 0.59325 | 0.0 | 2.12 Output | 0.00054169 | 0.00054169 | 0.00054169 | 0.0 | 0.00 Modify | 0.0022762 | 0.0022762 | 0.0022762 | 0.0 | 0.01 Other | | 1.095 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 322 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499710 -197.65369 -197.65369 -18.79017 39.943169 7.3275552 -103.64123 -197.65369 0 1499800 -197.65506 -197.65506 -0.29830935 3.1564468 -3.3830079 -0.66836691 -197.65506 0 1499900 -197.65511 -197.65511 2.1562024 3.4872935 1.6481561 1.3331576 -197.65511 0 1500000 -197.65512 -197.65512 0.19555868 0.0094821054 0.28122759 0.29596633 -197.65512 0 1500100 -197.65513 -197.65513 0.32555602 0.29458109 0.58623209 0.095854867 -197.65513 0 1500200 -197.65513 -197.65513 0.053347357 0.10905938 0.097861733 -0.046879043 -197.65513 0 1500300 -197.65513 -197.65513 0.10510348 0.088673324 0.064487618 0.1621495 -197.65513 0 1500400 -197.65513 -197.65513 0.027543904 0.043770358 0.027192147 0.011669208 -197.65513 0 1500500 -197.65513 -197.65513 0.00027558773 0.0028398481 0.00030513662 -0.0023182215 -197.65513 0 1500600 -197.65513 -197.65513 0.00017251634 0.00074775602 -0.00232019 0.002089983 -197.65513 0 1500700 -197.65513 -197.65513 -4.4815491e-05 -5.1743983e-05 -5.3762227e-05 -2.8940261e-05 -197.65513 0 1500800 -197.65513 -197.65513 9.9429921e-08 4.1756896e-06 3.9044326e-06 -7.7818324e-06 -197.65513 0 1500900 -197.65513 -197.65513 7.7241238e-06 -1.2536876e-06 1.2868458e-05 1.1557601e-05 -197.65513 0 1501000 -197.65513 -197.65513 -7.4281845e-06 -3.4488145e-07 -1.2487173e-05 -9.452499e-06 -197.65513 0 1501100 -197.65513 -197.65513 9.336024e-09 -3.8604945e-08 1.5486533e-07 -8.8252312e-08 -197.65513 0 1501101 -197.65513 -197.65513 -2.8027568e-07 -1.1590893e-06 -3.9351992e-07 7.1178217e-07 -197.65513 0 Loop time of 36.1531 on 1 procs for 1391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.653694283 -197.655125349 -197.655125349 Force two-norm initial, final = 0.46105 5.89332e-09 Force max component initial, final = 0.423125 4.73023e-09 Final line search alpha, max atom move = 1 4.73023e-09 Iterations, force evaluations = 1391 2781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.209 | 32.209 | 32.209 | 0.0 | 89.09 Neigh | 2.017 | 2.017 | 2.017 | 0.0 | 5.58 Comm | 0.49114 | 0.49114 | 0.49114 | 0.0 | 1.36 Output | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.00 Modify | 0.0030572 | 0.0030572 | 0.0030572 | 0.0 | 0.01 Other | | 1.432 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 295 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501101 -197.71605 -197.71605 -21.541009 45.404177 10.320816 -120.34802 -197.71605 0 1501200 -197.71792 -197.71792 0.65007748 2.1278187 -3.4600423 3.2824561 -197.71792 0 1501300 -197.718 -197.718 0.62331252 5.3354873 -3.5643339 0.0987841 -197.718 0 1501400 -197.71802 -197.71802 -0.75591214 -1.2806077 -0.33985957 -0.64726911 -197.71802 0 1501500 -197.71802 -197.71802 -0.60968571 -0.25130984 -0.48796945 -1.0897778 -197.71802 0 1501600 -197.71802 -197.71802 0.13322204 -0.020398039 -0.010763512 0.43082767 -197.71802 0 1501700 -197.71802 -197.71802 0.12125863 0.21639243 0.21600678 -0.068623325 -197.71802 0 1501800 -197.71803 -197.71803 -0.013443895 -0.0023780566 0.012290645 -0.050244272 -197.71803 0 1501900 -197.71803 -197.71803 -4.3864676e-05 0.00076461367 0.00064661671 -0.0015428244 -197.71803 0 1501909 -197.71803 -197.71803 -0.00020945475 -0.0024291872 0.0051389966 -0.0033381736 -197.71803 0 Loop time of 21.8584 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.716047331 -197.71802506 -197.71802506 Force two-norm initial, final = 0.53449 2.93647e-05 Force max component initial, final = 0.491226 2.0972e-05 Final line search alpha, max atom move = 1 2.0972e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.542 | 18.542 | 18.542 | 0.0 | 84.83 Neigh | 1.905 | 1.905 | 1.905 | 0.0 | 8.72 Comm | 0.51533 | 0.51533 | 0.51533 | 0.0 | 2.36 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.014039 | 0.014039 | 0.014039 | 0.0 | 0.06 Other | | 0.8813 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 292 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501909 -197.7863 -197.7863 -24.409196 48.0057 12.470046 -133.70334 -197.7863 0 1502000 -197.78866 -197.78866 7.0119236 7.0395516 4.2637548 9.7324643 -197.78866 0 1502100 -197.78878 -197.78878 -1.8116339 -1.5625408 -5.5051517 1.6327909 -197.78878 0 1502200 -197.7888 -197.7888 -0.37935836 -0.34747117 0.16231209 -0.95291601 -197.7888 0 1502300 -197.7888 -197.7888 -0.30452451 -0.42086526 0.10609477 -0.59880303 -197.7888 0 1502400 -197.7888 -197.7888 -0.0567498 -0.020433239 -0.032852798 -0.11696336 -197.7888 0 1502500 -197.7888 -197.7888 -0.24590462 -0.12732943 -0.16824511 -0.4421393 -197.7888 0 1502600 -197.7888 -197.7888 -0.12835183 -0.087917696 -0.084658506 -0.2124793 -197.7888 0 1502700 -197.7888 -197.7888 -0.04700445 -0.044511165 -0.0057693618 -0.090732822 -197.7888 0 1502800 -197.7888 -197.7888 0.016425557 0.019408903 0.025828129 0.0040396375 -197.7888 0 1502900 -197.7888 -197.7888 -0.0081677017 -0.0060276536 -0.0067196382 -0.011755813 -197.7888 0 1503000 -197.7888 -197.7888 -0.030867059 -0.023748232 -0.033097582 -0.035755364 -197.7888 0 1503100 -197.7888 -197.7888 -7.6726737e-05 -0.00029044623 -0.00029928555 0.00035955157 -197.7888 0 1503200 -197.7888 -197.7888 3.1196005e-06 3.8255962e-06 1.1953233e-06 4.337882e-06 -197.7888 0 1503274 -197.7888 -197.7888 6.7190588e-06 -4.0594902e-07 1.0262207e-05 1.0300918e-05 -197.7888 0 Loop time of 35.5569 on 1 procs for 1365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.786296627 -197.788801251 -197.788801251 Force two-norm initial, final = 0.590731 5.98067e-08 Force max component initial, final = 0.545604 4.20428e-08 Final line search alpha, max atom move = 1 4.20428e-08 Iterations, force evaluations = 1365 2729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.77 | 31.77 | 31.77 | 0.0 | 89.35 Neigh | 1.9356 | 1.9356 | 1.9356 | 0.0 | 5.44 Comm | 0.50962 | 0.50962 | 0.50962 | 0.0 | 1.43 Output | 0.00060391 | 0.00060391 | 0.00060391 | 0.0 | 0.00 Modify | 0.031312 | 0.031312 | 0.031312 | 0.0 | 0.09 Other | | 1.31 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 305 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503274 -197.86237 -197.86237 -25.750266 48.180721 16.723708 -142.15523 -197.86237 0 1503300 -197.86472 -197.86472 -3.9058537 -13.264194 4.8570736 -3.3104404 -197.86472 0 1503400 -197.86516 -197.86516 3.9692956 3.3718151 7.4371627 1.098909 -197.86516 0 1503500 -197.86528 -197.86528 -2.5314417 -3.0099011 -4.7423468 0.15792293 -197.86528 0 1503600 -197.86529 -197.86529 -0.2299204 -0.1136997 -0.21165514 -0.36440635 -197.86529 0 1503700 -197.86529 -197.86529 0.22242812 0.095597837 0.079090127 0.49259639 -197.86529 0 1503800 -197.86529 -197.86529 0.14479298 0.07496598 0.075453378 0.28395958 -197.86529 0 1503900 -197.86529 -197.86529 0.1056262 0.053483642 0.055114277 0.20828068 -197.86529 0 1504000 -197.86529 -197.86529 -0.0095698268 0.21786102 -0.17171678 -0.074853726 -197.86529 0 1504100 -197.86529 -197.86529 -0.062266436 0.01060552 -0.039541756 -0.15786307 -197.86529 0 1504200 -197.86529 -197.86529 0.03702221 0.020846315 -0.021374775 0.11159509 -197.86529 0 1504300 -197.86529 -197.86529 0.028565989 0.039800082 0.008058818 0.037839067 -197.86529 0 1504400 -197.86529 -197.86529 0.0046506969 -0.0045367827 -0.0026542762 0.02114315 -197.86529 0 1504500 -197.86529 -197.86529 0.00032268241 0.00092810072 0.00090014371 -0.00086019721 -197.86529 0 Loop time of 31.5749 on 1 procs for 1226 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.862372837 -197.865292899 -197.865292899 Force two-norm initial, final = 0.625694 7.41358e-06 Force max component initial, final = 0.579936 3.78423e-06 Final line search alpha, max atom move = 1 3.78423e-06 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.349 | 28.349 | 28.349 | 0.0 | 89.78 Neigh | 1.5731 | 1.5731 | 1.5731 | 0.0 | 4.98 Comm | 0.48273 | 0.48273 | 0.48273 | 0.0 | 1.53 Output | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.00 Modify | 0.0026524 | 0.0026524 | 0.0026524 | 0.0 | 0.01 Other | | 1.167 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 226 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1504500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504500 -197.9416 -197.9416 -25.914126 44.817137 22.416718 -144.97623 -197.9416 0 1504600 -197.94457 -197.94457 -2.1736021 -5.9738246 -1.9028731 1.3558914 -197.94457 0 1504700 -197.94473 -197.94473 0.66697944 1.2015291 0.58502937 0.2143798 -197.94473 0 1504800 -197.94475 -197.94475 -1.274549 -0.67940988 -2.1452904 -0.99894671 -197.94475 0 1504900 -197.94475 -197.94475 0.25249613 0.31991936 0.32264343 0.11492559 -197.94475 0 1505000 -197.94475 -197.94475 0.29177237 0.46241348 0.48662918 -0.073725542 -197.94475 0 1505100 -197.94475 -197.94475 0.21957126 0.37850544 0.3650306 -0.084822248 -197.94475 0 1505200 -197.94475 -197.94475 -0.10026351 -0.27980503 -0.15177734 0.13079184 -197.94475 0 1505300 -197.94475 -197.94475 0.058000795 0.011381713 0.014315103 0.14830557 -197.94475 0 1505400 -197.94475 -197.94475 0.032484365 0.011665161 0.01002489 0.075763043 -197.94475 0 1505500 -197.94475 -197.94475 0.0022378046 -0.012168942 -0.010693204 0.02957556 -197.94475 0 1505600 -197.94475 -197.94475 0.0050097319 0.0065745789 0.0066097997 0.0018448172 -197.94475 0 1505700 -197.94475 -197.94475 0.0056471971 0.0088044431 0.0038505879 0.0042865603 -197.94475 0 1505800 -197.94475 -197.94475 -0.00063873598 -5.4538662e-05 -0.0003743345 -0.0014873348 -197.94475 0 1505900 -197.94475 -197.94475 -0.0027825185 -0.0018067281 -0.0067146533 0.00017382587 -197.94475 0 1505986 -197.94475 -197.94475 -2.122056e-06 -1.0668025e-05 -1.5473638e-06 5.8492203e-06 -197.94475 0 Loop time of 38.3626 on 1 procs for 1486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.941596009 -197.944754372 -197.944754372 Force two-norm initial, final = 0.63564 1.32154e-07 Force max component initial, final = 0.591283 4.34856e-08 Final line search alpha, max atom move = 1 4.34856e-08 Iterations, force evaluations = 1486 2972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.233 | 34.233 | 34.233 | 0.0 | 89.24 Neigh | 1.9728 | 1.9728 | 1.9728 | 0.0 | 5.14 Comm | 0.68449 | 0.68449 | 0.68449 | 0.0 | 1.78 Output | 0.00063515 | 0.00063515 | 0.00063515 | 0.0 | 0.00 Modify | 0.019629 | 0.019629 | 0.019629 | 0.0 | 0.05 Other | | 1.452 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 288 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505986 -198.02077 -198.02077 -25.056331 37.902919 28.85454 -141.92645 -198.02077 0 1506000 -198.02303 -198.02303 19.047042 16.682069 9.5639972 30.895061 -198.02303 0 1506100 -198.02378 -198.02378 -2.4165367 -5.5840997 -0.46241856 -1.2030919 -198.02378 0 1506200 -198.02387 -198.02387 1.4303212 1.5191342 3.1224329 -0.35060337 -198.02387 0 1506300 -198.02389 -198.02389 0.030335861 -0.10192498 -0.13794582 0.33087839 -198.02389 0 1506400 -198.02389 -198.02389 0.25867081 1.0083812 0.68684578 -0.91921456 -198.02389 0 1506500 -198.0239 -198.0239 -0.030414779 -0.019597302 -0.099806458 0.028159422 -198.0239 0 1506600 -198.0239 -198.0239 0.12062896 0.069979668 0.023671875 0.26823533 -198.0239 0 1506700 -198.0239 -198.0239 -0.075450063 -0.085205691 -0.075557179 -0.065587318 -198.0239 0 1506800 -198.0239 -198.0239 0.064690062 0.037939305 0.0004857673 0.15564511 -198.0239 0 1506900 -198.0239 -198.0239 0.078108725 0.029597734 0.045682468 0.15904597 -198.0239 0 1507000 -198.0239 -198.0239 -0.036051433 -0.22096373 0.037163353 0.075646075 -198.0239 0 1507100 -198.0239 -198.0239 -0.06962214 -0.028143772 -0.049498355 -0.13122429 -198.0239 0 1507200 -198.0239 -198.0239 -0.077601722 -0.050886965 -0.032805647 -0.14911255 -198.0239 0 1507300 -198.0239 -198.0239 -0.057672445 -0.031730126 -0.04130133 -0.099985881 -198.0239 0 1507400 -198.0239 -198.0239 -0.0087275357 -0.0088771899 -0.0085357609 -0.0087696564 -198.0239 0 1507500 -198.0239 -198.0239 0.00080991297 -0.040931423 -0.020296231 0.063657393 -198.0239 0 1507600 -198.0239 -198.0239 0.071274366 0.038710159 0.031279519 0.14383342 -198.0239 0 1507700 -198.0239 -198.0239 0.040047311 0.025328178 0.02625396 0.068559794 -198.0239 0 1507800 -198.0239 -198.0239 -0.029561232 -0.029631066 -0.029526128 -0.029526501 -198.0239 0 1507900 -198.0239 -198.0239 0.012783777 0.01277992 0.012800664 0.012770748 -198.0239 0 1508000 -198.0239 -198.0239 0.00091612946 0.0032790912 -0.0017440496 0.0012133467 -198.0239 0 1508100 -198.0239 -198.0239 -0.007566152 -0.0070060519 -0.0081276375 -0.0075647665 -198.0239 0 1508200 -198.0239 -198.0239 0.0054117972 0.0023498351 0.0037289272 0.010156629 -198.0239 0 1508244 -198.0239 -198.0239 -0.0013377401 -0.0024109923 -0.0018197025 0.00021747456 -198.0239 0 Loop time of 56.8311 on 1 procs for 2258 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.020774501 -198.023896882 -198.023896882 Force two-norm initial, final = 0.620497 1.25711e-05 Force max component initial, final = 0.57868 9.82564e-06 Final line search alpha, max atom move = 1 9.82564e-06 Iterations, force evaluations = 2258 4513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.301 | 52.301 | 52.301 | 0.0 | 92.03 Neigh | 1.5921 | 1.5921 | 1.5921 | 0.0 | 2.80 Comm | 0.96518 | 0.96518 | 0.96518 | 0.0 | 1.70 Output | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.00 Modify | 0.01716 | 0.01716 | 0.01716 | 0.0 | 0.03 Other | | 1.954 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 266 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508244 -198.0961 -198.0961 -24.54345 26.260611 34.36918 -134.26014 -198.0961 0 1508300 -198.09855 -198.09855 -4.0921632 -2.1876381 -7.4644681 -2.6243834 -198.09855 0 1508400 -198.09887 -198.09887 3.0017648 6.6387531 3.1351231 -0.76858186 -198.09887 0 1508500 -198.09894 -198.09894 1.4923678 2.776884 -0.89512611 2.5953455 -198.09894 0 1508600 -198.09895 -198.09895 -0.29944198 -0.37865002 -0.88245199 0.36277608 -198.09895 0 1508700 -198.09895 -198.09895 0.31175574 0.14400585 0.068355175 0.72290619 -198.09895 0 1508800 -198.09895 -198.09895 0.13012635 0.16215846 0.074288018 0.15393257 -198.09895 0 1508900 -198.09895 -198.09895 -0.18456949 -0.26150627 -0.2269249 -0.065277296 -198.09895 0 1509000 -198.09895 -198.09895 -0.077815506 -0.004439026 -0.05493121 -0.17407628 -198.09895 0 1509100 -198.09895 -198.09895 -0.17620493 -0.12253458 -0.059316158 -0.34676406 -198.09895 0 1509200 -198.09895 -198.09895 -0.12407298 -0.08066136 -0.09310855 -0.19844902 -198.09895 0 1509300 -198.09895 -198.09895 -0.010566031 -0.024826717 -0.030888622 0.024017244 -198.09895 0 1509400 -198.09896 -198.09896 0.008513901 0.021683486 0.0047905298 -0.00093231255 -198.09896 0 1509500 -198.09896 -198.09896 0.11944778 0.076695858 0.03199019 0.24965728 -198.09896 0 1509600 -198.09896 -198.09896 0.016174294 0.031063268 0.011566336 0.0058932787 -198.09896 0 1509700 -198.09896 -198.09896 -0.044317717 -0.057494877 -0.043261567 -0.032196706 -198.09896 0 1509783 -198.09896 -198.09896 0.0014413227 -0.012840203 0.0028255338 0.014338638 -198.09896 0 Loop time of 39.3876 on 1 procs for 1539 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.09609568 -198.098955302 -198.098955302 Force two-norm initial, final = 0.584618 8.87978e-05 Force max component initial, final = 0.547312 5.84706e-05 Final line search alpha, max atom move = 1 5.84706e-05 Iterations, force evaluations = 1539 3078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.096 | 35.096 | 35.096 | 0.0 | 89.10 Neigh | 1.888 | 1.888 | 1.888 | 0.0 | 4.79 Comm | 0.74009 | 0.74009 | 0.74009 | 0.0 | 1.88 Output | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.00 Modify | 0.0033867 | 0.0033867 | 0.0033867 | 0.0 | 0.01 Other | | 1.66 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 288 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509783 -198.1637 -198.1637 -20.850426 12.312045 40.239794 -115.10312 -198.1637 0 1509800 -198.16526 -198.16526 -2.2641745 -6.5301559 -3.9029365 3.640569 -198.16526 0 1509900 -198.16584 -198.16584 5.8155946 4.4486849 4.1691422 8.8289568 -198.16584 0 1510000 -198.16593 -198.16593 -0.78310376 -3.4742632 -0.47203122 1.5969831 -198.16593 0 1510100 -198.16596 -198.16596 -1.0050691 -1.9887457 -1.6592785 0.63281674 -198.16596 0 1510200 -198.16596 -198.16596 0.24016279 0.0706255 0.11769249 0.53217037 -198.16596 0 1510300 -198.16596 -198.16596 -0.050228438 -0.070781232 -0.077514377 -0.0023897068 -198.16596 0 1510400 -198.16596 -198.16596 -0.077712748 -0.20516911 -0.2137518 0.18578266 -198.16596 0 1510500 -198.16596 -198.16596 -0.011326535 -0.0086632274 -0.01204445 -0.013271928 -198.16596 0 1510600 -198.16597 -198.16597 0.0042532705 0.016347435 0.010925052 -0.014512676 -198.16597 0 1510700 -198.16597 -198.16597 -0.054047568 -0.12893534 -0.097503161 0.0642958 -198.16597 0 1510800 -198.16597 -198.16597 -0.0123448 0.02489755 -0.041655387 -0.020276562 -198.16597 0 1510900 -198.16597 -198.16597 0.00039847628 0.0011299936 0.001243265 -0.0011778297 -198.16597 0 1511000 -198.16597 -198.16597 0.0027966223 0.0028313288 0.0035704306 0.0019881076 -198.16597 0 1511100 -198.16597 -198.16597 0.0018710624 0.0011218586 0.00013373914 0.0043575893 -198.16597 0 1511200 -198.16597 -198.16597 -0.0012367574 0.0038407417 -0.00032574231 -0.0072252715 -198.16597 0 1511202 -198.16597 -198.16597 7.1428197e-06 -3.5410097e-05 5.7135968e-06 5.1124959e-05 -198.16597 0 Loop time of 37.0327 on 1 procs for 1419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.163702238 -198.165965191 -198.165965191 Force two-norm initial, final = 0.508288 3.1553e-06 Force max component initial, final = 0.469149 6.66993e-07 Final line search alpha, max atom move = 0.5 3.33496e-07 Iterations, force evaluations = 1419 2838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.325 | 32.325 | 32.325 | 0.0 | 87.29 Neigh | 2.4533 | 2.4533 | 2.4533 | 0.0 | 6.62 Comm | 0.77233 | 0.77233 | 0.77233 | 0.0 | 2.09 Output | 0.00073767 | 0.00073767 | 0.00073767 | 0.0 | 0.00 Modify | 0.043842 | 0.043842 | 0.043842 | 0.0 | 0.12 Other | | 1.437 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 366 Dangerous builds = 292 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511202 -198.21972 -198.21972 -16.051758 -2.6364429 45.943893 -91.462724 -198.21972 0 1511300 -198.22121 -198.22121 0.72422357 1.2988407 0.69199163 0.18183841 -198.22121 0 1511400 -198.22125 -198.22125 0.3019782 -0.15439461 0.17499661 0.88533259 -198.22125 0 1511500 -198.22126 -198.22126 0.47040423 0.43636102 0.85963772 0.11521396 -198.22126 0 1511600 -198.22126 -198.22126 -0.1462122 -0.083361144 -0.072159618 -0.28311583 -198.22126 0 1511700 -198.22126 -198.22126 -0.27030272 -0.24343142 -0.16695588 -0.40052087 -198.22126 0 1511800 -198.22126 -198.22126 -0.059238843 0.001031357 -0.040621885 -0.138126 -198.22126 0 1511900 -198.22126 -198.22126 -0.019489857 -0.010181491 -0.01504747 -0.033240612 -198.22126 0 1512000 -198.22126 -198.22126 -0.00075230635 -0.0012615267 -0.00069881938 -0.000296573 -198.22126 0 1512100 -198.22126 -198.22126 -3.6448212e-06 9.8686967e-05 7.0124473e-05 -0.0001797459 -198.22126 0 1512200 -198.22126 -198.22126 1.6585519e-07 3.5824828e-07 4.1603325e-07 -2.7671596e-07 -198.22126 0 1512300 -198.22126 -198.22126 5.8529379e-09 3.222831e-08 -3.5674565e-08 2.1005069e-08 -198.22126 0 1512333 -198.22126 -198.22126 1.7872059e-11 9.8965778e-10 2.6488108e-10 -1.2009227e-09 -198.22126 0 Loop time of 28.8917 on 1 procs for 1131 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.219719727 -198.221260427 -198.221260427 Force two-norm initial, final = 0.424418 1.1071e-11 Force max component initial, final = 0.372718 4.89499e-12 Final line search alpha, max atom move = 1 4.89499e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.596 | 25.596 | 25.596 | 0.0 | 88.59 Neigh | 1.4955 | 1.4955 | 1.4955 | 0.0 | 5.18 Comm | 0.49986 | 0.49986 | 0.49986 | 0.0 | 1.73 Output | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.00 Modify | 0.01878 | 0.01878 | 0.01878 | 0.0 | 0.07 Other | | 1.281 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 232 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512333 -198.26124 -198.26124 -11.684059 -19.409014 52.085928 -67.729091 -198.26124 0 1512400 -198.26202 -198.26202 2.3226704 6.0566622 7.1272988 -6.2159499 -198.26202 0 1512500 -198.26209 -198.26209 -1.6887752 -0.51045537 -1.4488523 -3.1070178 -198.26209 0 1512600 -198.26211 -198.26211 -0.13990872 -0.29372896 -0.2172829 0.091285691 -198.26211 0 1512700 -198.26212 -198.26212 0.094810209 0.24707395 0.32550612 -0.28814945 -198.26212 0 1512800 -198.26212 -198.26212 0.098499398 0.14337303 0.1792049 -0.027079739 -198.26212 0 1512900 -198.26212 -198.26212 0.084106896 0.17460769 0.16175595 -0.08404295 -198.26212 0 1513000 -198.26212 -198.26212 0.097540963 0.12137823 0.1557583 0.015486355 -198.26212 0 1513100 -198.26212 -198.26212 0.027425676 0.067297943 -0.04265441 0.057633496 -198.26212 0 1513200 -198.26212 -198.26212 3.2426762e-05 0.00055360154 -0.00075845351 0.00030213226 -198.26212 0 1513300 -198.26212 -198.26212 1.0870871e-05 3.6365463e-05 -5.0081989e-05 4.6329139e-05 -198.26212 0 1513400 -198.26212 -198.26212 9.8969615e-05 8.0692864e-05 0.00010875314 0.00010746284 -198.26212 0 1513417 -198.26212 -198.26212 2.7724011e-08 6.3920329e-07 1.3371688e-07 -6.8974814e-07 -198.26212 0 Loop time of 28.4184 on 1 procs for 1084 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.26124395 -198.262118151 -198.262118151 Force two-norm initial, final = 0.361641 5.60862e-08 Force max component initial, final = 0.275959 1.17137e-08 Final line search alpha, max atom move = 0.5 5.85684e-09 Iterations, force evaluations = 1084 2167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.094 | 25.094 | 25.094 | 0.0 | 88.30 Neigh | 1.7374 | 1.7374 | 1.7374 | 0.0 | 6.11 Comm | 0.41637 | 0.41637 | 0.41637 | 0.0 | 1.47 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.014628 | 0.014628 | 0.014628 | 0.0 | 0.05 Other | | 1.156 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 284 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1513417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513417 -198.28688 -198.28688 -5.1228367 -33.594121 58.014513 -39.788902 -198.28688 0 1513500 -198.28724 -198.28724 0.44234315 -1.2115217 0.59453181 1.9440193 -198.28724 0 1513600 -198.28726 -198.28726 -1.6341633 -3.1075776 -1.3824907 -0.41242172 -198.28726 0 1513700 -198.28726 -198.28726 0.1094485 0.0088334983 0.012352862 0.30715915 -198.28726 0 1513800 -198.28726 -198.28726 0.45111852 0.35855156 0.37178838 0.62301562 -198.28726 0 1513900 -198.28726 -198.28726 0.23015058 0.089681888 0.091993964 0.50877588 -198.28726 0 1514000 -198.28726 -198.28726 0.14433932 0.073973356 0.077697972 0.28134664 -198.28726 0 1514100 -198.28726 -198.28726 0.20990121 0.085039588 0.087732279 0.45693176 -198.28726 0 1514200 -198.28726 -198.28726 0.0825883 0.1545306 0.15203679 -0.058802487 -198.28726 0 1514300 -198.28726 -198.28726 -0.026670477 -0.037714816 -0.037338204 -0.0049584111 -198.28726 0 1514400 -198.28726 -198.28726 0.023130079 0.030176582 0.027596802 0.011616853 -198.28726 0 1514500 -198.28726 -198.28726 0.0011002768 -0.00099319984 0.00096571052 0.0033283197 -198.28726 0 1514512 -198.28726 -198.28726 0.0014910153 0.0015362643 0.0039564703 -0.0010196888 -198.28726 0 Loop time of 27.6158 on 1 procs for 1095 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.286878494 -198.287260105 -198.287260105 Force two-norm initial, final = 0.319627 2.2253e-05 Force max component initial, final = 0.236353 1.61104e-05 Final line search alpha, max atom move = 1 1.61104e-05 Iterations, force evaluations = 1095 2190 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.813 | 24.813 | 24.813 | 0.0 | 89.85 Neigh | 0.8042 | 0.8042 | 0.8042 | 0.0 | 2.91 Comm | 0.59081 | 0.59081 | 0.59081 | 0.0 | 2.14 Output | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.00 Modify | 0.018703 | 0.018703 | 0.018703 | 0.0 | 0.07 Other | | 1.388 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 136 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 : 1514512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514512 -198.29715 -198.29715 -2.600202 -49.770651 59.801986 -17.831941 -198.29715 0 1514600 -198.29728 -198.29728 -0.37301742 -0.28383147 -0.37738715 -0.45783365 -198.29728 0 1514700 -198.29728 -198.29728 -0.63428796 -1.1529921 -1.1180275 0.36815573 -198.29728 0 1514800 -198.29729 -198.29729 -0.16755674 -0.27691691 -0.26923794 0.043484631 -198.29729 0 1514900 -198.29729 -198.29729 0.026907788 -0.063002164 0.045750071 0.097975458 -198.29729 0 1515000 -198.29729 -198.29729 -0.032541408 -0.077541085 -0.027895978 0.0078128379 -198.29729 0 1515100 -198.29729 -198.29729 0.011009289 -0.0051583994 0.0096481335 0.028538132 -198.29729 0 1515200 -198.29729 -198.29729 -0.050020918 -0.061093661 -0.059779125 -0.029189969 -198.29729 0 1515300 -198.29729 -198.29729 0.019405338 0.051255627 0.021263401 -0.014303014 -198.29729 0 1515400 -198.29729 -198.29729 0.003838834 -0.011129135 -0.0080671079 0.030712745 -198.29729 0 1515500 -198.29729 -198.29729 0.007360515 -0.002617774 -0.0019914702 0.026690789 -198.29729 0 1515600 -198.29729 -198.29729 0.00080148221 -0.013137276 0.007298078 0.0082436441 -198.29729 0 1515700 -198.29729 -198.29729 -0.00010784951 -0.00068706575 -0.00061247874 0.00097599597 -198.29729 0 1515800 -198.29729 -198.29729 -1.8558729e-07 -7.6219945e-07 1.1376122e-06 -9.321746e-07 -198.29729 0 1515900 -198.29729 -198.29729 1.3745835e-07 1.2150349e-07 1.2693101e-07 1.6394054e-07 -198.29729 0 1516000 -198.29729 -198.29729 -1.9402336e-10 -3.4622634e-09 3.7019729e-09 -8.2177963e-10 -198.29729 0 1516055 -198.29729 -198.29729 -2.6585095e-09 -4.0578436e-09 -4.8392475e-09 9.2156269e-10 -198.29729 0 Loop time of 37.7739 on 1 procs for 1543 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.297149772 -198.297286066 -198.297286066 Force two-norm initial, final = 0.325507 2.64289e-11 Force max component initial, final = 0.2436 1.97045e-11 Final line search alpha, max atom move = 1 1.97045e-11 Iterations, force evaluations = 1543 3086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.634 | 35.634 | 35.634 | 0.0 | 94.33 Neigh | 0.3206 | 0.3206 | 0.3206 | 0.0 | 0.85 Comm | 0.429 | 0.429 | 0.429 | 0.0 | 1.14 Output | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.00 Modify | 0.0033965 | 0.0033965 | 0.0033965 | 0.0 | 0.01 Other | | 1.387 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1516055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516055 -198.29437 -198.29437 2.3940754 -61.627135 60.085253 8.7241085 -198.29437 0 1516100 -198.29447 -198.29447 0.56296969 0.34123852 0.48481032 0.86286022 -198.29447 0 1516200 -198.29447 -198.29447 0.29541139 0.13438337 0.10590748 0.64594332 -198.29447 0 1516300 -198.29447 -198.29447 0.29753425 0.11725572 0.1670239 0.60832313 -198.29447 0 1516400 -198.29447 -198.29447 0.17534933 0.11157073 0.10610655 0.30837071 -198.29447 0 1516500 -198.29447 -198.29447 0.0069874973 0.0011465983 0.0063744197 0.013441474 -198.29447 0 1516600 -198.29447 -198.29447 0.0036168755 0.024519883 0.015862684 -0.02953194 -198.29447 0 1516700 -198.29447 -198.29447 0.029180931 0.01591002 0.020377098 0.051255675 -198.29447 0 1516736 -198.29447 -198.29447 -0.0015680027 -0.0013729598 -0.00063759709 -0.0026934513 -198.29447 0 Loop time of 16.5209 on 1 procs for 681 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.294365792 -198.294471378 -198.294471378 Force two-norm initial, final = 0.352446 1.363e-05 Force max component initial, final = 0.251028 1.09712e-05 Final line search alpha, max atom move = 1 1.09712e-05 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.346 | 15.346 | 15.346 | 0.0 | 92.89 Neigh | 0.1001 | 0.1001 | 0.1001 | 0.0 | 0.61 Comm | 0.27295 | 0.27295 | 0.27295 | 0.0 | 1.65 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0015278 | 0.0015278 | 0.0015278 | 0.0 | 0.01 Other | | 0.8004 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1516736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516736 -198.28168 -198.28168 -1.38339 -73.816548 55.91661 13.749768 -198.28168 0 1516800 -198.28186 -198.28186 0.25981799 0.49914445 -1.0983992 1.3787088 -198.28186 0 1516900 -198.28186 -198.28186 0.27431356 0.44725934 0.40067165 -0.024990305 -198.28186 0 1517000 -198.28186 -198.28186 0.2010001 0.3395101 0.33824816 -0.074757962 -198.28186 0 1517100 -198.28186 -198.28186 -0.00072674435 0.042536226 -0.017031043 -0.027685415 -198.28186 0 1517200 -198.28186 -198.28186 0.010826275 0.0068470539 -0.0033484413 0.028980211 -198.28186 0 1517293 -198.28186 -198.28186 0.00010426518 -0.0006499761 -6.5075851e-05 0.0010278475 -198.28186 0 Loop time of 13.7484 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.281677697 -198.281858419 -198.281858419 Force two-norm initial, final = 0.381791 5.977e-06 Force max component initial, final = 0.300686 4.18655e-06 Final line search alpha, max atom move = 1 4.18655e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.803 | 12.803 | 12.803 | 0.0 | 93.12 Neigh | 0.25546 | 0.25546 | 0.25546 | 0.0 | 1.86 Comm | 0.17231 | 0.17231 | 0.17231 | 0.0 | 1.25 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.00 Modify | 0.029728 | 0.029728 | 0.029728 | 0.0 | 0.22 Other | | 0.4876 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 1517293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517293 -198.2626 -198.2626 4.0247077 -67.95431 51.500853 28.527581 -198.2626 0 1517300 -198.2628 -198.2628 -3.2957968 -5.9022422 -7.362683 3.3775348 -198.2628 0 1517400 -198.26286 -198.26286 0.33229586 0.57228604 1.0851981 -0.66059653 -198.26286 0 1517500 -198.26287 -198.26287 -1.6013359 -1.8832288 -2.4765028 -0.44427618 -198.26287 0 1517600 -198.26287 -198.26287 -0.15290933 -0.28520555 -0.41662938 0.24310692 -198.26287 0 1517700 -198.26287 -198.26287 0.013313972 0.0032987488 0.019254724 0.017388442 -198.26287 0 1517800 -198.26287 -198.26287 -0.0038153986 -0.0018343853 0.010521145 -0.020132956 -198.26287 0 1517900 -198.26287 -198.26287 -0.012517623 -0.011288 -0.017512949 -0.0087519217 -198.26287 0 1518000 -198.26287 -198.26287 -0.010152189 -0.077702033 0.056531334 -0.0092858696 -198.26287 0 1518100 -198.26287 -198.26287 -0.00024821916 0.0048607849 0.0033462865 -0.0089517289 -198.26287 0 1518200 -198.26287 -198.26287 -8.0449613e-05 -4.4268988e-06 -3.5723503e-06 -0.00023334959 -198.26287 0 1518300 -198.26287 -198.26287 -3.701263e-06 -3.0837323e-06 -3.0103626e-06 -5.009694e-06 -198.26287 0 1518400 -198.26287 -198.26287 -1.779459e-06 -1.5475659e-06 -2.790536e-06 -1.0002749e-06 -198.26287 0 1518500 -198.26287 -198.26287 6.3611045e-07 6.9972784e-07 1.2761292e-08 1.1958422e-06 -198.26287 0 1518570 -198.26287 -198.26287 -1.8149846e-08 -2.2043915e-08 -1.961806e-08 -1.2787564e-08 -198.26287 0 Loop time of 31.694 on 1 procs for 1277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.262598641 -198.262870386 -198.262870386 Force two-norm initial, final = 0.367288 1.35662e-10 Force max component initial, final = 0.276805 8.9834e-11 Final line search alpha, max atom move = 1 8.9834e-11 Iterations, force evaluations = 1277 2553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.344 | 29.344 | 29.344 | 0.0 | 92.58 Neigh | 0.68457 | 0.68457 | 0.68457 | 0.0 | 2.16 Comm | 0.44955 | 0.44955 | 0.44955 | 0.0 | 1.42 Output | 0.00057936 | 0.00057936 | 0.00057936 | 0.0 | 0.00 Modify | 0.019087 | 0.019087 | 0.019087 | 0.0 | 0.06 Other | | 1.197 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 102 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 : 1518570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518570 -198.24071 -198.24071 6.8354304 -62.6803 45.295977 37.890614 -198.24071 0 1518600 -198.241 -198.241 -0.029064005 -1.3112583 2.1139554 -0.88988905 -198.241 0 1518700 -198.24102 -198.24102 -0.30488673 0.15084586 0.52915619 -1.5946623 -198.24102 0 1518800 -198.24102 -198.24102 0.0005221433 0.077322537 0.55059411 -0.62635021 -198.24102 0 1518900 -198.24102 -198.24102 0.030824102 0.013336846 0.026201203 0.052934257 -198.24102 0 1519000 -198.24102 -198.24102 -0.00012510548 0.00060536743 0.018776671 -0.019757354 -198.24102 0 1519100 -198.24102 -198.24102 -0.0019992822 -0.0012627606 -0.0027456863 -0.0019893998 -198.24102 0 1519200 -198.24102 -198.24102 3.1930088e-05 1.9596761e-05 3.380576e-05 4.2387744e-05 -198.24102 0 1519258 -198.24102 -198.24102 -1.2932504e-05 1.9899975e-05 -2.5839875e-05 -3.2857612e-05 -198.24102 0 Loop time of 17.3775 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.240710515 -198.241024315 -198.241024315 Force two-norm initial, final = 0.352247 1.8907e-07 Force max component initial, final = 0.255333 1.33835e-07 Final line search alpha, max atom move = 1 1.33835e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.813 | 15.813 | 15.813 | 0.0 | 91.00 Neigh | 0.53822 | 0.53822 | 0.53822 | 0.0 | 3.10 Comm | 0.21532 | 0.21532 | 0.21532 | 0.0 | 1.24 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0015335 | 0.0015335 | 0.0015335 | 0.0 | 0.01 Other | | 0.8092 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 82 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 : 1519258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519258 -198.2194 -198.2194 6.9567409 -53.090118 38.010165 35.950176 -198.2194 0 1519300 -198.21966 -198.21966 -0.077531795 1.3710799 0.001493507 -1.6051688 -198.21966 0 1519400 -198.21968 -198.21968 0.066471218 0.17272601 0.1789278 -0.15224016 -198.21968 0 1519500 -198.21968 -198.21968 0.14046074 0.28404256 0.078941716 0.058397943 -198.21968 0 1519600 -198.21968 -198.21968 0.010834017 0.02365253 -0.0020348165 0.010884339 -198.21968 0 1519700 -198.21968 -198.21968 -0.0011056866 -0.0014736705 -0.0028251073 0.00098171807 -198.21968 0 1519745 -198.21968 -198.21968 0.0034677442 0.0046374122 0.002995117 0.0027707033 -198.21968 0 Loop time of 12.4902 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 = -198.219401628 -198.219678559 -198.219678559 Force two-norm initial, final = 0.305236 3.13881e-05 Force max component initial, final = 0.216279 1.88987e-05 Final line search alpha, max atom move = 1 1.88987e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.348 | 11.348 | 11.348 | 0.0 | 90.86 Neigh | 0.50399 | 0.50399 | 0.50399 | 0.0 | 4.04 Comm | 0.192 | 0.192 | 0.192 | 0.0 | 1.54 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.00 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.01 Other | | 0.4449 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 78 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519745 -198.2013 -198.2013 6.4475228 -42.501477 29.189513 32.654532 -198.2013 0 1519800 -198.20149 -198.20149 0.9460086 1.3682944 1.9897213 -0.51998994 -198.20149 0 1519900 -198.2015 -198.2015 -0.18322533 0.72314311 -0.0032557997 -1.2695633 -198.2015 0 1520000 -198.2015 -198.2015 0.046582169 0.20480222 -0.044047178 -0.021008537 -198.2015 0 1520100 -198.2015 -198.2015 0.052705796 0.057136073 0.049843199 0.051138116 -198.2015 0 1520200 -198.2015 -198.2015 0.013387425 0.027815333 0.017388627 -0.0050416855 -198.2015 0 1520300 -198.2015 -198.2015 0.00010043535 0.00065258193 -0.00041172188 6.0445998e-05 -198.2015 0 1520400 -198.2015 -198.2015 2.958623e-07 1.0024417e-06 2.2891705e-07 -3.4377181e-07 -198.2015 0 1520500 -198.2015 -198.2015 -2.5157503e-08 -3.6438695e-08 -1.4398813e-08 -2.4635001e-08 -198.2015 0 1520600 -198.2015 -198.2015 2.2900527e-09 -8.5953003e-10 5.0614833e-09 2.6682048e-09 -198.2015 0 1520700 -198.2015 -198.2015 -3.0079732e-10 -5.2694297e-10 -3.840216e-11 -3.3704683e-10 -198.2015 0 1520800 -198.2015 -198.2015 -1.3949786e-09 1.9393789e-10 -2.1581276e-09 -2.220746e-09 -198.2015 0 1520864 -198.2015 -198.2015 -9.50775e-11 4.402668e-10 -1.2231661e-10 -6.0318269e-10 -198.2015 0 Loop time of 27.8225 on 1 procs for 1119 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.201303007 -198.201503556 -198.201503556 Force two-norm initial, final = 0.250057 3.19093e-12 Force max component initial, final = 0.173153 2.45722e-12 Final line search alpha, max atom move = 1 2.45722e-12 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.684 | 25.684 | 25.684 | 0.0 | 92.31 Neigh | 0.69428 | 0.69428 | 0.69428 | 0.0 | 2.50 Comm | 0.44064 | 0.44064 | 0.44064 | 0.0 | 1.58 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.00 Modify | 0.0024209 | 0.0024209 | 0.0024209 | 0.0 | 0.01 Other | | 1.001 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 94 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 : 1520864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520864 -198.18834 -198.18834 3.5258979 -29.892439 18.271075 22.199058 -198.18834 0 1520900 -198.18843 -198.18843 -2.0706042 2.3020609 -3.7635733 -4.7503003 -198.18843 0 1521000 -198.18843 -198.18843 0.92895778 0.80978847 1.2684491 0.70863576 -198.18843 0 1521100 -198.18843 -198.18843 0.33268906 -0.32474424 0.67024299 0.65256842 -198.18843 0 1521200 -198.18843 -198.18843 0.02541999 -0.01604089 0.02982499 0.06247587 -198.18843 0 1521300 -198.18843 -198.18843 0.0091569115 -0.0027239516 0.0097091085 0.020485578 -198.18843 0 1521400 -198.18843 -198.18843 0.00042140042 0.0013195185 -0.00036530582 0.00030998855 -198.18843 0 1521500 -198.18843 -198.18843 4.5635934e-06 3.7416975e-05 -1.4297757e-05 -9.4284377e-06 -198.18843 0 1521570 -198.18843 -198.18843 1.8667954e-05 2.0017733e-05 1.5844919e-05 2.014121e-05 -198.18843 0 Loop time of 17.4969 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.188336023 -198.188434663 -198.188434663 Force two-norm initial, final = 0.170048 1.34103e-07 Force max component initial, final = 0.12179 8.20562e-08 Final line search alpha, max atom move = 1 8.20562e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.32 | 16.32 | 16.32 | 0.0 | 93.28 Neigh | 0.27214 | 0.27214 | 0.27214 | 0.0 | 1.56 Comm | 0.16442 | 0.16442 | 0.16442 | 0.0 | 0.94 Output | 0.016643 | 0.016643 | 0.016643 | 0.0 | 0.10 Modify | 0.013751 | 0.013751 | 0.013751 | 0.0 | 0.08 Other | | 0.7096 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 48 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521570 -198.18175 -198.18175 2.2032729 -14.651381 9.3623683 11.898831 -198.18175 0 1521600 -198.18178 -198.18178 0.59414941 -0.21273284 2.2365159 -0.24133488 -198.18178 0 1521700 -198.18178 -198.18178 -0.30214841 -0.36624107 -0.41272603 -0.12747812 -198.18178 0 1521800 -198.18178 -198.18178 0.052685341 0.10429003 0.018383942 0.035382053 -198.18178 0 1521900 -198.18178 -198.18178 -0.054573314 -0.037046247 -0.027048623 -0.099625073 -198.18178 0 1522000 -198.18178 -198.18178 0.0039071761 0.011023086 0.00072507543 -2.6633743e-05 -198.18178 0 1522100 -198.18178 -198.18178 -0.0012063166 -0.011022854 -0.0073680056 0.01477191 -198.18178 0 1522200 -198.18178 -198.18178 0.0020001725 0.0023293626 0.0048889492 -0.0012177944 -198.18178 0 1522300 -198.18178 -198.18178 -0.00011664914 -0.00010049506 -0.00010521346 -0.0001442389 -198.18178 0 1522364 -198.18178 -198.18178 1.2964085e-07 4.5464724e-07 -1.9035094e-08 -4.6689594e-08 -198.18178 0 Loop time of 19.4701 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 = -198.181752568 -198.181780144 -198.181780144 Force two-norm initial, final = 0.0864253 1.89215e-09 Force max component initial, final = 0.0596955 1.85259e-09 Final line search alpha, max atom move = 1 1.85259e-09 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.343 | 18.343 | 18.343 | 0.0 | 94.21 Neigh | 0.10126 | 0.10126 | 0.10126 | 0.0 | 0.52 Comm | 0.30368 | 0.30368 | 0.30368 | 0.0 | 1.56 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0017238 | 0.0017238 | 0.0017238 | 0.0 | 0.01 Other | | 0.7203 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 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 : 1522364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522364 -198.18233 -198.18233 -0.47818654 1.8988789 -1.9761165 -1.3573221 -198.18233 0 1522400 -198.18233 -198.18233 -0.055100919 0.27857419 0.12697977 -0.57085672 -198.18233 0 1522500 -198.18233 -198.18233 -0.051578994 -0.084852197 -0.058162976 -0.011721807 -198.18233 0 1522600 -198.18233 -198.18233 -0.032768912 -0.018877097 -0.03924481 -0.040184828 -198.18233 0 1522700 -198.18233 -198.18233 -0.031599244 -0.029558062 -0.049626238 -0.015613432 -198.18233 0 1522800 -198.18233 -198.18233 0.0018839521 0.0080196184 -0.00085755591 -0.0015102061 -198.18233 0 1522899 -198.18233 -198.18233 0.005487364 -0.0075823562 0.010414424 0.013630024 -198.18233 0 Loop time of 13.1142 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.182330812 -198.182332482 -198.182332482 Force two-norm initial, final = 0.0127706 7.74731e-05 Force max component initial, final = 0.00805164 5.55353e-05 Final line search alpha, max atom move = 1 5.55353e-05 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.254 | 12.254 | 12.254 | 0.0 | 93.44 Neigh | 0.031482 | 0.031482 | 0.031482 | 0.0 | 0.24 Comm | 0.25332 | 0.25332 | 0.25332 | 0.0 | 1.93 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.01 Other | | 0.5736 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522899 -198.19005 -198.19005 -2.638973 16.269604 -11.213773 -12.972751 -198.19005 0 1522900 -198.19005 -198.19005 2.8783732 2.7233732 0.14533129 5.7664152 -198.19005 0 1523000 -198.19008 -198.19008 -0.0706066 -0.063021144 -0.037020069 -0.11177859 -198.19008 0 1523100 -198.19008 -198.19008 -0.016766116 -0.015911483 -0.031976169 -0.0024106976 -198.19008 0 1523200 -198.19008 -198.19008 0.023182921 0.025809551 0.029824565 0.013914648 -198.19008 0 1523300 -198.19008 -198.19008 3.3981845e-05 -0.0017854382 -0.0013850558 0.0032724395 -198.19008 0 1523400 -198.19008 -198.19008 -3.8766311e-07 -2.0927979e-06 1.4081761e-06 -4.7836758e-07 -198.19008 0 1523500 -198.19008 -198.19008 -2.393163e-08 -2.5250211e-07 1.3603527e-07 4.4671949e-08 -198.19008 0 1523600 -198.19008 -198.19008 2.3911963e-08 9.5593649e-08 -2.944862e-08 5.5908593e-09 -198.19008 0 1523700 -198.19008 -198.19008 -4.3573351e-10 -6.3848269e-10 -1.7646707e-09 1.0959529e-09 -198.19008 0 1523800 -198.19008 -198.19008 9.8810042e-11 -6.6088833e-10 2.1967407e-10 7.3764438e-10 -198.19008 0 1523885 -198.19008 -198.19008 1.6432093e-10 -1.8162555e-11 5.7966093e-10 -6.8535577e-11 -198.19008 0 Loop time of 24.2213 on 1 procs for 986 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190046233 -198.190079999 -198.190079999 Force two-norm initial, final = 0.0969357 2.55553e-12 Force max component initial, final = 0.0662898 2.3619e-12 Final line search alpha, max atom move = 1 2.3619e-12 Iterations, force evaluations = 986 1971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.594 | 22.594 | 22.594 | 0.0 | 93.28 Neigh | 0.18276 | 0.18276 | 0.18276 | 0.0 | 0.75 Comm | 0.35116 | 0.35116 | 0.35116 | 0.0 | 1.45 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.0021012 | 0.0021012 | 0.0021012 | 0.0 | 0.01 Other | | 1.091 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 1523885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523885 -198.20412 -198.20412 -5.7531446 28.771387 -21.361973 -24.668847 -198.20412 0 1523900 -198.20421 -198.20421 0.055037409 -2.0263181 2.1212751 0.070155229 -198.20421 0 1524000 -198.20423 -198.20423 0.49419335 -0.33156452 0.31138167 1.5027629 -198.20423 0 1524100 -198.20423 -198.20423 -0.45486141 0.35657354 -0.58110085 -1.1400569 -198.20423 0 1524200 -198.20423 -198.20423 0.031885269 0.015424978 0.061103779 0.01912705 -198.20423 0 1524300 -198.20423 -198.20423 5.1301018e-05 0.0004485063 -0.0004362474 0.00014164415 -198.20423 0 1524400 -198.20423 -198.20423 -6.8243296e-06 -9.4872141e-06 -6.5854417e-07 -1.0327231e-05 -198.20423 0 1524451 -198.20423 -198.20423 5.7113287e-07 2.4201711e-06 -1.2728356e-06 5.6606301e-07 -198.20423 0 Loop time of 14.6311 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 = -198.20412092 -198.204233052 -198.204233052 Force two-norm initial, final = 0.178364 1.13996e-08 Force max component initial, final = 0.117225 9.85859e-09 Final line search alpha, max atom move = 1 9.85859e-09 Iterations, force evaluations = 566 1132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.019 | 13.019 | 13.019 | 0.0 | 88.98 Neigh | 0.71454 | 0.71454 | 0.71454 | 0.0 | 4.88 Comm | 0.16391 | 0.16391 | 0.16391 | 0.0 | 1.12 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.00 Modify | 0.017602 | 0.017602 | 0.017602 | 0.0 | 0.12 Other | | 0.7153 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 106 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524451 -198.22317 -198.22317 -6.5870408 42.269063 -30.607762 -31.422423 -198.22317 0 1524500 -198.22336 -198.22336 -0.31944833 2.5283852 -0.19205026 -3.29468 -198.22336 0 1524600 -198.22337 -198.22337 -0.20089351 -0.083617954 -0.20366958 -0.31539301 -198.22337 0 1524700 -198.22338 -198.22338 -0.14128757 0.028149287 0.18323982 -0.63525181 -198.22338 0 1524800 -198.22338 -198.22338 0.016178279 0.023375546 0.024230643 0.0009286484 -198.22338 0 1524900 -198.22338 -198.22338 0.10291871 0.10807731 0.14308858 0.057590244 -198.22338 0 1525000 -198.22338 -198.22338 0.037916224 -0.0074781682 0.018727445 0.10249939 -198.22338 0 1525100 -198.22338 -198.22338 0.00037087778 -0.0081962469 -0.0017287582 0.011037638 -198.22338 0 1525200 -198.22338 -198.22338 -0.0043226638 -0.0014365385 -0.0058439509 -0.0056875021 -198.22338 0 1525300 -198.22338 -198.22338 -0.0059666472 -0.0035523608 -0.011539138 -0.0028084427 -198.22338 0 1525400 -198.22338 -198.22338 -0.0028482015 -0.00084362967 -0.010363713 0.0026627384 -198.22338 0 1525500 -198.22338 -198.22338 -0.0009529615 -0.00016237245 -0.0034911167 0.00079460466 -198.22338 0 1525506 -198.22338 -198.22338 -0.00042190552 -0.00055595312 -0.0039769174 0.003267154 -198.22338 0 Loop time of 26.4096 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.223171565 -198.223377704 -198.223377704 Force two-norm initial, final = 0.249612 2.13659e-05 Force max component initial, final = 0.172211 1.62043e-05 Final line search alpha, max atom move = 1 1.62043e-05 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.056 | 24.056 | 24.056 | 0.0 | 91.09 Neigh | 0.59707 | 0.59707 | 0.59707 | 0.0 | 2.26 Comm | 0.47686 | 0.47686 | 0.47686 | 0.0 | 1.81 Output | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.00 Modify | 0.0023148 | 0.0023148 | 0.0023148 | 0.0 | 0.01 Other | | 1.277 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 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 : 1525506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525506 -198.24515 -198.24515 -6.9806617 54.107402 -38.997052 -36.052336 -198.24515 0 1525600 -198.24542 -198.24542 -2.3930871 -1.6095507 -3.0664926 -2.503218 -198.24542 0 1525700 -198.24543 -198.24543 0.11989123 0.26015854 0.23702854 -0.1375134 -198.24543 0 1525800 -198.24543 -198.24543 0.066996737 0.062401098 0.14406083 -0.0054717155 -198.24543 0 1525900 -198.24543 -198.24543 0.016361163 0.014963341 0.022469163 0.011650986 -198.24543 0 1526000 -198.24543 -198.24543 0.010793869 0.015837497 -0.0004257848 0.016969896 -198.24543 0 1526100 -198.24543 -198.24543 0.0053626669 -0.0048516953 0.0044650845 0.016474611 -198.24543 0 1526200 -198.24543 -198.24543 -0.00059065234 -0.0030714097 -0.0032825378 0.0045819906 -198.24543 0 1526300 -198.24543 -198.24543 -0.0016390168 -0.0019299184 -0.0025120772 -0.00047505483 -198.24543 0 1526400 -198.24543 -198.24543 -6.9946929e-06 6.499322e-05 0.00010031241 -0.00018628971 -198.24543 0 1526500 -198.24543 -198.24543 -1.7909143e-06 -2.6945356e-06 -3.6559248e-06 9.7771739e-07 -198.24543 0 1526600 -198.24543 -198.24543 -3.1392231e-08 -9.072373e-08 -4.119421e-08 3.7741246e-08 -198.24543 0 1526700 -198.24543 -198.24543 3.3236122e-10 5.4205688e-10 1.0078172e-09 -5.5279039e-10 -198.24543 0 1526734 -198.24543 -198.24543 9.4543144e-11 -2.9568433e-10 4.1574002e-10 1.6357374e-10 -198.24543 0 Loop time of 31.1533 on 1 procs for 1228 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.245151102 -198.245432494 -198.245432494 Force two-norm initial, final = 0.310381 2.84321e-12 Force max component initial, final = 0.220428 1.69397e-12 Final line search alpha, max atom move = 1 1.69397e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.364 | 28.364 | 28.364 | 0.0 | 91.05 Neigh | 1.0725 | 1.0725 | 1.0725 | 0.0 | 3.44 Comm | 0.46159 | 0.46159 | 0.46159 | 0.0 | 1.48 Output | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.00 Modify | 0.0026462 | 0.0026462 | 0.0026462 | 0.0 | 0.01 Other | | 1.252 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 170 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 : 1526734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526734 -198.26731 -198.26731 -6.9725898 61.89325 -46.569317 -36.241703 -198.26731 0 1526800 -198.26762 -198.26762 -0.1991827 -0.82875194 -0.90341642 1.1346203 -198.26762 0 1526900 -198.26763 -198.26763 -0.044837061 0.018999048 -0.20320109 0.049690864 -198.26763 0 1527000 -198.26763 -198.26763 -0.07932692 -0.034663899 -0.087037876 -0.11627899 -198.26763 0 1527100 -198.26763 -198.26763 -0.17442483 -0.16573302 -0.36905934 0.011517891 -198.26763 0 1527185 -198.26763 -198.26763 -0.0022336647 0.00047771915 -0.0022488509 -0.0049298624 -198.26763 0 Loop time of 11.6318 on 1 procs for 451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.267314697 -198.267629859 -198.267629859 Force two-norm initial, final = 0.349721 3.82987e-05 Force max component initial, final = 0.252131 2.00843e-05 Final line search alpha, max atom move = 1 2.00843e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.171 | 10.171 | 10.171 | 0.0 | 87.45 Neigh | 0.80909 | 0.80909 | 0.80909 | 0.0 | 6.96 Comm | 0.17013 | 0.17013 | 0.17013 | 0.0 | 1.46 Output | 0.016409 | 0.016409 | 0.016409 | 0.0 | 0.14 Modify | 0.017303 | 0.017303 | 0.017303 | 0.0 | 0.15 Other | | 0.4474 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 100 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 : 1527185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527185 -198.28634 -198.28634 -4.8711645 66.230847 -52.561515 -28.282825 -198.28634 0 1527200 -198.28657 -198.28657 0.95492617 0.70310722 2.6135387 -0.45186744 -198.28657 0 1527300 -198.2866 -198.2866 -0.99070126 -0.2451956 -0.98894625 -1.7379619 -198.2866 0 1527400 -198.2866 -198.2866 -0.14123821 -0.21203832 -0.32175234 0.11007602 -198.2866 0 1527500 -198.2866 -198.2866 0.01294378 -0.34481655 0.10392622 0.27972167 -198.2866 0 1527600 -198.2866 -198.2866 -0.0031927064 0.0005741126 0.00093259444 -0.011084826 -198.2866 0 1527700 -198.2866 -198.2866 0.0073954444 0.010505854 0.0087254495 0.0029550292 -198.2866 0 1527800 -198.2866 -198.2866 0.0011438919 0.0019959758 0.0013625946 7.3105208e-05 -198.2866 0 1527900 -198.2866 -198.2866 -0.020638761 -0.025091034 -0.010017303 -0.026807945 -198.2866 0 1528000 -198.2866 -198.2866 -0.00059722227 -6.1906911e-05 -0.0018067758 7.7015886e-05 -198.2866 0 1528100 -198.2866 -198.2866 -0.00059375064 -0.00095240407 0.00035918014 -0.001188028 -198.2866 0 1528200 -198.2866 -198.2866 -0.0026554844 -0.0046490231 -0.0018420081 -0.0014754221 -198.2866 0 1528300 -198.2866 -198.2866 -1.6862785e-06 -5.2728146e-06 2.7535012e-06 -2.5395221e-06 -198.2866 0 1528309 -198.2866 -198.2866 -2.2310658e-07 -1.3748265e-05 -1.2255138e-05 2.5334084e-05 -198.2866 0 Loop time of 27.761 on 1 procs for 1124 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.286344228 -198.286600372 -198.286600372 Force two-norm initial, final = 0.364128 1.78466e-07 Force max component initial, final = 0.269783 1.03203e-07 Final line search alpha, max atom move = 0.5 5.16014e-08 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.735 | 25.735 | 25.735 | 0.0 | 92.70 Neigh | 0.38406 | 0.38406 | 0.38406 | 0.0 | 1.38 Comm | 0.42671 | 0.42671 | 0.42671 | 0.0 | 1.54 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.00 Modify | 0.043206 | 0.043206 | 0.043206 | 0.0 | 0.16 Other | | 1.171 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 1528309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528309 -198.29847 -198.29847 -3.3485091 66.965219 -56.566814 -20.443933 -198.29847 0 1528400 -198.29865 -198.29865 -1.1863129 -2.0423926 -1.9508826 0.43433659 -198.29865 0 1528500 -198.29865 -198.29865 0.01974343 0.071291048 0.063223618 -0.075284376 -198.29865 0 1528600 -198.29865 -198.29865 0.0065305351 -0.019639356 0.015735287 0.023495674 -198.29865 0 1528700 -198.29865 -198.29865 0.011755934 0.0081896149 -0.00041699121 0.027495178 -198.29865 0 1528800 -198.29865 -198.29865 -0.001875665 0.015001604 0.0054671313 -0.026095731 -198.29865 0 1528900 -198.29865 -198.29865 0.00045136785 0.0025469335 -0.001552463 0.00035963304 -198.29865 0 1529000 -198.29865 -198.29865 0.00026397607 0.00035355183 0.00032414852 0.00011422787 -198.29865 0 1529031 -198.29865 -198.29865 1.1026891e-07 7.760289e-08 2.11986e-07 4.1217835e-08 -198.29865 0 Loop time of 17.9159 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.298474729 -198.298648196 -198.298648196 Force two-norm initial, final = 0.367036 5.6244e-08 Force max component initial, final = 0.272763 1.49173e-08 Final line search alpha, max atom move = 0.5 7.45865e-09 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.642 | 16.642 | 16.642 | 0.0 | 92.89 Neigh | 0.35253 | 0.35253 | 0.35253 | 0.0 | 1.97 Comm | 0.26413 | 0.26413 | 0.26413 | 0.0 | 1.47 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0016334 | 0.0016334 | 0.0016334 | 0.0 | 0.01 Other | | 0.6552 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 56 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1529031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529031 -198.30005 -198.30005 -1.4387567 59.917379 -59.156699 -5.07695 -198.30005 0 1529100 -198.30015 -198.30015 0.13079786 0.19921073 0.16182344 0.031359433 -198.30015 0 1529200 -198.30015 -198.30015 0.095328609 0.18594265 0.19570675 -0.095663578 -198.30015 0 1529300 -198.30015 -198.30015 0.065528763 0.14554623 0.13936349 -0.088323436 -198.30015 0 1529400 -198.30015 -198.30015 -0.0026975509 0.001209828 -0.025793218 0.016490738 -198.30015 0 1529500 -198.30015 -198.30015 -0.00533289 0.0054159605 -0.0043533083 -0.017061322 -198.30015 0 1529600 -198.30015 -198.30015 -0.0058421748 -0.0014500037 0.0011050223 -0.017181543 -198.30015 0 1529700 -198.30015 -198.30015 -0.0061904519 0.00035713314 -0.0020208957 -0.016907593 -198.30015 0 1529800 -198.30015 -198.30015 0.0010116557 0.0011247454 0.0014598034 0.00045041851 -198.30015 0 1529900 -198.30015 -198.30015 -1.4923561e-05 -1.409723e-05 -1.5798584e-05 -1.487487e-05 -198.30015 0 1530000 -198.30015 -198.30015 -4.9840875e-08 -6.7025028e-07 -1.1481262e-06 1.6688539e-06 -198.30015 0 1530100 -198.30015 -198.30015 -2.4536041e-08 -8.0368196e-08 5.2626651e-08 -4.5866577e-08 -198.30015 0 1530157 -198.30015 -198.30015 -7.4527894e-10 -1.5871784e-09 -1.2935265e-08 1.2286606e-08 -198.30015 0 Loop time of 27.3212 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.300051732 -198.300149186 -198.300149186 Force two-norm initial, final = 0.343614 1.47929e-10 Force max component initial, final = 0.244049 5.27057e-11 Final line search alpha, max atom move = 0.5 2.63528e-11 Iterations, force evaluations = 1126 2251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.618 | 25.618 | 25.618 | 0.0 | 93.77 Neigh | 0.052224 | 0.052224 | 0.052224 | 0.0 | 0.19 Comm | 0.46995 | 0.46995 | 0.46995 | 0.0 | 1.72 Output | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.00 Modify | 0.0024345 | 0.0024345 | 0.0024345 | 0.0 | 0.01 Other | | 1.178 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1530157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530157 -198.28796 -198.28796 3.4663486 49.537919 -59.935038 20.796164 -198.28796 0 1530200 -198.28811 -198.28811 0.82797396 1.0999019 0.98194475 0.40207524 -198.28811 0 1530300 -198.28812 -198.28812 -0.017526917 -0.64266722 0.13157562 0.45851085 -198.28812 0 1530400 -198.28812 -198.28812 -0.13732399 -0.016928589 -0.078401463 -0.31664193 -198.28812 0 1530500 -198.28812 -198.28812 -0.17502803 -0.081067594 -0.070390329 -0.37362616 -198.28812 0 1530600 -198.28812 -198.28812 0.050392231 0.026005518 0.027271504 0.097899672 -198.28812 0 1530700 -198.28812 -198.28812 -0.037140709 -0.07099464 -0.070236101 0.029808613 -198.28812 0 1530800 -198.28812 -198.28812 -0.042844795 -0.088653928 -0.087654503 0.047774047 -198.28812 0 1530900 -198.28812 -198.28812 0.0016229546 0.007537786 -0.029765139 0.027096217 -198.28812 0 1531000 -198.28812 -198.28812 0.043144493 0.062977111 -0.010356006 0.076812373 -198.28812 0 1531100 -198.28812 -198.28812 -0.0020395235 -0.026854566 0.024271037 -0.0035350415 -198.28812 0 1531189 -198.28812 -198.28812 2.7656793e-05 7.1797824e-05 -8.1406457e-06 1.93132e-05 -198.28812 0 Loop time of 25.5522 on 1 procs for 1032 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.287960782 -198.288120252 -198.288120252 Force two-norm initial, final = 0.328346 3.9321e-07 Force max component initial, final = 0.244118 2.92355e-07 Final line search alpha, max atom move = 1 2.92355e-07 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.466 | 23.466 | 23.466 | 0.0 | 91.84 Neigh | 0.45655 | 0.45655 | 0.45655 | 0.0 | 1.79 Comm | 0.33778 | 0.33778 | 0.33778 | 0.0 | 1.32 Output | 0.012674 | 0.012674 | 0.012674 | 0.0 | 0.05 Modify | 0.018611 | 0.018611 | 0.018611 | 0.0 | 0.07 Other | | 1.26 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 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 : 1531189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531189 -198.26019 -198.26019 8.8552933 37.195976 -57.40178 46.771684 -198.26019 0 1531200 -198.26056 -198.26056 -1.8420651 -1.6607834 -1.1175244 -2.7478876 -198.26056 0 1531300 -198.26064 -198.26064 -0.73392802 1.085691 0.86932708 -4.1568022 -198.26064 0 1531400 -198.26065 -198.26065 -0.80789035 -1.343043 -0.50238013 -0.57824791 -198.26065 0 1531500 -198.26065 -198.26065 -0.24856864 -0.12147618 -0.078001991 -0.54622775 -198.26065 0 1531600 -198.26065 -198.26065 -0.064449697 -0.047544788 -0.022293044 -0.12351126 -198.26065 0 1531700 -198.26065 -198.26065 -0.13294057 -0.11267131 -0.10785726 -0.17829313 -198.26065 0 1531800 -198.26065 -198.26065 0.003843363 0.01064061 -0.00046105569 0.0013505344 -198.26065 0 1531900 -198.26065 -198.26065 -0.0027901133 -0.0076614147 -0.0056883436 0.0049794185 -198.26065 0 1532000 -198.26065 -198.26065 0.018178779 0.016928789 0.015416888 0.02219066 -198.26065 0 1532093 -198.26065 -198.26065 -0.0021812665 -0.0026556943 -0.0022934468 -0.0015946586 -198.26065 0 Loop time of 22.3518 on 1 procs for 904 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.260190043 -198.260647207 -198.260647207 Force two-norm initial, final = 0.339899 2.39757e-05 Force max component initial, final = 0.233809 1.08158e-05 Final line search alpha, max atom move = 1 1.08158e-05 Iterations, force evaluations = 904 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.607 | 20.607 | 20.607 | 0.0 | 92.19 Neigh | 0.45173 | 0.45173 | 0.45173 | 0.0 | 2.02 Comm | 0.24434 | 0.24434 | 0.24434 | 0.0 | 1.09 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0019343 | 0.0019343 | 0.0019343 | 0.0 | 0.01 Other | | 1.046 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 1532093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532093 -198.21658 -198.21658 14.358315 20.397636 -52.651868 75.329178 -198.21658 0 1532100 -198.21722 -198.21722 0.16682386 -8.1637218 1.9781354 6.686058 -198.21722 0 1532200 -198.21756 -198.21756 0.86405995 0.9680787 -1.2157222 2.8398234 -198.21756 0 1532300 -198.21758 -198.21758 0.24803082 0.12889844 0.25985347 0.35534055 -198.21758 0 1532400 -198.21758 -198.21758 -0.28107995 -0.49550156 -0.62382531 0.27608701 -198.21758 0 1532500 -198.21758 -198.21758 -0.041272034 -0.11475094 -0.083116797 0.074051638 -198.21758 0 1532600 -198.21758 -198.21758 -0.044517395 -0.05508001 -0.029978225 -0.048493951 -198.21758 0 1532700 -198.21758 -198.21758 0.14579039 0.13356939 0.012146109 0.29165567 -198.21758 0 1532800 -198.21758 -198.21758 0.042191663 0.029486596 0.05518652 0.041901873 -198.21758 0 1532900 -198.21758 -198.21758 -0.0080144159 -0.017906002 0.0049106565 -0.011047902 -198.21758 0 1533000 -198.21758 -198.21758 -0.0028610739 -0.0052946049 -0.00049594509 -0.0027926716 -198.21758 0 1533100 -198.21758 -198.21758 -0.0010816514 -0.00097165355 -0.00059835435 -0.0016749463 -198.21758 0 1533200 -198.21758 -198.21758 -1.3585444e-05 -0.00014053499 0.00023319222 -0.00013341356 -198.21758 0 1533300 -198.21758 -198.21758 -1.4000836e-07 6.3527977e-06 -3.2531941e-06 -3.5196286e-06 -198.21758 0 1533400 -198.21758 -198.21758 -3.0195238e-08 9.6132723e-09 -6.258168e-08 -3.7617305e-08 -198.21758 0 1533500 -198.21758 -198.21758 1.6934366e-09 1.7882576e-09 1.2224119e-09 2.0696405e-09 -198.21758 0 1533594 -198.21758 -198.21758 -1.7972397e-10 1.0248852e-09 -1.6907274e-10 -1.3949844e-09 -198.21758 0 Loop time of 37.5541 on 1 procs for 1501 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.216575218 -198.217577112 -198.217577112 Force two-norm initial, final = 0.388706 8.23558e-12 Force max component initial, final = 0.306882 5.68199e-12 Final line search alpha, max atom move = 1 5.68199e-12 Iterations, force evaluations = 1501 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.287 | 34.287 | 34.287 | 0.0 | 91.30 Neigh | 1.0971 | 1.0971 | 1.0971 | 0.0 | 2.92 Comm | 0.50804 | 0.50804 | 0.50804 | 0.0 | 1.35 Output | 0.00074077 | 0.00074077 | 0.00074077 | 0.0 | 0.00 Modify | 0.031785 | 0.031785 | 0.031785 | 0.0 | 0.08 Other | | 1.629 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 186 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533594 -198.15862 -198.15862 20.292284 2.9455489 -47.057384 104.98869 -198.15862 0 1533600 -198.15972 -198.15972 24.312697 29.24933 16.298212 27.390549 -198.15972 0 1533700 -198.16032 -198.16032 3.1139373 0.26755871 8.798244 0.27600931 -198.16032 0 1533800 -198.16036 -198.16036 0.49357274 -0.30456806 -0.3191072 2.1043935 -198.16036 0 1533900 -198.16036 -198.16036 -0.39218874 -0.61517458 -0.95698019 0.39558854 -198.16036 0 1534000 -198.16036 -198.16036 0.090927698 0.070198076 0.063200764 0.13938425 -198.16036 0 1534100 -198.16036 -198.16036 0.23387297 0.17666359 0.10324673 0.4217086 -198.16036 0 1534200 -198.16036 -198.16036 -0.11143913 -0.13037759 -0.026130735 -0.17780907 -198.16036 0 1534300 -198.16036 -198.16036 -0.0049641912 -0.0042501742 -0.0060480902 -0.0045943093 -198.16036 0 1534400 -198.16036 -198.16036 0.0060632443 0.0063766383 0.0057331964 0.0060798983 -198.16036 0 1534500 -198.16036 -198.16036 0.0015689146 0.0038175233 0.0089322762 -0.0080430558 -198.16036 0 1534600 -198.16036 -198.16036 -0.0030242245 -0.0019876478 -0.00209703 -0.0049879958 -198.16036 0 1534700 -198.16036 -198.16036 -7.9642359e-05 -0.000239857 -0.00018493837 0.0001858683 -198.16036 0 1534800 -198.16036 -198.16036 -1.9863778e-07 1.1238647e-05 -1.310479e-05 1.2702289e-06 -198.16036 0 1534900 -198.16036 -198.16036 1.7560333e-08 1.6394973e-08 1.9025326e-08 1.7260699e-08 -198.16036 0 1534939 -198.16036 -198.16036 -4.5434206e-09 1.850404e-08 1.0573082e-08 -4.2707385e-08 -198.16036 0 Loop time of 34.0575 on 1 procs for 1345 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.158621171 -198.160362824 -198.160362824 Force two-norm initial, final = 0.47654 2.11906e-10 Force max component initial, final = 0.427766 1.73966e-10 Final line search alpha, max atom move = 1 1.73966e-10 Iterations, force evaluations = 1345 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.791 | 30.791 | 30.791 | 0.0 | 90.41 Neigh | 1.4265 | 1.4265 | 1.4265 | 0.0 | 4.19 Comm | 0.50745 | 0.50745 | 0.50745 | 0.0 | 1.49 Output | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.00 Modify | 0.019185 | 0.019185 | 0.019185 | 0.0 | 0.06 Other | | 1.313 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 208 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534939 -198.08935 -198.08935 23.87702 -14.276198 -41.304572 127.21183 -198.08935 0 1535000 -198.09166 -198.09166 11.66889 5.2727243 24.387343 5.3466027 -198.09166 0 1535100 -198.09178 -198.09178 2.6636126 2.1836701 1.7679679 4.0391996 -198.09178 0 1535200 -198.09182 -198.09182 1.5745827 2.3204023 1.2787995 1.1245464 -198.09182 0 1535300 -198.09182 -198.09182 -0.011208827 0.11824586 0.043614614 -0.19548696 -198.09182 0 1535400 -198.09182 -198.09182 -0.11607022 -0.048479741 -0.064268242 -0.23546267 -198.09182 0 1535500 -198.09182 -198.09182 -0.015774466 -0.026443604 -0.027487973 0.0066081796 -198.09182 0 1535600 -198.09182 -198.09182 0.24614459 0.20951423 0.2094254 0.31949414 -198.09182 0 1535700 -198.09182 -198.09182 -0.084167949 -0.06764186 -0.016969278 -0.16789271 -198.09182 0 1535800 -198.09182 -198.09182 -0.054998558 -0.036768677 0.014083623 -0.14231062 -198.09182 0 1535900 -198.09182 -198.09182 0.0036377826 0.0026406539 0.011345048 -0.0030723538 -198.09182 0 1536000 -198.09182 -198.09182 -9.3332585e-05 -0.00037036586 0.0002111533 -0.00012078519 -198.09182 0 1536100 -198.09182 -198.09182 -1.1324418e-05 2.3987432e-05 -4.7718932e-05 -1.0241753e-05 -198.09182 0 1536139 -198.09182 -198.09182 -2.6230871e-09 5.2411236e-09 -9.1575528e-09 -3.9528321e-09 -198.09182 0 Loop time of 30.4064 on 1 procs for 1200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.089352646 -198.091824235 -198.091824235 Force two-norm initial, final = 0.557645 3.84593e-10 Force max component initial, final = 0.518403 8.05733e-11 Final line search alpha, max atom move = 0.5 4.02866e-11 Iterations, force evaluations = 1200 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.406 | 27.406 | 27.406 | 0.0 | 90.13 Neigh | 1.2794 | 1.2794 | 1.2794 | 0.0 | 4.21 Comm | 0.4697 | 0.4697 | 0.4697 | 0.0 | 1.54 Output | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.00 Modify | 0.018878 | 0.018878 | 0.018878 | 0.0 | 0.06 Other | | 1.232 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 195 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 : 1536139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536139 -198.01266 -198.01266 28.269531 -27.588865 -34.528482 146.92594 -198.01266 0 1536200 -198.01551 -198.01551 -3.8966079 -4.0744659 -9.8032583 2.1879005 -198.01551 0 1536300 -198.0157 -198.0157 3.3456591 0.32083791 2.3141014 7.4020378 -198.0157 0 1536400 -198.01572 -198.01572 1.6436668 0.65811001 0.32473015 3.9481602 -198.01572 0 1536500 -198.01575 -198.01575 0.13501323 0.12258508 -0.041256293 0.3237109 -198.01575 0 1536600 -198.01575 -198.01575 -0.36015285 -0.574082 -0.43330218 -0.073074355 -198.01575 0 1536700 -198.01575 -198.01575 0.13237437 0.16782489 0.16813003 0.061168187 -198.01575 0 1536800 -198.01575 -198.01575 -0.3464206 -0.27134888 -0.40272209 -0.36519083 -198.01575 0 1536900 -198.01575 -198.01575 0.052104055 0.20990932 0.090309896 -0.14390705 -198.01575 0 1537000 -198.01575 -198.01575 0.012117137 -0.18852267 -0.024599284 0.24947336 -198.01575 0 1537100 -198.01575 -198.01575 0.11212291 0.15615078 0.13482328 0.045394681 -198.01575 0 1537200 -198.01575 -198.01575 0.095706766 0.1488715 0.15080103 -0.012552236 -198.01575 0 1537300 -198.01575 -198.01575 0.063331202 0.11696691 0.11924548 -0.046218786 -198.01575 0 1537400 -198.01575 -198.01575 0.058626894 0.11201281 0.11363514 -0.049767269 -198.01575 0 1537500 -198.01575 -198.01575 0.041683598 0.08302095 0.084939285 -0.04290944 -198.01575 0 1537600 -198.01575 -198.01575 -0.015606277 -0.015157881 -0.015151413 -0.016509537 -198.01575 0 1537700 -198.01575 -198.01575 0.013866973 0.011033358 0.016738357 0.013829204 -198.01575 0 1537800 -198.01575 -198.01575 0.026823648 0.068512161 -0.015307569 0.027266352 -198.01575 0 1537900 -198.01575 -198.01575 0.0049312601 0.0052434136 0.0056374897 0.0039128771 -198.01575 0 1538000 -198.01575 -198.01575 0.0015448399 0.0016175246 0.00036970095 0.0026472941 -198.01575 0 1538100 -198.01575 -198.01575 0.0011756101 -0.0002677833 0.00031585371 0.0034787599 -198.01575 0 1538200 -198.01575 -198.01575 0.00037777742 1.6861661e-05 9.5706105e-05 0.0010207645 -198.01575 0 1538300 -198.01575 -198.01575 9.481832e-06 -1.8551392e-05 3.0317933e-05 1.6678955e-05 -198.01575 0 1538360 -198.01575 -198.01575 1.0099319e-07 1.3145646e-07 1.111092e-07 6.0413924e-08 -198.01575 0 Loop time of 57.0857 on 1 procs for 2221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.012664815 -198.01575222 -198.01575222 Force two-norm initial, final = 0.635875 1.25277e-09 Force max component initial, final = 0.598869 5.36023e-10 Final line search alpha, max atom move = 1 5.36023e-10 Iterations, force evaluations = 2221 4442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.064 | 51.064 | 51.064 | 0.0 | 89.45 Neigh | 2.805 | 2.805 | 2.805 | 0.0 | 4.91 Comm | 0.9368 | 0.9368 | 0.9368 | 0.0 | 1.64 Output | 0.0010824 | 0.0010824 | 0.0010824 | 0.0 | 0.00 Modify | 0.017183 | 0.017183 | 0.017183 | 0.0 | 0.03 Other | | 2.261 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 450 Dangerous builds = 360 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538360 -197.93277 -197.93277 28.993805 -39.059177 -28.557659 154.59825 -197.93277 0 1538400 -197.9359 -197.9359 4.50296 -3.3128469 -6.5646993 23.386426 -197.9359 0 1538500 -197.93608 -197.93608 2.1989926 2.6201709 0.23858905 3.7382179 -197.93608 0 1538600 -197.93614 -197.93614 -0.8723689 -0.17494466 -1.7916391 -0.65052292 -197.93614 0 1538700 -197.93614 -197.93614 -0.22310351 -0.12849729 -0.20309364 -0.33771959 -197.93614 0 1538800 -197.93614 -197.93614 -0.16129028 -0.25610999 -0.25983735 0.032076495 -197.93614 0 1538900 -197.93614 -197.93614 -0.16874861 -0.27265624 -0.28099862 0.047409021 -197.93614 0 1539000 -197.93614 -197.93614 -0.085874008 -0.17492258 -0.17268644 0.089986996 -197.93614 0 1539100 -197.93614 -197.93614 -0.12760016 -0.061353109 -0.095687358 -0.22576 -197.93614 0 1539200 -197.93614 -197.93614 -0.14570932 -0.090771201 -0.092586419 -0.25377033 -197.93614 0 1539300 -197.93614 -197.93614 -0.0041241955 0.018208224 0.017513418 -0.048094228 -197.93614 0 1539400 -197.93614 -197.93614 0.011879362 0.0082768776 0.0015264845 0.025834723 -197.93614 0 1539500 -197.93614 -197.93614 -0.0075965044 -0.0038672735 -0.0087677096 -0.01015453 -197.93614 0 1539600 -197.93614 -197.93614 -0.0014815137 -0.0025817513 0.0014885993 -0.0033513891 -197.93614 0 1539700 -197.93614 -197.93614 -0.0033631239 -0.0024728336 -0.005247337 -0.0023692012 -197.93614 0 1539800 -197.93614 -197.93614 7.4316828e-05 0.00054040617 -0.0003732333 5.5777615e-05 -197.93614 0 1539900 -197.93614 -197.93614 -3.5395761e-05 -5.7722561e-05 -4.6089982e-05 -2.3747399e-06 -197.93614 0 1540000 -197.93614 -197.93614 -4.1529162e-05 -3.3554816e-05 -6.6509025e-06 -8.4381767e-05 -197.93614 0 1540100 -197.93614 -197.93614 -1.3670723e-05 -7.7937175e-06 -2.9131233e-05 -4.0872181e-06 -197.93614 0 1540200 -197.93614 -197.93614 -6.3303655e-05 -5.3977655e-05 -8.8052524e-05 -4.7880786e-05 -197.93614 0 1540300 -197.93614 -197.93614 3.1582775e-05 5.9856331e-06 5.7566631e-05 3.119606e-05 -197.93614 0 1540400 -197.93614 -197.93614 -1.2483599e-05 -1.0287823e-05 -1.8109526e-05 -9.0534468e-06 -197.93614 0 1540500 -197.93614 -197.93614 -2.1649782e-06 -8.3271707e-07 -5.3881392e-06 -2.7407817e-07 -197.93614 0 1540593 -197.93614 -197.93614 1.7289519e-06 2.0835485e-06 4.5840742e-06 -1.4807669e-06 -197.93614 0 Loop time of 56.1395 on 1 procs for 2233 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.932766436 -197.936140076 -197.936140076 Force two-norm initial, final = 0.671443 2.18623e-08 Force max component initial, final = 0.630258 1.86919e-08 Final line search alpha, max atom move = 1 1.86919e-08 Iterations, force evaluations = 2233 4462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.066 | 51.066 | 51.066 | 0.0 | 90.96 Neigh | 1.6226 | 1.6226 | 1.6226 | 0.0 | 2.89 Comm | 0.82774 | 0.82774 | 0.82774 | 0.0 | 1.47 Output | 0.0010483 | 0.0010483 | 0.0010483 | 0.0 | 0.00 Modify | 0.0050542 | 0.0050542 | 0.0050542 | 0.0 | 0.01 Other | | 2.617 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 246 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540593 -197.85342 -197.85342 27.361614 -49.648853 -23.139647 154.87334 -197.85342 0 1540600 -197.85563 -197.85563 6.5883526 -15.947955 -5.2995509 41.012564 -197.85563 0 1540700 -197.85667 -197.85667 5.269042 6.6568213 5.435406 3.7148986 -197.85667 0 1540800 -197.85671 -197.85671 -0.43205556 0.38130995 -0.2879182 -1.3895584 -197.85671 0 1540900 -197.85672 -197.85672 0.25007172 0.32080882 0.33006586 0.099340472 -197.85672 0 1541000 -197.85672 -197.85672 0.19803852 0.052776458 0.058385575 0.48295353 -197.85672 0 1541100 -197.85672 -197.85672 0.07507709 0.034642954 0.17986882 0.010719495 -197.85672 0 1541200 -197.85672 -197.85672 0.16479006 0.34827635 0.27723656 -0.13114273 -197.85672 0 1541300 -197.85672 -197.85672 -0.11534041 -0.059078754 -0.092965002 -0.19397747 -197.85672 0 1541400 -197.85672 -197.85672 0.15178475 0.22420896 0.22442191 0.0067233763 -197.85672 0 1541500 -197.85672 -197.85672 -0.04899473 -0.071402363 -0.087419315 0.011837486 -197.85672 0 1541600 -197.85672 -197.85672 -0.11862921 -0.10397652 -0.21612202 -0.035789093 -197.85672 0 1541700 -197.85672 -197.85672 -0.094896666 -0.071162502 -0.0030624817 -0.21046501 -197.85672 0 1541800 -197.85672 -197.85672 0.0015282842 0.00081090943 0.0020852564 0.0016886868 -197.85672 0 1541900 -197.85672 -197.85672 0.000571235 0.0017092872 -0.00039629334 0.00040071119 -197.85672 0 1542000 -197.85672 -197.85672 -1.6009855e-06 -3.8547296e-06 -4.9539886e-07 -4.5282791e-07 -197.85672 0 1542005 -197.85672 -197.85672 1.0550832e-07 -4.5120472e-06 1.2256613e-05 -7.4280405e-06 -197.85672 0 Loop time of 35.659 on 1 procs for 1412 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.85341555 -197.856717213 -197.856717213 Force two-norm initial, final = 0.680747 1.31671e-07 Force max component initial, final = 0.631503 4.99897e-08 Final line search alpha, max atom move = 1 4.99897e-08 Iterations, force evaluations = 1412 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.738 | 32.738 | 32.738 | 0.0 | 91.81 Neigh | 0.97877 | 0.97877 | 0.97877 | 0.0 | 2.74 Comm | 0.50055 | 0.50055 | 0.50055 | 0.0 | 1.40 Output | 0.012945 | 0.012945 | 0.012945 | 0.0 | 0.04 Modify | 0.0030165 | 0.0030165 | 0.0030165 | 0.0 | 0.01 Other | | 1.425 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 182 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 : 1542005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542005 -197.77768 -197.77768 26.353529 -53.034564 -18.213301 150.30845 -197.77768 0 1542100 -197.78058 -197.78058 5.219632 4.4974409 5.7074893 5.4539659 -197.78058 0 1542200 -197.78068 -197.78068 0.58198783 -0.15390958 -0.12214716 2.0220202 -197.78068 0 1542300 -197.7807 -197.7807 -0.31492587 -0.50226387 -0.031175093 -0.41133864 -197.7807 0 1542400 -197.7807 -197.7807 0.059815558 0.086795835 0.088385539 0.0042653006 -197.7807 0 1542500 -197.7807 -197.7807 0.0016153461 -0.021372697 -0.021408394 0.04762713 -197.7807 0 1542600 -197.7807 -197.7807 0.41137313 0.54148374 0.53993061 0.15270503 -197.7807 0 1542700 -197.7807 -197.7807 0.0006258254 -0.013676514 -0.013226294 0.028780284 -197.7807 0 1542800 -197.7807 -197.7807 -0.041006824 -0.04958068 -0.026100409 -0.047339384 -197.7807 0 1542900 -197.7807 -197.7807 -0.019057763 0.010580544 -0.032002769 -0.035751063 -197.7807 0 1543000 -197.7807 -197.7807 -0.0055345486 0.013076344 -0.0086365293 -0.021043461 -197.7807 0 1543100 -197.7807 -197.7807 5.1878138e-05 0.00015267995 -4.2501886e-05 4.5456352e-05 -197.7807 0 1543179 -197.7807 -197.7807 1.4397017e-07 -2.9468034e-07 -9.8053929e-07 1.7071302e-06 -197.7807 0 Loop time of 30.7076 on 1 procs for 1174 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.777679277 -197.780700393 -197.780700393 Force two-norm initial, final = 0.664643 3.16628e-08 Force max component initial, final = 0.613057 6.96124e-09 Final line search alpha, max atom move = 0.5 3.48062e-09 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.37 | 27.37 | 27.37 | 0.0 | 89.13 Neigh | 1.6544 | 1.6544 | 1.6544 | 0.0 | 5.39 Comm | 0.41173 | 0.41173 | 0.41173 | 0.0 | 1.34 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.00 Modify | 0.0024967 | 0.0024967 | 0.0024967 | 0.0 | 0.01 Other | | 1.268 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 288 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543179 -197.70812 -197.70812 24.410219 -52.314958 -13.672289 139.2179 -197.70812 0 1543200 -197.71031 -197.71031 -1.0179231 -0.62062551 -1.874487 -0.55865691 -197.71031 0 1543300 -197.71059 -197.71059 0.54653969 3.4365011 1.7921045 -3.5889865 -197.71059 0 1543400 -197.71066 -197.71066 -1.0000454 -0.40650008 0.10123587 -2.694872 -197.71066 0 1543500 -197.71067 -197.71067 -0.54820983 -1.0482895 -1.1846523 0.58831226 -197.71067 0 1543600 -197.71067 -197.71067 -0.0064659057 0.28403469 -0.1828453 -0.12058711 -197.71067 0 1543700 -197.71067 -197.71067 0.092121285 0.054422211 0.032025993 0.18991565 -197.71067 0 1543800 -197.71067 -197.71067 0.16097007 0.065289115 0.084694735 0.33292636 -197.71067 0 1543900 -197.71067 -197.71067 -0.0012006598 -0.0066332963 -0.005482694 0.008514011 -197.71067 0 1544000 -197.71067 -197.71067 0.006760545 0.0033051521 0.0083190996 0.0086573834 -197.71067 0 1544100 -197.71067 -197.71067 0.0019687812 0.0054467125 0.0014508819 -0.00099125082 -197.71067 0 1544200 -197.71067 -197.71067 -9.4422229e-06 -9.5881835e-06 2.0725443e-06 -2.081103e-05 -197.71067 0 1544299 -197.71067 -197.71067 8.6261932e-07 -7.5353053e-07 -3.9761379e-07 3.7390023e-06 -197.71067 0 Loop time of 29.378 on 1 procs for 1120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.708123952 -197.710670695 -197.710670695 Force two-norm initial, final = 0.618727 1.61827e-08 Force max component initial, final = 0.567973 1.52513e-08 Final line search alpha, max atom move = 1 1.52513e-08 Iterations, force evaluations = 1120 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.596 | 25.596 | 25.596 | 0.0 | 87.13 Neigh | 2.1529 | 2.1529 | 2.1529 | 0.0 | 7.33 Comm | 0.68812 | 0.68812 | 0.68812 | 0.0 | 2.34 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0024664 | 0.0024664 | 0.0024664 | 0.0 | 0.01 Other | | 0.9379 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 284 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544299 -197.71794 -197.71794 -0.71946499 0.93233029 8.9269958 -12.017721 -197.71794 0 1544300 -197.71794 -197.71794 0.57775771 -0.94643199 0.71976226 1.9599428 -197.71794 0 1544400 -197.71797 -197.71797 -0.067432866 -0.0089157334 -0.14394478 -0.049438084 -197.71797 0 1544500 -197.71797 -197.71797 -0.032430628 -0.029757667 -0.020889332 -0.046644884 -197.71797 0 1544600 -197.71797 -197.71797 -0.019457647 -0.020649688 -0.030029948 -0.0076933043 -197.71797 0 1544700 -197.71797 -197.71797 -0.012675138 -0.020396548 -0.0159286 -0.0017002651 -197.71797 0 1544786 -197.71797 -197.71797 0.0013614582 0.0046719125 -4.6625568e-05 -0.00054091229 -197.71797 0 Loop time of 12.1357 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 = -197.717942114 -197.717966797 -197.717966797 Force two-norm initial, final = 0.0621321 2.57762e-05 Force max component initial, final = 0.0490419 1.90649e-05 Final line search alpha, max atom move = 1 1.90649e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.332 | 11.332 | 11.332 | 0.0 | 93.37 Neigh | 0.093902 | 0.093902 | 0.093902 | 0.0 | 0.77 Comm | 0.21143 | 0.21143 | 0.21143 | 0.0 | 1.74 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.00 Modify | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.01 Other | | 0.4975 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 1544786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544786 -197.65446 -197.65446 22.502335 -48.161311 -9.2263938 124.89471 -197.65446 0 1544800 -197.656 -197.656 7.8079204 16.760948 -5.4044784 12.067292 -197.656 0 1544900 -197.65639 -197.65639 -1.1598009 -0.7523833 -2.7520648 0.025045504 -197.65639 0 1545000 -197.65644 -197.65644 -0.36130823 -0.28397219 -0.35479512 -0.44515739 -197.65644 0 1545100 -197.65644 -197.65644 0.010406627 -0.15747659 0.24849882 -0.059802353 -197.65644 0 1545200 -197.65644 -197.65644 -0.036033462 0.15338168 -0.16260115 -0.098880918 -197.65644 0 1545300 -197.65644 -197.65644 0.016720326 0.03086784 -0.0077175546 0.027010692 -197.65644 0 1545400 -197.65644 -197.65644 0.0072842612 0.0085143744 0.0054550003 0.0078834087 -197.65644 0 1545500 -197.65644 -197.65644 0.002191712 -0.00011693518 0.0034079163 0.003284155 -197.65644 0 1545600 -197.65644 -197.65644 2.9097321e-05 1.8638584e-05 2.0294612e-05 4.8358766e-05 -197.65644 0 1545700 -197.65644 -197.65644 9.2449749e-07 -1.2252213e-06 -4.1078392e-07 4.4094977e-06 -197.65644 0 1545740 -197.65644 -197.65644 -2.4654858e-06 -3.8297973e-06 -4.278205e-06 7.1154494e-07 -197.65644 0 Loop time of 24.9782 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.654462068 -197.656444192 -197.656444192 Force two-norm initial, final = 0.555648 2.39178e-08 Force max component initial, final = 0.509662 1.74613e-08 Final line search alpha, max atom move = 1 1.74613e-08 Iterations, force evaluations = 954 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.129 | 22.129 | 22.129 | 0.0 | 88.59 Neigh | 1.4716 | 1.4716 | 1.4716 | 0.0 | 5.89 Comm | 0.36852 | 0.36852 | 0.36852 | 0.0 | 1.48 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.0020928 | 0.0020928 | 0.0020928 | 0.0 | 0.01 Other | | 1.007 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 228 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1545740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545740 -197.60302 -197.60302 18.448246 -42.533364 -7.2886783 105.16678 -197.60302 0 1545800 -197.60438 -197.60438 1.0279962 0.32936169 2.3365157 0.41811128 -197.60438 0 1545900 -197.60442 -197.60442 -1.058741 -0.94209845 -0.015427491 -2.2186971 -197.60442 0 1546000 -197.60442 -197.60442 -0.039439433 -0.151603 -0.085588991 0.11887369 -197.60442 0 1546100 -197.60442 -197.60442 0.030003451 0.05020923 0.33164237 -0.29184125 -197.60442 0 1546200 -197.60442 -197.60442 0.0016413331 -0.0049342796 -0.0045162528 0.014374532 -197.60442 0 1546300 -197.60442 -197.60442 -0.031619082 -0.047689085 -0.045503594 -0.0016645659 -197.60442 0 1546400 -197.60442 -197.60442 -0.002375971 -0.0049354803 -0.0057851777 0.0035927452 -197.60442 0 1546441 -197.60442 -197.60442 -0.00207184 -0.0060849576 -0.0025009608 0.0023703986 -197.60442 0 Loop time of 17.8276 on 1 procs for 701 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.603023877 -197.604423492 -197.604423492 Force two-norm initial, final = 0.470774 2.90432e-05 Force max component initial, final = 0.429261 2.48467e-05 Final line search alpha, max atom move = 1 2.48467e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.935 | 15.935 | 15.935 | 0.0 | 89.39 Neigh | 0.87345 | 0.87345 | 0.87345 | 0.0 | 4.90 Comm | 0.30595 | 0.30595 | 0.30595 | 0.0 | 1.72 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.013706 | 0.013706 | 0.013706 | 0.0 | 0.08 Other | | 0.6989 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 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 : 1546441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546441 -197.5623 -197.5623 14.602454 -34.294038 -5.2871 83.388501 -197.5623 0 1546500 -197.56314 -197.56314 1.6258993 -0.37457923 0.08890132 5.1633759 -197.56314 0 1546600 -197.56317 -197.56317 1.5424044 2.5565237 2.3639701 -0.29328065 -197.56317 0 1546700 -197.56318 -197.56318 1.5918104 2.2799643 2.3570445 0.1384224 -197.56318 0 1546800 -197.56318 -197.56318 -0.073994634 0.059333225 0.057869206 -0.33918633 -197.56318 0 1546900 -197.56318 -197.56318 -0.053514909 -0.20013398 -0.19135259 0.23094184 -197.56318 0 1547000 -197.56318 -197.56318 -0.04341963 -0.03465515 -0.034828349 -0.06077539 -197.56318 0 1547100 -197.56318 -197.56318 0.038250528 0.030049583 0.010186968 0.074515034 -197.56318 0 1547200 -197.56318 -197.56318 -0.0056012485 -0.095955788 -0.056238562 0.1353906 -197.56318 0 1547300 -197.56318 -197.56318 0.0059034515 0.0030276326 0.0010695987 0.013613123 -197.56318 0 1547400 -197.56318 -197.56318 0.0033587801 0.0065202896 -0.0017498802 0.0053059309 -197.56318 0 1547500 -197.56318 -197.56318 0.012000839 0.05271343 0.0071218112 -0.023832725 -197.56318 0 1547600 -197.56318 -197.56318 8.9713591e-05 9.6738263e-05 0.00051550123 -0.00034309872 -197.56318 0 1547700 -197.56318 -197.56318 2.6425134e-05 2.4011522e-05 -1.3285741e-05 6.8549621e-05 -197.56318 0 1547799 -197.56318 -197.56318 1.8288729e-05 2.1358868e-05 1.1176715e-05 2.2330605e-05 -197.56318 0 Loop time of 35.2016 on 1 procs for 1358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.562303458 -197.563182019 -197.563182019 Force two-norm initial, final = 0.374078 1.34588e-07 Force max component initial, final = 0.340439 9.11584e-08 Final line search alpha, max atom move = 1 9.11584e-08 Iterations, force evaluations = 1358 2716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.293 | 31.293 | 31.293 | 0.0 | 88.90 Neigh | 1.7865 | 1.7865 | 1.7865 | 0.0 | 5.07 Comm | 0.57712 | 0.57712 | 0.57712 | 0.0 | 1.64 Output | 0.00062132 | 0.00062132 | 0.00062132 | 0.0 | 0.00 Modify | 0.019296 | 0.019296 | 0.019296 | 0.0 | 0.05 Other | | 1.525 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 290 Dangerous builds = 233 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547799 -197.53314 -197.53314 10.640392 -24.679417 -3.377539 59.978131 -197.53314 0 1547800 -197.53318 -197.53318 -7.0156533 -8.8499329 -3.5166892 -8.6803378 -197.53318 0 1547900 -197.53358 -197.53358 1.7485843 2.0670917 0.048566267 3.1300948 -197.53358 0 1548000 -197.53359 -197.53359 0.12162294 -0.26103663 -0.95030014 1.5762056 -197.53359 0 1548100 -197.5336 -197.5336 0.0077390862 0.05486863 0.034999293 -0.066650664 -197.5336 0 1548200 -197.5336 -197.5336 0.034688685 0.07470683 0.035522539 -0.0061633141 -197.5336 0 1548300 -197.5336 -197.5336 0.0060953945 -0.006035086 0.0004373606 0.023883909 -197.5336 0 1548325 -197.5336 -197.5336 0.0050736285 0.0075584385 0.0068922513 0.00077019548 -197.5336 0 Loop time of 14.4594 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.533142871 -197.533596448 -197.533596448 Force two-norm initial, final = 0.269005 5.62874e-05 Force max component initial, final = 0.244906 3.08699e-05 Final line search alpha, max atom move = 1 3.08699e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.209 | 12.209 | 12.209 | 0.0 | 84.44 Neigh | 1.5455 | 1.5455 | 1.5455 | 0.0 | 10.69 Comm | 0.27333 | 0.27333 | 0.27333 | 0.0 | 1.89 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.00 Modify | 0.013401 | 0.013401 | 0.013401 | 0.0 | 0.09 Other | | 0.418 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 215 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1548325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548325 -197.51604 -197.51604 7.2355765 -13.598166 -0.99779473 36.30269 -197.51604 0 1548400 -197.5162 -197.5162 -1.700929 0.093350559 -2.7414267 -2.4547108 -197.5162 0 1548500 -197.51621 -197.51621 0.91592283 0.15680532 0.22084077 2.3701224 -197.51621 0 1548600 -197.51621 -197.51621 0.31513872 0.36339409 0.35747736 0.22454472 -197.51621 0 1548700 -197.51621 -197.51621 -0.015702116 0.020372243 0.01776796 -0.08524655 -197.51621 0 1548800 -197.51621 -197.51621 -0.054317304 -0.0093656873 -0.017621938 -0.13596429 -197.51621 0 1548900 -197.51621 -197.51621 0.01257462 0.018524435 0.035977299 -0.016777875 -197.51621 0 1549000 -197.51621 -197.51621 -0.00013663449 -0.0011896105 -0.00099199947 0.0017717065 -197.51621 0 1549020 -197.51621 -197.51621 0.00023616856 -0.00027339598 -0.00034087246 0.0013227741 -197.51621 0 Loop time of 17.5869 on 1 procs for 695 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.516044626 -197.516210048 -197.516210048 Force two-norm initial, final = 0.160661 5.93897e-06 Force max component initial, final = 0.148252 5.40174e-06 Final line search alpha, max atom move = 1 5.40174e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.009 | 16.009 | 16.009 | 0.0 | 91.03 Neigh | 0.55161 | 0.55161 | 0.55161 | 0.0 | 3.14 Comm | 0.237 | 0.237 | 0.237 | 0.0 | 1.35 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0014942 | 0.0014942 | 0.0014942 | 0.0 | 0.01 Other | | 0.7878 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1549020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549020 -197.51119 -197.51119 0.52503329 -7.1863654 -0.18062653 8.9420918 -197.51119 0 1549100 -197.5112 -197.5112 0.16783417 0.30191272 0.43325839 -0.23166858 -197.5112 0 1549200 -197.5112 -197.5112 0.015892674 -0.013014128 -0.040351095 0.10104324 -197.5112 0 1549300 -197.5112 -197.5112 -0.001428943 0.0060484209 -0.0040340438 -0.006301206 -197.5112 0 1549400 -197.5112 -197.5112 -0.0011917274 0.00057450427 0.0027495801 -0.0068992666 -197.5112 0 1549500 -197.5112 -197.5112 -0.0078026451 -0.0119151 -0.001351008 -0.010141828 -197.5112 0 1549600 -197.5112 -197.5112 -0.00020761733 -0.00081074451 -0.00011202266 0.00029991519 -197.5112 0 1549700 -197.5112 -197.5112 -0.0044087082 -0.0081665614 -0.0042981945 -0.00076136875 -197.5112 0 1549705 -197.5112 -197.5112 0.0031608023 0.0090099627 0.0018180782 -0.0013456341 -197.5112 0 Loop time of 16.7078 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.511185028 -197.511203939 -197.511203939 Force two-norm initial, final = 0.0477374 4.12937e-05 Force max component initial, final = 0.0365203 3.6799e-05 Final line search alpha, max atom move = 1 3.6799e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.682 | 15.682 | 15.682 | 0.0 | 93.86 Neigh | 0.07147 | 0.07147 | 0.07147 | 0.0 | 0.43 Comm | 0.17164 | 0.17164 | 0.17164 | 0.0 | 1.03 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0014744 | 0.0014744 | 0.0014744 | 0.0 | 0.01 Other | | 0.7806 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 1549705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549705 -197.51869 -197.51869 -2.4199273 7.1271076 0.65589363 -15.042783 -197.51869 0 1549800 -197.51872 -197.51872 0.066811586 0.15291984 -0.068482704 0.11599762 -197.51872 0 1549900 -197.51872 -197.51872 0.023924016 0.038280146 0.047896421 -0.014404518 -197.51872 0 1550000 -197.51872 -197.51872 -0.0003531654 -0.0026050728 -0.010515272 0.012060848 -197.51872 0 1550100 -197.51872 -197.51872 -0.0013421583 -0.0073995216 -0.0062248553 0.0095979019 -197.51872 0 1550200 -197.51872 -197.51872 -4.4404999e-06 -0.00010993303 -7.2713575e-05 0.0001693251 -197.51872 0 1550300 -197.51872 -197.51872 -1.4866358e-07 -2.2850695e-06 1.9523149e-06 -1.1323613e-07 -197.51872 0 1550400 -197.51872 -197.51872 -3.5691415e-10 -1.5897881e-09 -2.6730072e-10 7.8634635e-10 -197.51872 0 1550434 -197.51872 -197.51872 7.4867558e-10 4.417385e-08 -3.1193576e-08 -1.0734247e-08 -197.51872 0 Loop time of 17.9867 on 1 procs for 729 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.518687627 -197.518721388 -197.518721388 Force two-norm initial, final = 0.0691377 2.30195e-10 Force max component initial, final = 0.0614368 1.80401e-10 Final line search alpha, max atom move = 1 1.80401e-10 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.64 | 16.64 | 16.64 | 0.0 | 92.51 Neigh | 0.17227 | 0.17227 | 0.17227 | 0.0 | 0.96 Comm | 0.28682 | 0.28682 | 0.28682 | 0.0 | 1.59 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.001575 | 0.001575 | 0.001575 | 0.0 | 0.01 Other | | 0.8855 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1550434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550434 -197.53838 -197.53838 -7.7506258 16.24195 0.75050148 -40.244329 -197.53838 0 1550500 -197.53857 -197.53857 -0.86732 -4.4627948 0.05394132 1.8068934 -197.53857 0 1550600 -197.53858 -197.53858 0.13622 -0.09280065 0.14360101 0.35785963 -197.53858 0 1550700 -197.53859 -197.53859 0.146414 0.3504054 0.31309651 -0.22425991 -197.53859 0 1550800 -197.53859 -197.53859 0.098744387 -0.0068868321 0.16738245 0.13573754 -197.53859 0 1550900 -197.53859 -197.53859 -0.039042555 0.019037111 -0.0063588457 -0.12980593 -197.53859 0 1551000 -197.53859 -197.53859 -0.044439777 -0.043488194 -0.019293525 -0.070537612 -197.53859 0 1551100 -197.53859 -197.53859 -0.013130926 0.0014307584 -0.018026309 -0.022797228 -197.53859 0 1551200 -197.53859 -197.53859 0.016035285 0.0084546244 0.0045205673 0.035130662 -197.53859 0 1551300 -197.53859 -197.53859 -0.0059155273 0.0029595298 -0.0077094235 -0.012996688 -197.53859 0 1551400 -197.53859 -197.53859 -0.00031143539 0.0035056727 0.0026764238 -0.0071164026 -197.53859 0 1551500 -197.53859 -197.53859 -0.011434138 0.0020455777 -0.026569073 -0.0097789199 -197.53859 0 1551600 -197.53859 -197.53859 0.00034763219 0.00026731536 0.00045075063 0.0003248306 -197.53859 0 1551672 -197.53859 -197.53859 -2.53471e-07 -2.5202338e-07 3.7931926e-07 -8.8770889e-07 -197.53859 0 Loop time of 30.5901 on 1 procs for 1238 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.538377478 -197.538585703 -197.538585703 Force two-norm initial, final = 0.179788 1.59618e-08 Force max component initial, final = 0.164358 4.80825e-09 Final line search alpha, max atom move = 0.5 2.40412e-09 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.309 | 28.309 | 28.309 | 0.0 | 92.54 Neigh | 0.53753 | 0.53753 | 0.53753 | 0.0 | 1.76 Comm | 0.41181 | 0.41181 | 0.41181 | 0.0 | 1.35 Output | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.00 Modify | 0.019017 | 0.019017 | 0.019017 | 0.0 | 0.06 Other | | 1.312 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 1551672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551672 -197.56995 -197.56995 -10.864103 26.477482 3.5543875 -62.624178 -197.56995 0 1551700 -197.57039 -197.57039 -0.42250703 2.4136148 -4.1993827 0.51824683 -197.57039 0 1551800 -197.57045 -197.57045 -1.0971776 -2.9383931 -0.8533199 0.50018016 -197.57045 0 1551900 -197.57046 -197.57046 0.4048325 0.34189007 0.21160424 0.6610032 -197.57046 0 1552000 -197.57046 -197.57046 0.097725214 0.12663386 0.11082673 0.055715057 -197.57046 0 1552100 -197.57046 -197.57046 0.043343137 -0.063523922 0.045263923 0.14828941 -197.57046 0 1552200 -197.57046 -197.57046 -0.0057411219 -0.0028840835 0.0058354591 -0.020174741 -197.57046 0 1552300 -197.57046 -197.57046 -0.0036272492 0.0016363719 -0.0021238007 -0.010394319 -197.57046 0 1552400 -197.57046 -197.57046 3.3564025e-06 0.00011105178 8.9743867e-06 -0.00010995695 -197.57046 0 1552427 -197.57046 -197.57046 1.0893442e-05 -0.00012510152 7.409873e-05 8.3683115e-05 -197.57046 0 Loop time of 19.9492 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.569948575 -197.570463902 -197.570463902 Force two-norm initial, final = 0.282011 9.97732e-07 Force max component initial, final = 0.255735 5.1075e-07 Final line search alpha, max atom move = 0.5 2.55375e-07 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.203 | 17.203 | 17.203 | 0.0 | 86.23 Neigh | 1.5656 | 1.5656 | 1.5656 | 0.0 | 7.85 Comm | 0.52367 | 0.52367 | 0.52367 | 0.0 | 2.63 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.013726 | 0.013726 | 0.013726 | 0.0 | 0.07 Other | | 0.6431 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 218 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1552427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552427 -197.61282 -197.61282 -15.194554 33.40012 5.815724 -84.799506 -197.61282 0 1552500 -197.61373 -197.61373 -1.9159628 -5.3668289 -1.0612527 0.68019321 -197.61373 0 1552600 -197.61376 -197.61376 -0.51161826 -0.58051785 1.0589829 -2.0133198 -197.61376 0 1552700 -197.61377 -197.61377 -0.43490757 -0.27658831 -0.46945672 -0.55867767 -197.61377 0 1552800 -197.61377 -197.61377 -0.010578701 0.18647006 -0.610238 0.39203183 -197.61377 0 1552900 -197.61377 -197.61377 -0.036148256 -0.083173623 -0.16371322 0.13844208 -197.61377 0 1553000 -197.61377 -197.61377 -0.00083457009 0.0016420269 -0.0011557399 -0.0029899973 -197.61377 0 1553100 -197.61377 -197.61377 0.0004405991 0.0011814763 0.0010491547 -0.00090883362 -197.61377 0 1553197 -197.61377 -197.61377 -3.8057879e-06 -3.69019e-06 -3.5900371e-06 -4.1371368e-06 -197.61377 0 Loop time of 20.025 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.612816202 -197.613766017 -197.613766017 Force two-norm initial, final = 0.378281 4.49151e-08 Force max component initial, final = 0.346247 1.6894e-08 Final line search alpha, max atom move = 0.5 8.44698e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.157 | 18.157 | 18.157 | 0.0 | 90.67 Neigh | 0.98961 | 0.98961 | 0.98961 | 0.0 | 4.94 Comm | 0.18541 | 0.18541 | 0.18541 | 0.0 | 0.93 Output | 0.012475 | 0.012475 | 0.012475 | 0.0 | 0.06 Modify | 0.0016637 | 0.0016637 | 0.0016637 | 0.0 | 0.01 Other | | 0.6787 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 168 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 : 1553197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553197 -197.66621 -197.66621 -18.670928 41.002847 7.3786274 -104.39426 -197.66621 0 1553200 -197.66644 -197.66644 -11.014521 -33.252489 57.740357 -57.53143 -197.66644 0 1553300 -197.66761 -197.66761 0.30935724 0.38935925 1.8242255 -1.2855131 -197.66761 0 1553400 -197.66766 -197.66766 -1.8361172 -3.1009185 -1.8532598 -0.55417329 -197.66766 0 1553500 -197.66767 -197.66767 0.18760453 0.39408556 0.34643956 -0.17771153 -197.66767 0 1553600 -197.66767 -197.66767 0.011007548 -0.080802767 0.032423678 0.081401734 -197.66767 0 1553700 -197.66767 -197.66767 -0.053118701 -0.074963625 -0.0008125943 -0.083579884 -197.66767 0 1553800 -197.66767 -197.66767 -0.0040399444 -0.0047345518 -0.0041789062 -0.0032063752 -197.66767 0 1553839 -197.66767 -197.66767 4.5646431e-06 -8.0557391e-05 7.8729021e-05 1.55223e-05 -197.66767 0 Loop time of 17.105 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.666207815 -197.667666981 -197.667666981 Force two-norm initial, final = 0.465518 9.6338e-07 Force max component initial, final = 0.426178 3.28735e-07 Final line search alpha, max atom move = 0.5 1.64368e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.901 | 14.901 | 14.901 | 0.0 | 87.12 Neigh | 1.3035 | 1.3035 | 1.3035 | 0.0 | 7.62 Comm | 0.1988 | 0.1988 | 0.1988 | 0.0 | 1.16 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.0014112 | 0.0014112 | 0.0014112 | 0.0 | 0.01 Other | | 0.6996 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 200 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1553839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553839 -197.72887 -197.72887 -20.834817 46.6493 11.116865 -120.27061 -197.72887 0 1553900 -197.7307 -197.7307 1.748756 -3.0663291 6.9090925 1.4035047 -197.7307 0 1554000 -197.73081 -197.73081 0.63700607 -1.6022726 1.9716371 1.5416537 -197.73081 0 1554100 -197.73086 -197.73086 -1.28432 -0.093886358 2.7579644 -6.5170382 -197.73086 0 1554200 -197.73086 -197.73086 0.0884552 0.11548937 0.17668011 -0.02680389 -197.73086 0 1554300 -197.73086 -197.73086 0.21331147 0.18306123 0.18413932 0.27273385 -197.73086 0 1554400 -197.73086 -197.73086 0.015376653 0.0057901122 0.00049709689 0.039842749 -197.73086 0 1554500 -197.73086 -197.73086 0.01457352 0.028572004 0.036139802 -0.020991245 -197.73086 0 1554600 -197.73086 -197.73086 -0.0024000915 0.00079725846 -0.0058786458 -0.0021188873 -197.73086 0 1554700 -197.73086 -197.73086 2.7324552e-06 3.9620689e-05 -3.5955545e-05 4.5322219e-06 -197.73086 0 1554744 -197.73086 -197.73086 9.82877e-07 -3.8333374e-06 -6.0006519e-06 1.278262e-05 -197.73086 0 Loop time of 24.0699 on 1 procs for 905 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.728870126 -197.730862901 -197.730862901 Force two-norm initial, final = 0.536271 1.13908e-07 Force max component initial, final = 0.490886 5.21807e-08 Final line search alpha, max atom move = 1 5.21807e-08 Iterations, force evaluations = 905 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.583 | 20.583 | 20.583 | 0.0 | 85.51 Neigh | 1.9682 | 1.9682 | 1.9682 | 0.0 | 8.18 Comm | 0.46351 | 0.46351 | 0.46351 | 0.0 | 1.93 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.001976 | 0.001976 | 0.001976 | 0.0 | 0.01 Other | | 1.053 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 288 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554744 -197.79914 -197.79914 -23.608754 48.13816 13.815926 -132.78035 -197.79914 0 1554800 -197.8015 -197.8015 0.18029772 0.92185748 -1.3782425 0.9972782 -197.8015 0 1554900 -197.80162 -197.80162 0.15928925 0.90878426 2.4676556 -2.8985721 -197.80162 0 1555000 -197.80163 -197.80163 -0.12587505 -0.44363341 -0.15884572 0.22485397 -197.80163 0 1555100 -197.80163 -197.80163 -0.011774372 0.038703172 0.05367081 -0.1276971 -197.80163 0 1555200 -197.80163 -197.80163 -0.050800761 -0.013140746 -0.01312979 -0.12613175 -197.80163 0 1555300 -197.80163 -197.80163 -0.29777278 -0.14353804 -0.14443979 -0.60534052 -197.80163 0 1555400 -197.80163 -197.80163 -0.11746415 -0.081244046 -0.081842885 -0.18930551 -197.80163 0 1555500 -197.80163 -197.80163 -0.096677224 -0.13964893 -0.10674899 -0.043633756 -197.80163 0 1555600 -197.80163 -197.80163 0.11404055 0.11111877 0.23390081 -0.0028979308 -197.80163 0 1555700 -197.80163 -197.80163 0.0068043215 0.019923865 0.02906977 -0.02858067 -197.80163 0 1555800 -197.80163 -197.80163 -1.4529263e-06 -1.3442827e-05 8.3208495e-06 7.6319822e-07 -197.80163 0 1555894 -197.80163 -197.80163 2.2182926e-06 2.2595689e-06 2.3100975e-06 2.0852113e-06 -197.80163 0 Loop time of 29.5842 on 1 procs for 1150 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.799141596 -197.801634568 -197.801634568 Force two-norm initial, final = 0.587883 1.70376e-08 Force max component initial, final = 0.541813 9.4244e-09 Final line search alpha, max atom move = 1 9.4244e-09 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.514 | 26.514 | 26.514 | 0.0 | 89.62 Neigh | 1.409 | 1.409 | 1.409 | 0.0 | 4.76 Comm | 0.47154 | 0.47154 | 0.47154 | 0.0 | 1.59 Output | 0.033027 | 0.033027 | 0.033027 | 0.0 | 0.11 Modify | 0.014702 | 0.014702 | 0.014702 | 0.0 | 0.05 Other | | 1.142 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 218 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555894 -197.87484 -197.87484 -24.568654 48.340188 18.401216 -140.44737 -197.87484 0 1555900 -197.87671 -197.87671 -13.194337 0.47231799 -25.534868 -14.520461 -197.87671 0 1556000 -197.87755 -197.87755 9.3804483 10.038803 0.33272927 17.769812 -197.87755 0 1556100 -197.87771 -197.87771 -0.13787725 -0.16545611 -1.0993158 0.85114019 -197.87771 0 1556200 -197.87772 -197.87772 -0.4921108 -0.951028 0.062768502 -0.58807289 -197.87772 0 1556300 -197.87773 -197.87773 -0.27211982 -0.14517635 -0.19431952 -0.47686359 -197.87773 0 1556400 -197.87773 -197.87773 -0.17316033 -0.085443498 -0.09073423 -0.34330327 -197.87773 0 1556500 -197.87773 -197.87773 -0.18443525 -0.10446018 -0.11178504 -0.33706054 -197.87773 0 1556600 -197.87773 -197.87773 -0.087064049 -0.17222923 -0.18891847 0.099955552 -197.87773 0 1556700 -197.87773 -197.87773 0.049610917 0.02686497 0.0053057544 0.11666203 -197.87773 0 1556800 -197.87773 -197.87773 0.023466575 0.032872311 0.038241185 -0.00071377173 -197.87773 0 1556900 -197.87773 -197.87773 0.0068720066 0.0068307636 0.0013859257 0.012399331 -197.87773 0 1557000 -197.87773 -197.87773 0.0022340723 0.0022323404 0.00013785361 0.0043320228 -197.87773 0 1557100 -197.87773 -197.87773 0.0028772639 0.0028532987 -3.7006389e-05 0.0058154993 -197.87773 0 1557200 -197.87773 -197.87773 0.00035078601 -0.00010851848 0.00032397048 0.00083690602 -197.87773 0 1557300 -197.87773 -197.87773 -0.00010687235 -0.004443835 0.0031297513 0.00099346663 -197.87773 0 1557363 -197.87773 -197.87773 1.2567926e-06 -4.4976171e-06 -7.3456008e-06 1.5613596e-05 -197.87773 0 Loop time of 37.9346 on 1 procs for 1469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.874842584 -197.877727358 -197.877727358 Force two-norm initial, final = 0.620086 3.83507e-07 Force max component initial, final = 0.572947 8.71798e-08 Final line search alpha, max atom move = 0.5 4.35899e-08 Iterations, force evaluations = 1469 2938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.249 | 34.249 | 34.249 | 0.0 | 90.28 Neigh | 1.725 | 1.725 | 1.725 | 0.0 | 4.55 Comm | 0.52872 | 0.52872 | 0.52872 | 0.0 | 1.39 Output | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.00 Modify | 0.047991 | 0.047991 | 0.047991 | 0.0 | 0.13 Other | | 1.384 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 298 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557363 -197.95323 -197.95323 -24.591666 44.744004 22.962529 -141.48153 -197.95323 0 1557400 -197.95593 -197.95593 -6.4113192 -11.934646 -4.6248934 -2.6744183 -197.95593 0 1557500 -197.95625 -197.95625 -2.2066794 -3.9306898 -1.8396501 -0.84969845 -197.95625 0 1557600 -197.95631 -197.95631 2.7833814 5.5463326 4.6358932 -1.8320817 -197.95631 0 1557700 -197.95633 -197.95633 0.18999678 0.040148452 -0.02871285 0.55855473 -197.95633 0 1557800 -197.95633 -197.95633 0.26890886 0.42750575 0.42539731 -0.046176489 -197.95633 0 1557900 -197.95634 -197.95634 0.18338833 0.34254298 0.34887003 -0.14124802 -197.95634 0 1558000 -197.95634 -197.95634 0.070522844 0.19357212 0.19746886 -0.17947245 -197.95634 0 1558100 -197.95634 -197.95634 0.18027565 0.68348526 0.19202825 -0.33468657 -197.95634 0 1558200 -197.95634 -197.95634 -0.09024493 -0.12296585 -0.0098652924 -0.13790365 -197.95634 0 1558300 -197.95634 -197.95634 -0.022741288 -0.00081638812 -0.041034489 -0.026372988 -197.95634 0 1558400 -197.95634 -197.95634 0.0060800229 -0.026881898 8.4027971e-05 0.045037938 -197.95634 0 1558500 -197.95634 -197.95634 0.00045289932 -0.00097135501 0.0085490364 -0.0062189834 -197.95634 0 1558543 -197.95634 -197.95634 -0.00011660544 0.0019964246 -0.0023864594 4.0218493e-05 -197.95634 0 Loop time of 30.9644 on 1 procs for 1180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.953234668 -197.956335714 -197.956335714 Force two-norm initial, final = 0.622388 1.42676e-05 Force max component initial, final = 0.57701 9.73015e-06 Final line search alpha, max atom move = 1 9.73015e-06 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.01 | 27.01 | 27.01 | 0.0 | 87.23 Neigh | 1.9804 | 1.9804 | 1.9804 | 0.0 | 6.40 Comm | 0.62931 | 0.62931 | 0.62931 | 0.0 | 2.03 Output | 0.00057054 | 0.00057054 | 0.00057054 | 0.0 | 0.00 Modify | 0.0025947 | 0.0025947 | 0.0025947 | 0.0 | 0.01 Other | | 1.341 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 298 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558543 -198.03106 -198.03106 -24.846945 37.293498 26.413015 -138.24735 -198.03106 0 1558600 -198.03378 -198.03378 0.26605555 4.6077454 12.727534 -16.537113 -198.03378 0 1558700 -198.03399 -198.03399 2.2141025 1.8105757 -0.52073232 5.3524641 -198.03399 0 1558800 -198.03402 -198.03402 2.5030635 1.9894203 0.45543461 5.0643354 -198.03402 0 1558900 -198.03408 -198.03408 -0.34731524 -0.76204559 -0.68229258 0.40239245 -198.03408 0 1559000 -198.03408 -198.03408 -0.11601955 -0.18847065 -0.13203502 -0.027552984 -198.03408 0 1559100 -198.03408 -198.03408 -0.38274416 -0.049888842 -0.6049879 -0.49335572 -198.03408 0 1559200 -198.03408 -198.03408 -0.32767099 -0.1180431 -0.10890722 -0.75606264 -198.03408 0 1559300 -198.03408 -198.03408 -0.21053804 -0.078805227 -0.073498771 -0.47931012 -198.03408 0 1559400 -198.03408 -198.03408 -0.12361775 -0.057924106 -0.056077369 -0.25685178 -198.03408 0 1559500 -198.03408 -198.03408 -0.10094771 -0.05335929 -0.051577905 -0.19790593 -198.03408 0 1559600 -198.03408 -198.03408 0.0089597836 0.0018262205 0.00158035 0.02347278 -198.03408 0 1559700 -198.03408 -198.03408 0.012706395 0.068679327 -0.10272185 0.072161709 -198.03408 0 1559800 -198.03408 -198.03408 -0.098578383 -0.17779443 -0.18808885 0.07014813 -198.03408 0 1559900 -198.03408 -198.03408 -0.053864087 -0.11646833 -0.11512257 0.069998638 -198.03408 0 1560000 -198.03408 -198.03408 -0.020226414 -0.040251504 -0.038172036 0.017744297 -198.03408 0 1560100 -198.03408 -198.03408 -0.03106288 -0.066576361 -0.07275156 0.046139282 -198.03408 0 1560200 -198.03408 -198.03408 -0.14256974 -0.10174067 -0.032881729 -0.29308681 -198.03408 0 1560300 -198.03408 -198.03408 -0.035460124 -0.028377171 -0.033023169 -0.044980032 -198.03408 0 1560400 -198.03408 -198.03408 -0.060455221 -0.13862578 -0.13902595 0.096286067 -198.03408 0 1560500 -198.03408 -198.03408 -0.018292088 -0.071829204 -0.070239104 0.087192045 -198.03408 0 1560600 -198.03408 -198.03408 0.030054943 0.021139505 0.038761602 0.030263721 -198.03408 0 1560700 -198.03408 -198.03408 0.060903422 0.016167598 0.074594821 0.091947847 -198.03408 0 1560800 -198.03408 -198.03408 -0.051091448 -0.026986765 -0.036278513 -0.090009066 -198.03408 0 1560900 -198.03408 -198.03408 -0.020312056 0.0038162377 -0.017792356 -0.046960049 -198.03408 0 1561000 -198.03408 -198.03408 -0.00030603935 -0.00017819344 -0.00039938974 -0.00034053488 -198.03408 0 1561035 -198.03408 -198.03408 0.00013820457 -0.0019355916 -0.004574979 0.0069251843 -198.03408 0 Loop time of 63.08 on 1 procs for 2492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.031058433 -198.034084267 -198.034084267 Force two-norm initial, final = 0.603684 3.49061e-05 Force max component initial, final = 0.563662 2.82441e-05 Final line search alpha, max atom move = 1 2.82441e-05 Iterations, force evaluations = 2492 4982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.034 | 57.034 | 57.034 | 0.0 | 90.42 Neigh | 2.5103 | 2.5103 | 2.5103 | 0.0 | 3.98 Comm | 0.9977 | 0.9977 | 0.9977 | 0.0 | 1.58 Output | 0.001142 | 0.001142 | 0.001142 | 0.0 | 0.00 Modify | 0.053895 | 0.053895 | 0.053895 | 0.0 | 0.09 Other | | 2.483 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 390 Dangerous builds = 278 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1561035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561035 -198.10445 -198.10445 -23.416855 26.054587 32.992865 -129.29802 -198.10445 0 1561100 -198.10697 -198.10697 4.9301137 7.4100658 10.767425 -3.3871494 -198.10697 0 1561200 -198.10706 -198.10706 1.4690354 3.0816826 2.1258292 -0.80040567 -198.10706 0 1561300 -198.10715 -198.10715 0.3705812 -2.0762632 3.4419233 -0.25391648 -198.10715 0 1561400 -198.10716 -198.10716 0.53396311 0.10661562 0.70774227 0.78753143 -198.10716 0 1561500 -198.10716 -198.10716 -0.12881185 -0.25758133 -0.22295708 0.094102855 -198.10716 0 1561600 -198.10716 -198.10716 0.33687371 0.39139141 0.74331652 -0.1240868 -198.10716 0 1561700 -198.10716 -198.10716 -0.16815243 -0.079915141 -0.082930366 -0.34161179 -198.10716 0 1561800 -198.10716 -198.10716 0.018655928 0.06960982 0.066513447 -0.080155484 -198.10716 0 1561900 -198.10716 -198.10716 -0.13815512 -0.23306309 -0.23606085 0.054658578 -198.10716 0 1562000 -198.10716 -198.10716 -0.015289693 -0.015001845 -0.017239762 -0.013627473 -198.10716 0 1562100 -198.10716 -198.10716 0.0032134752 -0.00076187553 -0.0082262536 0.018628555 -198.10716 0 1562200 -198.10716 -198.10716 0.036808112 -0.017118055 0.087680266 0.039862124 -198.10716 0 1562300 -198.10716 -198.10716 0.0051955122 0.0023260944 0.0078827003 0.0053777417 -198.10716 0 1562400 -198.10716 -198.10716 0.002779184 -0.0060728525 -0.0072071024 0.021617507 -198.10716 0 1562462 -198.10716 -198.10716 -0.00098900806 -0.0029867646 0.0015204279 -0.0015006875 -198.10716 0 Loop time of 36.9441 on 1 procs for 1427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.104453951 -198.107160207 -198.107160207 Force two-norm initial, final = 0.563671 1.72762e-05 Force max component initial, final = 0.527088 1.21711e-05 Final line search alpha, max atom move = 1 1.21711e-05 Iterations, force evaluations = 1427 2854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.922 | 32.922 | 32.922 | 0.0 | 89.11 Neigh | 2.0273 | 2.0273 | 2.0273 | 0.0 | 5.49 Comm | 0.56472 | 0.56472 | 0.56472 | 0.0 | 1.53 Output | 0.00065017 | 0.00065017 | 0.00065017 | 0.0 | 0.00 Modify | 0.003058 | 0.003058 | 0.003058 | 0.0 | 0.01 Other | | 1.427 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 320 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562462 -198.1695 -198.1695 -18.784904 12.810529 39.974786 -109.14003 -198.1695 0 1562500 -198.17116 -198.17116 10.576179 6.8411532 9.6428285 15.244556 -198.17116 0 1562600 -198.1715 -198.1715 0.4605338 0.62881388 0.22615442 0.5266331 -198.1715 0 1562700 -198.17156 -198.17156 0.43430615 -0.19480303 0.46393359 1.0337879 -198.17156 0 1562800 -198.17156 -198.17156 -0.16008628 -0.074228849 -0.0064327547 -0.39959724 -198.17156 0 1562900 -198.17156 -198.17156 0.017821905 0.30542086 -0.48972805 0.23777291 -198.17156 0 1563000 -198.17156 -198.17156 0.097155663 0.11896707 0.12600099 0.046498935 -198.17156 0 1563100 -198.17156 -198.17156 -0.040333279 -0.054360225 -0.060122064 -0.0065175468 -198.17156 0 1563200 -198.17156 -198.17156 -0.010241078 -0.01102089 -0.014693335 -0.0050090103 -198.17156 0 1563300 -198.17156 -198.17156 0.0047069942 0.0087055755 0.00075827535 0.0046571318 -198.17156 0 1563400 -198.17156 -198.17156 -0.0046227082 0.025545066 0.031590969 -0.07100416 -198.17156 0 1563500 -198.17156 -198.17156 -0.0013655935 -0.012107582 -0.0044433647 0.012454167 -198.17156 0 1563600 -198.17156 -198.17156 -0.0011729734 -0.00065010866 -0.00037856167 -0.0024902498 -198.17156 0 1563700 -198.17156 -198.17156 3.0178971e-06 2.5525375e-05 -1.776651e-05 1.2948264e-06 -198.17156 0 1563800 -198.17156 -198.17156 -4.9769075e-09 6.3332653e-08 -7.176762e-08 -6.4957558e-09 -198.17156 0 1563900 -198.17156 -198.17156 -1.9504268e-08 2.7264047e-08 -4.009362e-08 -4.5683229e-08 -198.17156 0 1563961 -198.17156 -198.17156 -9.1958476e-10 -1.1614564e-09 -2.6747648e-09 1.0774669e-09 -198.17156 0 Loop time of 37.6688 on 1 procs for 1499 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169499643 -198.171564856 -198.171564856 Force two-norm initial, final = 0.485077 1.42103e-11 Force max component initial, final = 0.444833 1.0898e-11 Final line search alpha, max atom move = 1 1.0898e-11 Iterations, force evaluations = 1499 2998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.77 | 33.77 | 33.77 | 0.0 | 89.65 Neigh | 1.5849 | 1.5849 | 1.5849 | 0.0 | 4.21 Comm | 0.61687 | 0.61687 | 0.61687 | 0.0 | 1.64 Output | 0.012903 | 0.012903 | 0.012903 | 0.0 | 0.03 Modify | 0.019481 | 0.019481 | 0.019481 | 0.0 | 0.05 Other | | 1.665 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 222 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563961 -198.22238 -198.22238 -15.089907 -3.6252477 46.129299 -87.77377 -198.22238 0 1564000 -198.22356 -198.22356 1.1528674 -5.3573406 5.8215121 2.9944307 -198.22356 0 1564100 -198.22371 -198.22371 0.10980353 -2.3776946 2.475912 0.2311932 -198.22371 0 1564200 -198.22375 -198.22375 0.26395755 1.3284636 -0.43139448 -0.10519649 -198.22375 0 1564300 -198.22376 -198.22376 -0.14408703 0.097322028 0.064958194 -0.5945413 -198.22376 0 1564400 -198.22376 -198.22376 -0.075334948 -0.20081626 -0.19923587 0.17404728 -198.22376 0 1564500 -198.22376 -198.22376 -0.019189526 -0.11878163 -0.16468505 0.2258981 -198.22376 0 1564600 -198.22376 -198.22376 0.062217998 0.093956395 -0.01257151 0.10526911 -198.22376 0 1564700 -198.22376 -198.22376 0.0068772116 -0.035031081 -0.05002412 0.10568684 -198.22376 0 1564800 -198.22376 -198.22376 0.0094157743 0.0054091477 0.018988751 0.0038494236 -198.22376 0 1564900 -198.22376 -198.22376 -0.0025337732 -0.0068751668 8.6112305e-05 -0.00081226495 -198.22376 0 1565000 -198.22376 -198.22376 -9.9755516e-05 -0.00012815083 0.00018669272 -0.00035780844 -198.22376 0 1565100 -198.22376 -198.22376 6.2003834e-06 -4.1617078e-05 -4.2423429e-05 0.00010264166 -198.22376 0 1565177 -198.22376 -198.22376 4.8868517e-07 -4.0283889e-06 -3.9663273e-06 9.4607717e-06 -198.22376 0 Loop time of 31.0191 on 1 procs for 1216 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.222382237 -198.223761958 -198.223761958 Force two-norm initial, final = 0.410944 5.02462e-08 Force max component initial, final = 0.35768 3.85614e-08 Final line search alpha, max atom move = 1 3.85614e-08 Iterations, force evaluations = 1216 2431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.727 | 27.727 | 27.727 | 0.0 | 89.39 Neigh | 1.4889 | 1.4889 | 1.4889 | 0.0 | 4.80 Comm | 0.53949 | 0.53949 | 0.53949 | 0.0 | 1.74 Output | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.00 Modify | 0.01492 | 0.01492 | 0.01492 | 0.0 | 0.05 Other | | 1.248 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 224 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565177 -198.26046 -198.26046 -10.363623 -20.528563 51.255433 -61.817738 -198.26046 0 1565200 -198.26102 -198.26102 5.9867296 2.2850744 -3.7603574 19.435472 -198.26102 0 1565300 -198.26118 -198.26118 0.14985618 0.35211824 0.027520414 0.069929873 -198.26118 0 1565400 -198.26119 -198.26119 0.83805762 1.7440872 -0.15268233 0.92276799 -198.26119 0 1565500 -198.2612 -198.2612 -0.25923693 0.39420057 -1.2150469 0.043135517 -198.2612 0 1565600 -198.2612 -198.2612 -0.20709428 -0.11792378 -0.026452363 -0.47690669 -198.2612 0 1565700 -198.2612 -198.2612 -0.23615358 -0.15385754 -0.13723759 -0.4173656 -198.2612 0 1565800 -198.2612 -198.2612 -0.15292211 -0.46255826 -0.4167549 0.42054685 -198.2612 0 1565900 -198.2612 -198.2612 -0.034082943 -0.057831863 -0.032574166 -0.011842799 -198.2612 0 1566000 -198.2612 -198.2612 0.013576695 0.012687003 0.014195875 0.013847207 -198.2612 0 1566100 -198.2612 -198.2612 -0.00056435407 -0.00018064137 -0.00098441336 -0.00052800747 -198.2612 0 1566169 -198.2612 -198.2612 -7.3861574e-07 5.6148483e-06 -1.0099912e-05 2.269216e-06 -198.2612 0 Loop time of 25.3501 on 1 procs for 992 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.26046207 -198.261198395 -198.261198395 Force two-norm initial, final = 0.341845 2.21848e-07 Force max component initial, final = 0.251873 4.69864e-08 Final line search alpha, max atom move = 0.5 2.34932e-08 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.95 | 22.95 | 22.95 | 0.0 | 90.53 Neigh | 0.97882 | 0.97882 | 0.97882 | 0.0 | 3.86 Comm | 0.35483 | 0.35483 | 0.35483 | 0.0 | 1.40 Output | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.00 Modify | 0.018414 | 0.018414 | 0.018414 | 0.0 | 0.07 Other | | 1.048 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 182 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566169 -198.28263 -198.28263 -4.8492066 -35.289326 54.541762 -33.800056 -198.28263 0 1566200 -198.2829 -198.2829 7.6767952 12.09923 5.3101318 5.6210236 -198.2829 0 1566300 -198.28293 -198.28293 2.2916328 3.1318775 0.20001721 3.5430038 -198.28293 0 1566400 -198.28294 -198.28294 -0.10629457 -0.24666801 -0.16380603 0.091590342 -198.28294 0 1566500 -198.28294 -198.28294 -0.24841041 -0.43196215 -0.43956214 0.12629305 -198.28294 0 1566600 -198.28294 -198.28294 0.078599399 0.024062664 0.026285454 0.18545008 -198.28294 0 1566700 -198.28295 -198.28295 0.14265975 0.048076125 0.051688702 0.32821442 -198.28295 0 1566800 -198.28295 -198.28295 0.14083171 0.071330103 0.074130526 0.27703451 -198.28295 0 1566900 -198.28295 -198.28295 -0.25304913 -0.20348779 -0.20559075 -0.35006886 -198.28295 0 1567000 -198.28295 -198.28295 -0.1211901 -0.077408759 -0.079173347 -0.20698819 -198.28295 0 1567100 -198.28295 -198.28295 -0.12623506 -0.070594888 -0.072817158 -0.23529314 -198.28295 0 1567200 -198.28295 -198.28295 -0.10986787 -0.066331953 -0.068072642 -0.19519902 -198.28295 0 1567300 -198.28295 -198.28295 -0.097938476 -0.067036397 -0.053501169 -0.17327786 -198.28295 0 1567400 -198.28295 -198.28295 0.0004044829 -0.0079879233 -0.0046815207 0.013882893 -198.28295 0 1567500 -198.28295 -198.28295 0.0051692074 0.0091768099 0.008962326 -0.0026315136 -198.28295 0 1567600 -198.28295 -198.28295 -0.0018634874 -0.00013425287 -0.00092124803 -0.0045349614 -198.28295 0 1567700 -198.28295 -198.28295 -1.7086111e-07 2.5893623e-05 -3.1925377e-05 5.5191708e-06 -198.28295 0 1567701 -198.28295 -198.28295 -1.7086111e-07 2.5893623e-05 -3.1925377e-05 5.5191708e-06 -198.28295 0 Loop time of 38.3835 on 1 procs for 1532 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.282632147 -198.282945919 -198.282945919 Force two-norm initial, final = 0.299971 2.18187e-06 Force max component initial, final = 0.222207 4.89879e-07 Final line search alpha, max atom move = 0.5 2.44939e-07 Iterations, force evaluations = 1532 3064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.13 | 35.13 | 35.13 | 0.0 | 91.52 Neigh | 1.1534 | 1.1534 | 1.1534 | 0.0 | 3.00 Comm | 0.53369 | 0.53369 | 0.53369 | 0.0 | 1.39 Output | 0.017079 | 0.017079 | 0.017079 | 0.0 | 0.04 Modify | 0.0033641 | 0.0033641 | 0.0033641 | 0.0 | 0.01 Other | | 1.545 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 176 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 : 1567701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567701 -198.28965 -198.28965 -2.6231514 -52.485533 56.599677 -11.983599 -198.28965 0 1567800 -198.28976 -198.28976 0.27404561 1.0805315 0.34515511 -0.6035498 -198.28976 0 1567900 -198.28976 -198.28976 -0.34592317 -0.079154863 -0.097461521 -0.86115314 -198.28976 0 1568000 -198.28976 -198.28976 -0.29177131 -0.13296019 -0.14567861 -0.59667512 -198.28976 0 1568100 -198.28976 -198.28976 0.021435588 0.029789147 0.032350284 0.0021673328 -198.28976 0 1568200 -198.28976 -198.28976 0.01358167 0.023287255 -0.0080466845 0.025504439 -198.28976 0 1568300 -198.28976 -198.28976 -0.001533272 0.0040045952 -0.0090068217 0.00040241037 -198.28976 0 1568400 -198.28976 -198.28976 -0.0042285629 -0.0039003665 -0.0017410401 -0.0070442821 -198.28976 0 1568500 -198.28976 -198.28976 -5.5057421e-07 -3.534216e-06 6.341232e-06 -4.4587386e-06 -198.28976 0 1568585 -198.28976 -198.28976 9.5037348e-08 3.8519747e-07 9.2349107e-08 -1.9243453e-07 -198.28976 0 Loop time of 21.6526 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.289652855 -198.289759237 -198.289759237 Force two-norm initial, final = 0.318387 2.25584e-09 Force max component initial, final = 0.230554 1.56955e-09 Final line search alpha, max atom move = 1 1.56955e-09 Iterations, force evaluations = 884 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.326 | 20.326 | 20.326 | 0.0 | 93.87 Neigh | 0.16932 | 0.16932 | 0.16932 | 0.0 | 0.78 Comm | 0.3786 | 0.3786 | 0.3786 | 0.0 | 1.75 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.0018733 | 0.0018733 | 0.0018733 | 0.0 | 0.01 Other | | 0.7765 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1568585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568585 -198.28396 -198.28396 1.29313 -62.014281 56.749176 9.1444955 -198.28396 0 1568600 -198.28407 -198.28407 0.20339417 0.036501307 1.0590089 -0.4853277 -198.28407 0 1568700 -198.28408 -198.28408 -0.02768932 -0.1060951 -0.091741868 0.11476901 -198.28408 0 1568800 -198.28408 -198.28408 0.1823873 0.32566976 -7.937838e-05 0.22157153 -198.28408 0 1568900 -198.28408 -198.28408 -0.022408383 -0.036043245 -0.058319158 0.027137253 -198.28408 0 1569000 -198.28408 -198.28408 0.0082311434 -0.014139707 -0.021060369 0.059893507 -198.28408 0 1569051 -198.28408 -198.28408 -0.0029331358 -0.0022830614 -0.012398796 0.0058824503 -198.28408 0 Loop time of 11.4146 on 1 procs for 466 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.283963399 -198.284078594 -198.284078594 Force two-norm initial, final = 0.344559 6.4443e-05 Force max component initial, final = 0.252605 5.04861e-05 Final line search alpha, max atom move = 1 5.04861e-05 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.595 | 10.595 | 10.595 | 0.0 | 92.82 Neigh | 0.17002 | 0.17002 | 0.17002 | 0.0 | 1.49 Comm | 0.13427 | 0.13427 | 0.13427 | 0.0 | 1.18 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.01327 | 0.01327 | 0.01327 | 0.0 | 0.12 Other | | 0.5017 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1569051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569051 -198.26884 -198.26884 3.2643805 -70.137374 56.605425 23.325091 -198.26884 0 1569100 -198.26905 -198.26905 2.2484628 2.1386823 0.52189515 4.0848108 -198.26905 0 1569200 -198.26906 -198.26906 0.35406307 0.42378677 0.46803965 0.17036279 -198.26906 0 1569300 -198.26906 -198.26906 -0.10723681 -0.06376569 -0.042937568 -0.21500718 -198.26906 0 1569400 -198.26906 -198.26906 -0.20647421 -0.24388163 -0.22374699 -0.15179402 -198.26906 0 1569500 -198.26906 -198.26906 -0.0068798702 -0.0037389486 -0.0068146403 -0.010086022 -198.26906 0 1569600 -198.26906 -198.26906 0.011837972 0.042400679 0.024675923 -0.031562687 -198.26906 0 1569700 -198.26906 -198.26906 0.014234501 0.012634463 0.013770223 0.016298817 -198.26906 0 1569800 -198.26906 -198.26906 0.01019499 0.0064663942 0.015971442 0.0081471342 -198.26906 0 1569900 -198.26906 -198.26906 0.00042492452 -0.0020770235 -0.00023145426 0.0035832513 -198.26906 0 1570000 -198.26906 -198.26906 6.5845717e-05 -4.7794595e-05 -7.4808895e-05 0.00032014064 -198.26906 0 1570100 -198.26906 -198.26906 5.9386236e-06 7.0334785e-06 -3.0682357e-06 1.3850628e-05 -198.26906 0 1570200 -198.26906 -198.26906 -1.3444654e-08 6.7266016e-09 -9.8759974e-09 -3.7184567e-08 -198.26906 0 1570300 -198.26906 -198.26906 -2.2156005e-10 -4.3908514e-10 -7.1970287e-11 -1.5362471e-10 -198.26906 0 1570400 -198.26906 -198.26906 7.1538093e-10 7.6529789e-10 1.3558239e-09 2.5021027e-11 -198.26906 0 1570424 -198.26906 -198.26906 3.5026853e-11 -2.0602419e-10 -9.4197054e-10 1.2530753e-09 -198.26906 0 Loop time of 33.8085 on 1 procs for 1373 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.268844565 -198.269062025 -198.269062025 Force two-norm initial, final = 0.379874 6.84455e-12 Force max component initial, final = 0.285695 5.10388e-12 Final line search alpha, max atom move = 1 5.10388e-12 Iterations, force evaluations = 1373 2746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.508 | 31.508 | 31.508 | 0.0 | 93.20 Neigh | 0.41233 | 0.41233 | 0.41233 | 0.0 | 1.22 Comm | 0.47398 | 0.47398 | 0.47398 | 0.0 | 1.40 Output | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.00 Modify | 0.019248 | 0.019248 | 0.019248 | 0.0 | 0.06 Other | | 1.394 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 54 Dangerous builds = 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 : 1570424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570424 -198.24803 -198.24803 5.8872919 -67.899521 51.043883 34.517513 -198.24803 0 1570500 -198.24833 -198.24833 2.8951057 4.3695607 0.50976579 3.8059905 -198.24833 0 1570600 -198.24833 -198.24833 -0.33989311 -0.3839464 -1.04096 0.40522703 -198.24833 0 1570700 -198.24834 -198.24834 0.53134884 -0.15083662 0.018638237 1.7262449 -198.24834 0 1570800 -198.24834 -198.24834 0.00019253133 0.052680737 0.0058851326 -0.057988276 -198.24834 0 1570900 -198.24834 -198.24834 0.026991613 0.024875727 0.016361993 0.03973712 -198.24834 0 1571000 -198.24834 -198.24834 0.00011360428 0.00086198751 0.00022881573 -0.00074999039 -198.24834 0 1571100 -198.24834 -198.24834 -3.4422625e-05 0.00037403851 -2.1196338e-05 -0.00045611005 -198.24834 0 1571200 -198.24834 -198.24834 4.9292239e-07 -5.0875363e-06 3.8048219e-06 2.7614815e-06 -198.24834 0 1571281 -198.24834 -198.24834 -1.8223675e-10 7.6184907e-11 -2.8093926e-09 2.1864975e-09 -198.24834 0 Loop time of 21.6058 on 1 procs for 857 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.248030465 -198.248336608 -198.248336608 Force two-norm initial, final = 0.374734 1.17893e-10 Force max component initial, final = 0.276587 2.54813e-11 Final line search alpha, max atom move = 1 2.54813e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.645 | 19.645 | 19.645 | 0.0 | 90.92 Neigh | 0.68853 | 0.68853 | 0.68853 | 0.0 | 3.19 Comm | 0.36787 | 0.36787 | 0.36787 | 0.0 | 1.70 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.014034 | 0.014034 | 0.014034 | 0.0 | 0.06 Other | | 0.8901 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 109 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571281 -198.22501 -198.22501 7.9828839 -61.217763 44.009059 41.157356 -198.22501 0 1571300 -198.2253 -198.2253 -3.6091509 9.4614788 -6.7417429 -13.547189 -198.2253 0 1571400 -198.22535 -198.22535 -0.21323089 -0.30453321 -0.16508496 -0.17007451 -198.22535 0 1571500 -198.22536 -198.22536 0.29961626 0.05579064 0.29349831 0.54955983 -198.22536 0 1571600 -198.22536 -198.22536 -0.049716117 -0.053668456 -0.011034922 -0.084444974 -198.22536 0 1571700 -198.22536 -198.22536 -0.21109314 -0.21323039 -0.24873001 -0.17131902 -198.22536 0 1571800 -198.22536 -198.22536 0.010500888 0.021556712 0.0093072289 0.00063872193 -198.22536 0 1571900 -198.22536 -198.22536 -0.0029112809 -0.0015137383 -0.0027759677 -0.0044441366 -198.22536 0 1571966 -198.22536 -198.22536 0.00016154589 -0.0019043976 0.0023430578 4.5977478e-05 -198.22536 0 Loop time of 17.2038 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 = -198.225014195 -198.225356545 -198.225356545 Force two-norm initial, final = 0.351531 1.25767e-05 Force max component initial, final = 0.249381 9.54304e-06 Final line search alpha, max atom move = 1 9.54304e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.615 | 15.615 | 15.615 | 0.0 | 90.77 Neigh | 0.59456 | 0.59456 | 0.59456 | 0.0 | 3.46 Comm | 0.29044 | 0.29044 | 0.29044 | 0.0 | 1.69 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.013746 | 0.013746 | 0.013746 | 0.0 | 0.08 Other | | 0.6893 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571966 -198.20309 -198.20309 6.4183784 -52.153126 35.212495 36.195767 -198.20309 0 1572000 -198.20335 -198.20335 -1.6894139 -2.3740845 -0.68497844 -2.0091789 -198.20335 0 1572100 -198.20338 -198.20338 -0.42543069 0.66990987 0.97637354 -2.9225755 -198.20338 0 1572200 -198.20338 -198.20338 0.012719542 -0.49601974 -0.25416434 0.78834271 -198.20338 0 1572300 -198.20338 -198.20338 -0.0083677946 -0.025329438 -0.055940894 0.056166948 -198.20338 0 1572400 -198.20338 -198.20338 -0.027111976 -0.033254768 -0.022033565 -0.026047595 -198.20338 0 1572500 -198.20338 -198.20338 -0.019460944 -0.01604357 -0.012720183 -0.029619079 -198.20338 0 1572600 -198.20338 -198.20338 -0.023435468 -0.027674536 -0.028512046 -0.014119823 -198.20338 0 1572700 -198.20338 -198.20338 0.010846305 0.065402493 0.0070798906 -0.039943467 -198.20338 0 1572800 -198.20338 -198.20338 -0.031330812 -0.038537258 -0.038742806 -0.016712372 -198.20338 0 1572900 -198.20338 -198.20338 0.019313255 0.024656099 0.021210911 0.012072755 -198.20338 0 1573000 -198.20338 -198.20338 -0.010786509 -0.01424909 -0.015564694 -0.0025457416 -198.20338 0 1573100 -198.20338 -198.20338 0.013602651 0.028104732 0.021545982 -0.0088427605 -198.20338 0 1573200 -198.20338 -198.20338 -0.011512595 -0.01597822 -0.0078050567 -0.010754508 -198.20338 0 1573300 -198.20338 -198.20338 0.00077190321 0.0071027071 -0.001443465 -0.0033435325 -198.20338 0 1573400 -198.20338 -198.20338 -0.0049047144 -0.0057266837 -0.0042068137 -0.0047806459 -198.20338 0 1573500 -198.20338 -198.20338 0.0022298018 0.00017511569 0.0035193534 0.0029949364 -198.20338 0 1573600 -198.20338 -198.20338 -0.0013665623 0.0053222001 -0.0036640939 -0.0057577932 -198.20338 0 1573673 -198.20338 -198.20338 -0.001860738 -0.0023629566 -0.0078538345 0.0046345771 -198.20338 0 Loop time of 42.2699 on 1 procs for 1707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.203093147 -198.203384696 -198.203384696 Force two-norm initial, final = 0.297471 4.09164e-05 Force max component initial, final = 0.21247 3.1992e-05 Final line search alpha, max atom move = 1 3.1992e-05 Iterations, force evaluations = 1707 3414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.835 | 38.835 | 38.835 | 0.0 | 91.87 Neigh | 0.86952 | 0.86952 | 0.86952 | 0.0 | 2.06 Comm | 0.7391 | 0.7391 | 0.7391 | 0.0 | 1.75 Output | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.00 Modify | 0.015798 | 0.015798 | 0.015798 | 0.0 | 0.04 Other | | 1.81 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 140 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573673 -198.18482 -198.18482 4.4881759 -41.284139 26.681982 28.066685 -198.18482 0 1573700 -198.18499 -198.18499 -0.5091925 0.74926816 -0.9372115 -1.3396342 -198.18499 0 1573800 -198.18501 -198.18501 0.21485513 -0.12499253 -0.17419254 0.94375046 -198.18501 0 1573900 -198.18501 -198.18501 0.017594551 0.021503753 0.086587488 -0.055307587 -198.18501 0 1574000 -198.18501 -198.18501 -0.025009413 -0.03104397 -0.041593325 -0.0023909427 -198.18501 0 1574100 -198.18501 -198.18501 0.0081630397 0.02482943 -0.019332563 0.018992252 -198.18501 0 1574200 -198.18501 -198.18501 0.005545284 -0.0089016803 -0.00040839845 0.025945931 -198.18501 0 1574300 -198.18501 -198.18501 0.01993758 -0.0039498548 0.03689189 0.026870704 -198.18501 0 1574400 -198.18501 -198.18501 0.00075951509 -0.00015280298 -0.0052790032 0.0077103514 -198.18501 0 1574500 -198.18501 -198.18501 0.030919687 0.025162672 0.043333625 0.024262764 -198.18501 0 1574600 -198.18501 -198.18501 0.001343244 0.0022264455 0.0025145281 -0.00071124156 -198.18501 0 1574700 -198.18501 -198.18501 -2.61336e-05 0.0018301587 -7.4160779e-06 -0.0019011434 -198.18501 0 1574800 -198.18501 -198.18501 -0.00017182351 -0.00024539316 -0.00024865617 -2.14212e-05 -198.18501 0 1574900 -198.18501 -198.18501 8.852663e-08 -6.4025088e-08 -1.0102539e-07 4.3063037e-07 -198.18501 0 1575000 -198.18501 -198.18501 1.7524606e-07 1.8480464e-07 1.8524519e-07 1.5568835e-07 -198.18501 0 1575100 -198.18501 -198.18501 1.1839805e-07 1.1582098e-07 1.3197692e-07 1.0739625e-07 -198.18501 0 1575200 -198.18501 -198.18501 8.5858446e-10 -2.2879883e-10 1.5161554e-09 1.2883968e-09 -198.18501 0 1575300 -198.18501 -198.18501 -2.7595504e-10 -6.4043854e-10 1.8624976e-10 -3.7367636e-10 -198.18501 0 1575400 -198.18501 -198.18501 -1.757852e-09 -2.9500227e-09 -2.0930383e-09 -2.3049516e-10 -198.18501 0 1575419 -198.18501 -198.18501 -6.1353541e-10 -1.820737e-09 5.7447742e-10 -5.943467e-10 -198.18501 0 Loop time of 42.6792 on 1 procs for 1746 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184815642 -198.185010436 -198.185010436 Force two-norm initial, final = 0.232153 8.50328e-12 Force max component initial, final = 0.168202 7.4202e-12 Final line search alpha, max atom move = 1 7.4202e-12 Iterations, force evaluations = 1746 3491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.156 | 40.156 | 40.156 | 0.0 | 94.09 Neigh | 0.37414 | 0.37414 | 0.37414 | 0.0 | 0.88 Comm | 0.66116 | 0.66116 | 0.66116 | 0.0 | 1.55 Output | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.00 Modify | 0.032292 | 0.032292 | 0.032292 | 0.0 | 0.08 Other | | 1.455 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 68 Dangerous builds = 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 : 1575419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575419 -198.17199 -198.17199 4.2452844 -28.355094 17.975033 23.115914 -198.17199 0 1575500 -198.17209 -198.17209 0.014736443 -0.1763261 -0.1982825 0.41881792 -198.17209 0 1575600 -198.17209 -198.17209 -0.28344875 -0.88952135 -0.65685899 0.6960341 -198.17209 0 1575700 -198.17209 -198.17209 -0.040986829 -0.036262513 0.0049841565 -0.09168213 -198.17209 0 1575800 -198.17209 -198.17209 0.16371928 0.2372655 0.076325136 0.17756719 -198.17209 0 1575900 -198.17209 -198.17209 -0.0060111496 -0.0038884204 -0.0095806658 -0.0045643627 -198.17209 0 1576000 -198.17209 -198.17209 0.0096419949 0.0041738054 0.015189814 0.0095623655 -198.17209 0 1576100 -198.17209 -198.17209 -0.00092267747 -0.00014106012 0.00083704155 -0.0034640138 -198.17209 0 1576200 -198.17209 -198.17209 -0.00072860035 -0.00083582246 -0.00068704348 -0.0006629351 -198.17209 0 1576300 -198.17209 -198.17209 -1.8989017e-05 -2.6453267e-05 -2.0385992e-05 -1.0127792e-05 -198.17209 0 1576309 -198.17209 -198.17209 4.2389228e-06 -5.0463809e-06 6.9218519e-05 -5.145537e-05 -198.17209 0 Loop time of 21.8928 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171994618 -198.172093052 -198.172093052 Force two-norm initial, final = 0.167155 3.5286e-07 Force max component initial, final = 0.115532 2.82011e-07 Final line search alpha, max atom move = 1 2.82011e-07 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.395 | 20.395 | 20.395 | 0.0 | 93.16 Neigh | 0.35455 | 0.35455 | 0.35455 | 0.0 | 1.62 Comm | 0.23317 | 0.23317 | 0.23317 | 0.0 | 1.07 Output | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.00 Modify | 0.0018642 | 0.0018642 | 0.0018642 | 0.0 | 0.01 Other | | 0.9077 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 46 Dangerous builds = 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 : 1576309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576309 -198.16582 -198.16582 2.0727236 -13.267607 8.2597238 11.226054 -198.16582 0 1576400 -198.16585 -198.16585 -0.061515269 -0.42501041 -0.14719137 0.38765598 -198.16585 0 1576500 -198.16585 -198.16585 0.080276388 0.074372946 0.0057187715 0.16073745 -198.16585 0 1576600 -198.16585 -198.16585 -0.010294788 -0.057460691 0.00020764758 0.02636868 -198.16585 0 1576700 -198.16585 -198.16585 0.018732517 0.001733068 0.039627434 0.014837048 -198.16585 0 1576800 -198.16585 -198.16585 0.027698032 0.011788123 0.032015917 0.039290056 -198.16585 0 1576900 -198.16585 -198.16585 0.0049903015 0.0017174461 0.0098271642 0.0034262942 -198.16585 0 1577000 -198.16585 -198.16585 0.00080988525 0.00094865776 0.001687244 -0.00020624602 -198.16585 0 1577025 -198.16585 -198.16585 0.00023473963 0.00029104928 0.00017308034 0.00024008927 -198.16585 0 Loop time of 17.4072 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.165824819 -198.165849233 -198.165849233 Force two-norm initial, final = 0.0789782 1.7589e-06 Force max component initial, final = 0.0540604 1.18602e-06 Final line search alpha, max atom move = 1 1.18602e-06 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.098 | 16.098 | 16.098 | 0.0 | 92.48 Neigh | 0.23615 | 0.23615 | 0.23615 | 0.0 | 1.36 Comm | 0.19377 | 0.19377 | 0.19377 | 0.0 | 1.11 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.0015049 | 0.0015049 | 0.0015049 | 0.0 | 0.01 Other | | 0.8774 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1577025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577025 -198.16701 -198.16701 -0.42528538 2.2395206 -1.8427566 -1.6726201 -198.16701 0 1577100 -198.16701 -198.16701 0.0010287515 0.062586338 0.0067093079 -0.066209391 -198.16701 0 1577200 -198.16701 -198.16701 0.025797219 0.048270283 0.05167671 -0.022555337 -198.16701 0 1577300 -198.16701 -198.16701 0.037884772 0.066106505 0.0360503 0.011497512 -198.16701 0 1577400 -198.16701 -198.16701 -0.0061432603 0.01105773 0.027113631 -0.056601142 -198.16701 0 1577500 -198.16701 -198.16701 0.0085634625 -0.048408359 0.015024905 0.059073841 -198.16701 0 1577600 -198.16701 -198.16701 0.0018852462 0.0041718288 0.028110716 -0.026626806 -198.16701 0 1577700 -198.16701 -198.16701 0.018957486 0.017503584 0.011747443 0.027621431 -198.16701 0 1577800 -198.16701 -198.16701 0.00042141478 0.00045547346 -0.00012695966 0.00093573053 -198.16701 0 1577900 -198.16701 -198.16701 0.00010370499 0.00044693509 7.0734434e-06 -0.00014289357 -198.16701 0 1578000 -198.16701 -198.16701 1.8416038e-05 -3.3559433e-05 -1.3367952e-06 9.0144343e-05 -198.16701 0 1578100 -198.16701 -198.16701 -3.3784532e-07 -1.8876807e-07 -1.6628656e-07 -6.5848133e-07 -198.16701 0 1578145 -198.16701 -198.16701 -9.5632606e-08 -9.3455583e-08 -9.895077e-08 -9.4491465e-08 -198.16701 0 Loop time of 27.2725 on 1 procs for 1120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.167011025 -198.167013715 -198.167013715 Force two-norm initial, final = 0.0140326 2.22127e-09 Force max component initial, final = 0.00912536 5.53262e-10 Final line search alpha, max atom move = 1 5.53262e-10 Iterations, force evaluations = 1120 2239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.612 | 25.612 | 25.612 | 0.0 | 93.91 Neigh | 0.017999 | 0.017999 | 0.017999 | 0.0 | 0.07 Comm | 0.48754 | 0.48754 | 0.48754 | 0.0 | 1.79 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.014705 | 0.014705 | 0.014705 | 0.0 | 0.05 Other | | 1.14 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1578145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578145 -198.17547 -198.17547 -3.1416766 18.211406 -12.518505 -15.117931 -198.17547 0 1578200 -198.17551 -198.17551 0.64882397 -0.44356402 1.1610038 1.2290321 -198.17551 0 1578300 -198.17551 -198.17551 0.14192534 0.0052340803 0.14275515 0.27778678 -198.17551 0 1578400 -198.17551 -198.17551 -0.048400799 -0.12400942 -0.044062742 0.022869766 -198.17551 0 1578500 -198.17551 -198.17551 0.01788774 0.017373812 0.018623877 0.017665531 -198.17551 0 1578600 -198.17551 -198.17551 -0.00013341091 -0.0010499327 -0.00034286288 0.00099256291 -198.17551 0 1578700 -198.17551 -198.17551 -6.995979e-05 -9.6156265e-06 -9.2647843e-05 -0.0001076159 -198.17551 0 1578800 -198.17551 -198.17551 -8.144575e-07 -1.5782035e-06 2.3565856e-06 -3.2217546e-06 -198.17551 0 1578900 -198.17551 -198.17551 -1.1079668e-08 1.4427082e-08 -4.3492647e-08 -4.1734381e-09 -198.17551 0 1579000 -198.17551 -198.17551 3.7356965e-09 1.8341061e-08 -1.3012256e-08 5.8782843e-09 -198.17551 0 1579030 -198.17551 -198.17551 1.1504644e-08 1.1969648e-08 5.4380502e-09 1.7106234e-08 -198.17551 0 Loop time of 21.7582 on 1 procs for 885 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.175469344 -198.175511592 -198.175511592 Force two-norm initial, final = 0.109771 9.69558e-11 Force max component initial, final = 0.0742056 6.97045e-11 Final line search alpha, max atom move = 1 6.97045e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.379 | 20.379 | 20.379 | 0.0 | 93.66 Neigh | 0.23763 | 0.23763 | 0.23763 | 0.0 | 1.09 Comm | 0.36637 | 0.36637 | 0.36637 | 0.0 | 1.68 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.0018797 | 0.0018797 | 0.0018797 | 0.0 | 0.01 Other | | 0.7728 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1579030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579030 -198.19039 -198.19039 -5.0136335 29.829302 -21.134483 -23.735719 -198.19039 0 1579100 -198.1905 -198.1905 -1.9902104 -3.7448482 -2.1977246 -0.028058326 -198.1905 0 1579200 -198.19051 -198.19051 0.052016222 -0.078566291 0.38357494 -0.14895998 -198.19051 0 1579300 -198.19051 -198.19051 0.025693051 0.015626623 0.012362598 0.049089931 -198.19051 0 1579400 -198.19051 -198.19051 -0.0050558619 -0.0061440213 -0.0040945392 -0.0049290252 -198.19051 0 1579500 -198.19051 -198.19051 -0.030912744 -0.016821096 -0.0060804732 -0.069836663 -198.19051 0 1579549 -198.19051 -198.19051 -0.0088666958 -0.022885434 -0.010830036 0.0071153822 -198.19051 0 Loop time of 13.1641 on 1 procs for 519 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190390648 -198.190509391 -198.190509391 Force two-norm initial, final = 0.178832 0.00010789 Force max component initial, final = 0.121541 9.32278e-05 Final line search alpha, max atom move = 1 9.32278e-05 Iterations, force evaluations = 519 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.041 | 12.041 | 12.041 | 0.0 | 91.47 Neigh | 0.42191 | 0.42191 | 0.42191 | 0.0 | 3.20 Comm | 0.14866 | 0.14866 | 0.14866 | 0.0 | 1.13 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.01 Other | | 0.5513 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1579549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579549 -198.21038 -198.21038 -7.6844738 42.655639 -30.81517 -34.893891 -198.21038 0 1579600 -198.21059 -198.21059 -0.84742174 -0.32587047 -2.7440363 0.5276415 -198.21059 0 1579700 -198.21061 -198.21061 -0.53644276 -1.2557374 -1.266962 0.91337116 -198.21061 0 1579800 -198.21061 -198.21061 -0.22337155 -0.16688279 -0.16338404 -0.33984783 -198.21061 0 1579900 -198.21061 -198.21061 0.0063829985 0.0057537257 0.016070658 -0.0026753885 -198.21061 0 1580000 -198.21061 -198.21061 0.021890615 0.030250352 0.061965168 -0.026543673 -198.21061 0 1580100 -198.21061 -198.21061 0.033103257 -0.0085483178 0.058443302 0.049414786 -198.21061 0 1580200 -198.21061 -198.21061 0.0064671631 -0.016319583 0.0051102478 0.030610825 -198.21061 0 1580300 -198.21061 -198.21061 0.0075800932 0.0029695429 -0.0040625604 0.023833297 -198.21061 0 1580400 -198.21061 -198.21061 0.0020748776 0.0039353091 0.00021532533 0.0020739985 -198.21061 0 1580500 -198.21061 -198.21061 0.0061272723 0.0073340226 0.0040795599 0.0069682343 -198.21061 0 1580600 -198.21061 -198.21061 0.00088448902 -0.00097616096 0.0024341519 0.0011954761 -198.21061 0 1580620 -198.21061 -198.21061 -8.5061458e-05 -0.00010559497 -6.9219181e-05 -8.0370225e-05 -198.21061 0 Loop time of 26.688 on 1 procs for 1071 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.210383854 -198.21061379 -198.21061379 Force two-norm initial, final = 0.258776 2.36618e-06 Force max component initial, final = 0.173794 6.48604e-07 Final line search alpha, max atom move = 0.5 3.24302e-07 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.634 | 24.634 | 24.634 | 0.0 | 92.30 Neigh | 0.66639 | 0.66639 | 0.66639 | 0.0 | 2.50 Comm | 0.36672 | 0.36672 | 0.36672 | 0.0 | 1.37 Output | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.00 Modify | 0.018591 | 0.018591 | 0.018591 | 0.0 | 0.07 Other | | 1.002 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1580620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580620 -198.23332 -198.23332 -7.7905724 54.057656 -38.273037 -39.156336 -198.23332 0 1580700 -198.23362 -198.23362 -3.1115951 -0.73681653 -6.0459477 -2.5520209 -198.23362 0 1580800 -198.23364 -198.23364 0.49413071 1.2108563 0.20304048 0.068495349 -198.23364 0 1580900 -198.23364 -198.23364 -0.37172486 -0.46802445 -0.37613255 -0.27101757 -198.23364 0 1581000 -198.23364 -198.23364 0.087378543 0.074559804 0.13362894 0.053946885 -198.23364 0 1581100 -198.23364 -198.23364 0.00025923515 -0.0033543434 -0.002416038 0.0065480868 -198.23364 0 1581157 -198.23364 -198.23364 0.0028601677 0.0055212669 0.0022773667 0.00078186952 -198.23364 0 Loop time of 13.7792 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 = -198.233321357 -198.233637288 -198.233637288 Force two-norm initial, final = 0.315104 2.58891e-05 Force max component initial, final = 0.220234 2.2485e-05 Final line search alpha, max atom move = 1 2.2485e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.271 | 12.271 | 12.271 | 0.0 | 89.05 Neigh | 0.65421 | 0.65421 | 0.65421 | 0.0 | 4.75 Comm | 0.23299 | 0.23299 | 0.23299 | 0.0 | 1.69 Output | 0.0002377 | 0.0002377 | 0.0002377 | 0.0 | 0.00 Modify | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.01 Other | | 0.6201 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 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 : 1581157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581157 -198.25651 -198.25651 -6.7874137 61.863883 -45.344585 -36.88154 -198.25651 0 1581200 -198.25681 -198.25681 0.57165599 1.4136344 1.399114 -1.0977805 -198.25681 0 1581300 -198.25684 -198.25684 -0.32862781 -0.1220869 0.1938727 -1.0576692 -198.25684 0 1581400 -198.25684 -198.25684 -0.31314187 -0.047564977 -0.099868004 -0.79199263 -198.25684 0 1581500 -198.25684 -198.25684 0.093487848 0.14841072 0.13916509 -0.0071122619 -198.25684 0 1581600 -198.25684 -198.25684 0.0074291185 -0.02781397 0.067834257 -0.017732932 -198.25684 0 1581700 -198.25684 -198.25684 -0.0015094117 0.074578655 -0.038077458 -0.041029432 -198.25684 0 1581800 -198.25684 -198.25684 -0.011499103 -0.011578607 -0.0084165344 -0.014502167 -198.25684 0 1581900 -198.25684 -198.25684 -0.0099389088 -0.0067942547 -0.012137976 -0.010884495 -198.25684 0 1582000 -198.25684 -198.25684 0.0018869478 -0.004504691 0.0069935239 0.0031720105 -198.25684 0 1582100 -198.25684 -198.25684 0.00023229155 0.0079770742 -0.0061220257 -0.0011581738 -198.25684 0 1582200 -198.25684 -198.25684 -0.0020125944 -0.0098831439 0.0046426112 -0.00079725031 -198.25684 0 1582300 -198.25684 -198.25684 -0.0004240427 -0.0021465526 0.0015780195 -0.00070359495 -198.25684 0 1582400 -198.25684 -198.25684 -3.1299789e-07 3.5093263e-06 -5.0009528e-06 5.5263282e-07 -198.25684 0 1582500 -198.25684 -198.25684 2.6359598e-08 5.0848499e-08 -2.9517076e-08 5.7747371e-08 -198.25684 0 1582600 -198.25684 -198.25684 -6.1241907e-10 6.2130208e-10 -2.0485891e-09 -4.0997016e-10 -198.25684 0 1582700 -198.25684 -198.25684 1.1313186e-09 1.4800535e-10 2.4451383e-09 8.0081218e-10 -198.25684 0 1582757 -198.25684 -198.25684 1.6943898e-09 1.7680328e-09 6.9733501e-10 2.6178017e-09 -198.25684 0 Loop time of 39.6261 on 1 procs for 1600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.256509698 -198.256837465 -198.256837465 Force two-norm initial, final = 0.3482 1.3251e-11 Force max component initial, final = 0.252017 1.06652e-11 Final line search alpha, max atom move = 1 1.06652e-11 Iterations, force evaluations = 1600 3200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.695 | 36.695 | 36.695 | 0.0 | 92.60 Neigh | 0.73463 | 0.73463 | 0.73463 | 0.0 | 1.85 Comm | 0.55264 | 0.55264 | 0.55264 | 0.0 | 1.39 Output | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.00 Modify | 0.0035207 | 0.0035207 | 0.0035207 | 0.0 | 0.01 Other | | 1.64 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 1582757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582757 -198.27652 -198.27652 -4.916912 66.101043 -50.776133 -30.075646 -198.27652 0 1582800 -198.27678 -198.27678 -0.28920248 -0.12278862 0.2266557 -0.97147453 -198.27678 0 1582900 -198.27679 -198.27679 0.066807357 0.029947361 0.069749289 0.10072542 -198.27679 0 1583000 -198.27679 -198.27679 0.014711846 0.075710338 0.035045156 -0.066619957 -198.27679 0 1583100 -198.27679 -198.27679 -0.27893717 -0.40971703 -0.040048047 -0.38704642 -198.27679 0 1583200 -198.27679 -198.27679 -0.016257659 -0.0029270582 -0.015345804 -0.030500115 -198.27679 0 1583300 -198.27679 -198.27679 0.0063886945 0.0081608052 0.010493231 0.00051204774 -198.27679 0 1583400 -198.27679 -198.27679 0.004845945 0.0058831175 0.0087128811 -5.8163639e-05 -198.27679 0 1583405 -198.27679 -198.27679 -0.00151236 -0.001064372 -0.00066395615 -0.0028087519 -198.27679 0 Loop time of 16.3047 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.276517275 -198.276794786 -198.276794786 Force two-norm initial, final = 0.362028 1.67829e-05 Force max component initial, final = 0.26926 1.14423e-05 Final line search alpha, max atom move = 1 1.14423e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.947 | 14.947 | 14.947 | 0.0 | 91.67 Neigh | 0.40791 | 0.40791 | 0.40791 | 0.0 | 2.50 Comm | 0.28304 | 0.28304 | 0.28304 | 0.0 | 1.74 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0014124 | 0.0014124 | 0.0014124 | 0.0 | 0.01 Other | | 0.665 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 70 Dangerous builds = 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 : 1583405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583405 -198.28964 -198.28964 -2.8965309 65.80817 -54.756469 -19.741293 -198.28964 0 1583500 -198.28982 -198.28982 -0.30958422 -0.28159932 -0.19959493 -0.4475584 -198.28982 0 1583600 -198.28982 -198.28982 0.31284108 0.53660717 0.54034625 -0.13843019 -198.28982 0 1583700 -198.28982 -198.28982 0.084265508 0.071013225 0.072427538 0.10935576 -198.28982 0 1583800 -198.28982 -198.28982 0.052639009 0.041817536 -0.0167432 0.13284269 -198.28982 0 1583900 -198.28982 -198.28982 -0.0059717193 -0.0069972256 -0.0097939014 -0.001124031 -198.28982 0 1584000 -198.28982 -198.28982 -0.00091164106 -0.0010148835 -0.00086838375 -0.0008516559 -198.28982 0 1584100 -198.28982 -198.28982 -0.0040261427 -0.0039523858 -0.003450539 -0.0046755033 -198.28982 0 1584200 -198.28982 -198.28982 -2.2711557e-05 -8.7250888e-05 3.8533689e-05 -1.9417471e-05 -198.28982 0 1584265 -198.28982 -198.28982 1.023832e-07 -7.3703587e-06 9.5854982e-06 -1.9079899e-06 -198.28982 0 Loop time of 21.1264 on 1 procs for 860 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.289644272 -198.289822109 -198.289822109 Force two-norm initial, final = 0.358338 5.38531e-08 Force max component initial, final = 0.268053 3.9057e-08 Final line search alpha, max atom move = 1 3.9057e-08 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.518 | 19.518 | 19.518 | 0.0 | 92.39 Neigh | 0.3721 | 0.3721 | 0.3721 | 0.0 | 1.76 Comm | 0.24309 | 0.24309 | 0.24309 | 0.0 | 1.15 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.0018344 | 0.0018344 | 0.0018344 | 0.0 | 0.01 Other | | 0.9911 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 47 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584265 -198.29217 -198.29217 -1.9801799 58.564259 -57.710799 -6.7939999 -198.29217 0 1584300 -198.29226 -198.29226 -0.041691842 0.30596515 -0.10102111 -0.33001957 -198.29226 0 1584400 -198.29226 -198.29226 0.1656909 0.26470472 0.26006474 -0.027696751 -198.29226 0 1584500 -198.29226 -198.29226 0.10792781 0.2112781 0.20624209 -0.093736756 -198.29226 0 1584600 -198.29226 -198.29226 -0.043601397 -0.40571493 -0.39240187 0.66731262 -198.29226 0 1584700 -198.29226 -198.29226 -0.015507656 -0.001678363 -0.02917893 -0.015665676 -198.29226 0 1584800 -198.29226 -198.29226 0.025726367 0.04874748 0.017988564 0.010443056 -198.29226 0 1584900 -198.29226 -198.29226 -0.00066424861 0.010069218 -0.012601477 0.00053951274 -198.29226 0 1585000 -198.29226 -198.29226 0.0071384002 0.0096087802 0.01098482 0.00082160036 -198.29226 0 1585100 -198.29226 -198.29226 -0.0023755743 0.0050783772 0.0074718599 -0.01967696 -198.29226 0 1585200 -198.29226 -198.29226 0.0017861599 0.004176759 0.0042131275 -0.0030314069 -198.29226 0 1585300 -198.29226 -198.29226 -7.4901508e-07 -0.00013077159 -3.3006907e-05 0.00016153146 -198.29226 0 1585400 -198.29226 -198.29226 -7.1279576e-11 -9.0920127e-10 -1.664076e-11 7.120033e-10 -198.29226 0 1585482 -198.29226 -198.29226 9.2004367e-09 1.8760025e-08 2.9847985e-09 5.8564869e-09 -198.29226 0 Loop time of 29.4792 on 1 procs for 1217 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.292166574 -198.292263882 -198.292263882 Force two-norm initial, final = 0.336095 8.41905e-11 Force max component initial, final = 0.238541 7.63829e-11 Final line search alpha, max atom move = 1 7.63829e-11 Iterations, force evaluations = 1217 2433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.9 | 27.9 | 27.9 | 0.0 | 94.64 Neigh | 0.10245 | 0.10245 | 0.10245 | 0.0 | 0.35 Comm | 0.33618 | 0.33618 | 0.33618 | 0.0 | 1.14 Output | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.00 Modify | 0.014881 | 0.014881 | 0.014881 | 0.0 | 0.05 Other | | 1.125 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 12 Dangerous builds = 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 : 1585482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585482 -198.28098 -198.28098 3.7099913 49.278683 -57.426282 19.277573 -198.28098 0 1585500 -198.28111 -198.28111 0.66538948 0.72622238 -1.6258503 2.8957963 -198.28111 0 1585600 -198.28113 -198.28113 -0.55283162 0.0070355698 0.14957254 -1.815103 -198.28113 0 1585700 -198.28113 -198.28113 -0.40674532 -0.12633026 -0.1393428 -0.95456291 -198.28113 0 1585800 -198.28113 -198.28113 -0.20999784 -0.088201135 -0.088901243 -0.45289113 -198.28113 0 1585900 -198.28113 -198.28113 -0.12777528 -0.067557072 -0.069157589 -0.24661117 -198.28113 0 1586000 -198.28113 -198.28113 -0.095292428 -0.062426558 -0.063438996 -0.16001173 -198.28113 0 1586100 -198.28113 -198.28113 0.027576526 0.028036671 0.028134712 0.026558194 -198.28113 0 1586200 -198.28113 -198.28113 0.0038459999 0.0088157387 0.009762306 -0.0070400448 -198.28113 0 1586300 -198.28113 -198.28113 9.4049983e-05 -0.0040533905 -0.0008481313 0.0051836717 -198.28113 0 1586400 -198.28113 -198.28113 -0.0037203387 -0.0034857272 0.0013783056 -0.0090535945 -198.28113 0 1586500 -198.28113 -198.28113 0.0036481297 0.0031171296 0.0046711859 0.0031560737 -198.28113 0 1586593 -198.28113 -198.28113 -4.9301024e-07 1.0711525e-05 -8.4582161e-06 -3.73234e-06 -198.28113 0 Loop time of 27.3348 on 1 procs for 1111 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.280983971 -198.281126311 -198.281126311 Force two-norm initial, final = 0.31851 1.15847e-07 Force max component initial, final = 0.233903 4.36177e-08 Final line search alpha, max atom move = 0.5 2.18089e-08 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.325 | 25.325 | 25.325 | 0.0 | 92.65 Neigh | 0.36591 | 0.36591 | 0.36591 | 0.0 | 1.34 Comm | 0.49427 | 0.49427 | 0.49427 | 0.0 | 1.81 Output | 0.016816 | 0.016816 | 0.016816 | 0.0 | 0.06 Modify | 0.0024211 | 0.0024211 | 0.0024211 | 0.0 | 0.01 Other | | 1.13 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 54 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586593 -198.25416 -198.25416 8.285115 35.183883 -55.417621 45.089083 -198.25416 0 1586600 -198.25446 -198.25446 2.17737 2.319593 2.038904 2.1736131 -198.25446 0 1586700 -198.25458 -198.25458 2.0284659 2.6917628 1.7879812 1.6056536 -198.25458 0 1586800 -198.25459 -198.25459 0.50511181 0.79962057 0.72339006 -0.0076751981 -198.25459 0 1586900 -198.25459 -198.25459 0.23227601 0.40595358 0.43567153 -0.1447971 -198.25459 0 1587000 -198.25459 -198.25459 0.022843967 -0.045376529 0.17787968 -0.063971249 -198.25459 0 1587100 -198.25459 -198.25459 0.023023786 0.0060331573 0.093975009 -0.030936809 -198.25459 0 1587200 -198.25459 -198.25459 -0.099643326 -0.085988117 -0.090867149 -0.12207471 -198.25459 0 1587300 -198.25459 -198.25459 0.00074333498 -0.00010046848 0.0014354902 0.00089498327 -198.25459 0 1587400 -198.25459 -198.25459 -8.4113366e-05 0.00010553442 2.5210908e-05 -0.00038308542 -198.25459 0 1587413 -198.25459 -198.25459 -5.4968222e-06 2.6975458e-05 1.3792862e-05 -5.7258786e-05 -198.25459 0 Loop time of 20.7386 on 1 procs for 820 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.254164172 -198.254591243 -198.254591243 Force two-norm initial, final = 0.326702 2.65237e-07 Force max component initial, final = 0.225732 2.33214e-07 Final line search alpha, max atom move = 1 2.33214e-07 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.771 | 18.771 | 18.771 | 0.0 | 90.51 Neigh | 0.75015 | 0.75015 | 0.75015 | 0.0 | 3.62 Comm | 0.31056 | 0.31056 | 0.31056 | 0.0 | 1.50 Output | 0.00040817 | 0.00040817 | 0.00040817 | 0.0 | 0.00 Modify | 0.014012 | 0.014012 | 0.014012 | 0.0 | 0.07 Other | | 0.8924 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 124 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 : 1587413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587413 -198.21146 -198.21146 14.575913 19.955688 -51.029055 74.801106 -198.21146 0 1587500 -198.21238 -198.21238 8.6590355 5.1932401 3.6535273 17.130339 -198.21238 0 1587600 -198.21242 -198.21242 0.084272492 0.68540961 -0.60717767 0.17458554 -198.21242 0 1587700 -198.21243 -198.21243 -0.24254263 -0.14070078 -0.092911691 -0.49401541 -198.21243 0 1587800 -198.21243 -198.21243 -0.18415807 0.040942036 -0.90753398 0.31411773 -198.21243 0 1587900 -198.21243 -198.21243 -0.026468562 -0.048171663 -0.051814494 0.020580471 -198.21243 0 1588000 -198.21243 -198.21243 0.0015973877 0.092229627 0.059015996 -0.14645346 -198.21243 0 1588100 -198.21243 -198.21243 0.011447672 0.021825436 0.033949901 -0.021432322 -198.21243 0 1588200 -198.21243 -198.21243 0.0061636067 0.0033657876 0.0099919683 0.0051330641 -198.21243 0 1588300 -198.21243 -198.21243 0.0010922373 -0.0042928994 0.0067040568 0.00086555451 -198.21243 0 1588313 -198.21243 -198.21243 -1.2673771e-05 0.0017847362 -0.0011792561 -0.00064350134 -198.21243 0 Loop time of 22.6519 on 1 procs for 900 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.211463734 -198.212426161 -198.212426161 Force two-norm initial, final = 0.382796 1.31819e-05 Force max component initial, final = 0.304736 7.27116e-06 Final line search alpha, max atom move = 1 7.27116e-06 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.636 | 20.636 | 20.636 | 0.0 | 91.10 Neigh | 0.60346 | 0.60346 | 0.60346 | 0.0 | 2.66 Comm | 0.43157 | 0.43157 | 0.43157 | 0.0 | 1.91 Output | 0.016733 | 0.016733 | 0.016733 | 0.0 | 0.07 Modify | 0.0019906 | 0.0019906 | 0.0019906 | 0.0 | 0.01 Other | | 0.9618 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 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 : 1588313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588313 -198.15444 -198.15444 19.236047 1.3225229 -45.683721 102.06934 -198.15444 0 1588400 -198.15606 -198.15606 -3.3555947 -1.5461158 0.88195613 -9.4026243 -198.15606 0 1588500 -198.1561 -198.1561 -1.0324965 -1.1173383 -1.9117845 -0.068366691 -198.1561 0 1588600 -198.15611 -198.15611 -1.3285614 -0.90501671 -1.0598168 -2.0208507 -198.15611 0 1588700 -198.15611 -198.15611 0.31424063 0.15744796 0.11084259 0.67443134 -198.15611 0 1588800 -198.15611 -198.15611 0.31506309 0.15291772 0.16262494 0.62964661 -198.15611 0 1588900 -198.15611 -198.15611 0.1579151 0.12577433 0.12641002 0.22156094 -198.15611 0 1589000 -198.15611 -198.15611 -0.068218157 -0.025438405 -0.22177042 0.042554351 -198.15611 0 1589100 -198.15611 -198.15611 -0.00023311905 0.00032435054 0.0011232564 -0.0021469641 -198.15611 0 1589200 -198.15611 -198.15611 0.007879287 0.0096380271 0.013592101 0.00040773255 -198.15611 0 1589285 -198.15611 -198.15611 -0.003354446 -0.0046121676 -0.0052199174 -0.00023125287 -198.15611 0 Loop time of 25.4995 on 1 procs for 972 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.154438867 -198.156110131 -198.156110131 Force two-norm initial, final = 0.463246 4.57436e-05 Force max component initial, final = 0.415879 2.12764e-05 Final line search alpha, max atom move = 1 2.12764e-05 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.39 | 22.39 | 22.39 | 0.0 | 87.81 Neigh | 1.7417 | 1.7417 | 1.7417 | 0.0 | 6.83 Comm | 0.38236 | 0.38236 | 0.38236 | 0.0 | 1.50 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.014347 | 0.014347 | 0.014347 | 0.0 | 0.06 Other | | 0.9704 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 274 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1589285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589285 -198.08612 -198.08612 23.545006 -15.577779 -39.300736 125.51353 -198.08612 0 1589300 -198.08792 -198.08792 -9.9746031 -8.3282617 -6.0058254 -15.589722 -198.08792 0 1589400 -198.08848 -198.08848 0.33672206 0.51284143 0.59332534 -0.096000577 -198.08848 0 1589500 -198.08852 -198.08852 -0.39669188 -0.72182987 -0.21890236 -0.24934343 -198.08852 0 1589600 -198.08852 -198.08852 0.16866043 0.050140169 0.088005184 0.36783594 -198.08852 0 1589700 -198.08852 -198.08852 0.14149904 0.14285943 0.15577109 0.12586661 -198.08852 0 1589800 -198.08852 -198.08852 0.098189742 0.082927956 0.10051419 0.11112708 -198.08852 0 1589900 -198.08852 -198.08852 0.08283382 0.060407268 0.16325388 0.024840308 -198.08852 0 1590000 -198.08852 -198.08852 -0.010876522 -0.014975565 -0.024491061 0.0068370605 -198.08852 0 1590100 -198.08852 -198.08852 -0.0127163 -0.031053595 -0.033437227 0.026341922 -198.08852 0 1590200 -198.08852 -198.08852 -0.0038428152 -0.077226774 0.026228486 0.039469842 -198.08852 0 1590300 -198.08852 -198.08852 0.00031670676 0.00027418339 -0.003590093 0.0042660299 -198.08852 0 1590400 -198.08852 -198.08852 0.0026592264 0.0033823539 0.0056054379 -0.0010101126 -198.08852 0 1590495 -198.08852 -198.08852 -0.00018315446 -0.0027720749 -0.00092049158 0.0031431031 -198.08852 0 Loop time of 30.6793 on 1 procs for 1210 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.086119389 -198.088521804 -198.088521804 Force two-norm initial, final = 0.549108 2.04013e-05 Force max component initial, final = 0.511487 1.28053e-05 Final line search alpha, max atom move = 1 1.28053e-05 Iterations, force evaluations = 1210 2419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.733 | 27.733 | 27.733 | 0.0 | 90.40 Neigh | 1.2473 | 1.2473 | 1.2473 | 0.0 | 4.07 Comm | 0.43603 | 0.43603 | 0.43603 | 0.0 | 1.42 Output | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.00 Modify | 0.00264 | 0.00264 | 0.00264 | 0.0 | 0.01 Other | | 1.259 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7101 ave 7101 max 7101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 174 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 : 1590495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590495 -198.01042 -198.01042 27.927047 -28.650133 -32.674635 145.10591 -198.01042 0 1590500 -198.01234 -198.01234 -4.5284287 1.9686764 0.97328935 -16.527252 -198.01234 0 1590600 -198.01322 -198.01322 0.60318726 -1.7247479 -4.1543725 7.6886822 -198.01322 0 1590700 -198.01338 -198.01338 2.1276845 1.4974093 5.990001 -1.1043569 -198.01338 0 1590800 -198.01342 -198.01342 1.4200039 6.4859667 1.0588617 -3.2848167 -198.01342 0 1590900 -198.01343 -198.01343 0.21177008 0.30731318 0.20447198 0.12352507 -198.01343 0 1591000 -198.01343 -198.01343 -0.16101403 0.15450734 1.2838738 -1.9214233 -198.01343 0 1591100 -198.01343 -198.01343 0.22754496 0.39633303 0.37787388 -0.091572017 -198.01343 0 1591200 -198.01343 -198.01343 -0.18698382 -0.060706695 -0.16204085 -0.33820393 -198.01343 0 1591300 -198.01343 -198.01343 0.088156483 0.054659968 0.035041682 0.1747678 -198.01343 0 1591400 -198.01343 -198.01343 0.088635265 0.036359286 0.059481423 0.17006509 -198.01343 0 1591500 -198.01343 -198.01343 -0.033436589 -0.021233021 -0.043686887 -0.035389858 -198.01343 0 1591600 -198.01343 -198.01343 -0.047994644 -0.060140857 -0.045476302 -0.038366772 -198.01343 0 1591700 -198.01343 -198.01343 0.041778055 0.052864086 0.053286475 0.019183605 -198.01343 0 1591800 -198.01343 -198.01343 -0.010428955 -0.0033821814 0.0028289098 -0.030733593 -198.01343 0 1591900 -198.01343 -198.01343 0.0033355045 0.010890079 -0.0031397835 0.0022562175 -198.01343 0 1592000 -198.01343 -198.01343 0.0026781268 -0.039503551 -0.033459577 0.080997509 -198.01343 0 1592100 -198.01343 -198.01343 -0.081432956 -0.081655948 -0.092128281 -0.070514639 -198.01343 0 1592200 -198.01343 -198.01343 0.078318557 0.13418444 0.1679912 -0.067219962 -198.01343 0 1592300 -198.01343 -198.01343 0.037307006 0.081596641 0.080821987 -0.050497611 -198.01343 0 1592400 -198.01343 -198.01343 -0.010199855 -0.001061903 0.0016564358 -0.031194098 -198.01343 0 1592500 -198.01343 -198.01343 -0.0033177928 0.0038095647 -0.017345731 0.0035827881 -198.01343 0 1592600 -198.01343 -198.01343 0.0053587127 0.0026611968 -0.0049754957 0.018390437 -198.01343 0 1592700 -198.01343 -198.01343 -0.00010528751 -9.12384e-05 -7.164782e-05 -0.00015297632 -198.01343 0 1592800 -198.01343 -198.01343 -3.5012178e-05 -0.0002829503 0.00028232546 -0.00010441169 -198.01343 0 1592900 -198.01343 -198.01343 -1.4873886e-05 -5.4145491e-05 -5.6980437e-05 6.6504268e-05 -198.01343 0 1592904 -198.01343 -198.01343 -5.4597412e-06 -2.3220087e-05 3.3040437e-05 -2.6199573e-05 -198.01343 0 Loop time of 60.9869 on 1 procs for 2409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.010418881 -198.013429307 -198.013429307 Force two-norm initial, final = 0.627767 3.09184e-07 Force max component initial, final = 0.591454 1.34696e-07 Final line search alpha, max atom move = 1 1.34696e-07 Iterations, force evaluations = 2409 4816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.985 | 54.985 | 54.985 | 0.0 | 90.16 Neigh | 2.6298 | 2.6298 | 2.6298 | 0.0 | 4.31 Comm | 0.9905 | 0.9905 | 0.9905 | 0.0 | 1.62 Output | 0.001173 | 0.001173 | 0.001173 | 0.0 | 0.00 Modify | 0.050008 | 0.050008 | 0.050008 | 0.0 | 0.08 Other | | 2.331 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 372 Dangerous builds = 294 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592904 -197.93154 -197.93154 28.896633 -39.808464 -26.202507 152.70087 -197.93154 0 1593000 -197.93475 -197.93475 4.3834083 14.083593 6.4795888 -7.4129568 -197.93475 0 1593100 -197.9348 -197.9348 -0.83649419 -0.21144015 -0.50109674 -1.7969457 -197.9348 0 1593200 -197.93481 -197.93481 -0.6940974 -1.3653153 0.57377173 -1.2907486 -197.93481 0 1593300 -197.93482 -197.93482 -0.043742051 0.053866261 -0.14554805 -0.039544361 -197.93482 0 1593400 -197.93482 -197.93482 -0.41336824 -0.74340801 -0.70419157 0.20749485 -197.93482 0 1593500 -197.93482 -197.93482 -0.096014905 -0.19274033 -0.18429511 0.088990721 -197.93482 0 1593600 -197.93482 -197.93482 -0.078735568 -0.15028181 -0.1603035 0.07437861 -197.93482 0 1593700 -197.93482 -197.93482 0.038540623 -0.026030301 -0.018601525 0.16025369 -197.93482 0 1593800 -197.93482 -197.93482 -0.099619623 -0.13379503 -0.12100313 -0.044060703 -197.93482 0 1593900 -197.93482 -197.93482 0.0019244422 0.0023239383 0.0034009732 4.8414907e-05 -197.93482 0 1593986 -197.93482 -197.93482 4.0079233e-05 -3.0290264e-05 0.00012427553 2.6252428e-05 -197.93482 0 Loop time of 28.8537 on 1 procs for 1082 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.931537104 -197.934822564 -197.934822564 Force two-norm initial, final = 0.662981 1.5844e-06 Force max component initial, final = 0.622475 5.06751e-07 Final line search alpha, max atom move = 0.5 2.53375e-07 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.897 | 24.897 | 24.897 | 0.0 | 86.29 Neigh | 2.4105 | 2.4105 | 2.4105 | 0.0 | 8.35 Comm | 0.40435 | 0.40435 | 0.40435 | 0.0 | 1.40 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.0023816 | 0.0023816 | 0.0023816 | 0.0 | 0.01 Other | | 1.139 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 324 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593986 -197.85324 -197.85324 26.975503 -50.169557 -21.683868 152.77993 -197.85324 0 1594000 -197.85585 -197.85585 -6.2318804 -5.103995 -5.3341864 -8.2574598 -197.85585 0 1594100 -197.85641 -197.85641 0.38997462 1.0458105 -0.50579217 0.62990556 -197.85641 0 1594200 -197.85645 -197.85645 -0.49744766 -3.0492263 3.3582433 -1.80136 -197.85645 0 1594300 -197.85646 -197.85646 -0.13876232 -0.17354273 -0.12674698 -0.11599725 -197.85646 0 1594400 -197.85646 -197.85646 0.04323388 0.076830937 0.069879877 -0.017009174 -197.85646 0 1594500 -197.85646 -197.85646 0.11205842 0.22161131 0.23456119 -0.11999722 -197.85646 0 1594600 -197.85646 -197.85646 0.13080465 0.27675201 0.27791558 -0.16225364 -197.85646 0 1594700 -197.85646 -197.85646 -0.002408386 -0.026471563 -0.027302963 0.046549368 -197.85646 0 1594800 -197.85646 -197.85646 0.00914241 0.0099956295 0.0090738505 0.0083577499 -197.85646 0 1594900 -197.85646 -197.85646 -0.004476798 -0.0040976362 -0.0040946435 -0.0052381143 -197.85646 0 1595000 -197.85646 -197.85646 -0.0013921696 -0.00017461609 -0.00022338394 -0.0037785087 -197.85646 0 1595100 -197.85646 -197.85646 -0.0017509692 -0.0025791548 -0.0013471294 -0.0013266234 -197.85646 0 1595193 -197.85646 -197.85646 -0.0010254324 -0.0013205588 0.00067761409 -0.0024333524 -197.85646 0 Loop time of 30.6663 on 1 procs for 1207 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.853241066 -197.856456412 -197.856456412 Force two-norm initial, final = 0.672379 1.18234e-05 Force max component initial, final = 0.62297 9.91969e-06 Final line search alpha, max atom move = 1 9.91969e-06 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.133 | 28.133 | 28.133 | 0.0 | 91.74 Neigh | 0.91783 | 0.91783 | 0.91783 | 0.0 | 2.99 Comm | 0.53022 | 0.53022 | 0.53022 | 0.0 | 1.73 Output | 0.00051117 | 0.00051117 | 0.00051117 | 0.0 | 0.00 Modify | 0.018922 | 0.018922 | 0.018922 | 0.0 | 0.06 Other | | 1.065 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 180 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595193 -197.77857 -197.77857 25.962256 -53.273225 -16.954796 148.11479 -197.77857 0 1595200 -197.78053 -197.78053 -5.6223621 -2.9081608 -2.9280961 -11.030829 -197.78053 0 1595300 -197.78133 -197.78133 -1.0863831 -4.6226268 2.8100851 -1.4466077 -197.78133 0 1595400 -197.78148 -197.78148 2.0429141 0.40494256 5.449066 0.27473362 -197.78148 0 1595500 -197.78151 -197.78151 -0.95803429 -1.451458 -1.5231982 0.10055326 -197.78151 0 1595600 -197.78151 -197.78151 -0.1453029 -0.3414086 -0.38389333 0.28939322 -197.78151 0 1595700 -197.78151 -197.78151 -0.11321768 -0.17761131 -0.1784223 0.016380574 -197.78151 0 1595800 -197.78151 -197.78151 -0.13044796 -0.24429253 -0.21752113 0.070469766 -197.78151 0 1595900 -197.78151 -197.78151 0.0090128669 0.0039649945 0.00086344068 0.022210165 -197.78151 0 1596000 -197.78151 -197.78151 -0.010980986 0.011175766 0.018160947 -0.062279671 -197.78151 0 1596100 -197.78151 -197.78151 0.049247758 0.070502747 0.054328177 0.022912349 -197.78151 0 1596200 -197.78151 -197.78151 0.076625643 0.063456317 0.061998064 0.10442255 -197.78151 0 1596300 -197.78151 -197.78151 -7.4580983e-05 0.00012389036 0.00016532384 -0.00051295715 -197.78151 0 1596400 -197.78151 -197.78151 -1.2691197e-05 -1.2385879e-05 -4.3942897e-06 -2.1293423e-05 -197.78151 0 1596500 -197.78151 -197.78151 3.8945886e-08 2.5824531e-08 -9.9645307e-08 1.9065843e-07 -197.78151 0 1596600 -197.78151 -197.78151 2.9526958e-08 2.7354165e-08 3.7264716e-08 2.3961993e-08 -197.78151 0 1596700 -197.78151 -197.78151 1.7568753e-09 1.5558924e-09 2.5702233e-09 1.1445102e-09 -197.78151 0 1596736 -197.78151 -197.78151 -4.9674661e-09 1.7380635e-10 -9.0778409e-09 -5.9983638e-09 -197.78151 0 Loop time of 39.881 on 1 procs for 1543 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.77857345 -197.781511482 -197.781511482 Force two-norm initial, final = 0.65586 4.59868e-11 Force max component initial, final = 0.604111 3.70333e-11 Final line search alpha, max atom move = 1 3.70333e-11 Iterations, force evaluations = 1543 3085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.329 | 35.329 | 35.329 | 0.0 | 88.59 Neigh | 2.1382 | 2.1382 | 2.1382 | 0.0 | 5.36 Comm | 0.73728 | 0.73728 | 0.73728 | 0.0 | 1.85 Output | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.00 Modify | 0.0032935 | 0.0032935 | 0.0032935 | 0.0 | 0.01 Other | | 1.673 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 329 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596736 -197.71013 -197.71013 24.244595 -51.985098 -12.246322 136.96521 -197.71013 0 1596800 -197.71249 -197.71249 6.6284565 5.0549177 3.6620533 11.168398 -197.71249 0 1596900 -197.71261 -197.71261 0.90528823 2.4670058 -0.93065278 1.1795117 -197.71261 0 1597000 -197.71261 -197.71261 -0.25027706 -0.2498544 -0.24706742 -0.25390935 -197.71261 0 1597100 -197.71261 -197.71261 0.061322197 0.067479976 0.061796451 0.054690163 -197.71261 0 1597200 -197.71261 -197.71261 0.024691621 0.052752747 0.049651626 -0.028329509 -197.71261 0 1597300 -197.71261 -197.71261 0.016656977 0.02403307 0.060266709 -0.034328847 -197.71261 0 1597400 -197.71261 -197.71261 0.011492375 -0.012770079 -0.0039966269 0.051243831 -197.71261 0 1597500 -197.71261 -197.71261 0.033591946 0.03630808 0.030096485 0.034371272 -197.71261 0 1597600 -197.71261 -197.71261 0.0069164474 0.0063297814 0.0071218025 0.0072977582 -197.71261 0 1597700 -197.71261 -197.71261 0.00054845001 0.0011908396 -0.0017743751 0.0022288855 -197.71261 0 1597800 -197.71261 -197.71261 -6.4594835e-06 0.00023333167 5.5133255e-05 -0.00030784338 -197.71261 0 1597900 -197.71261 -197.71261 -0.0001798186 -0.00013903531 -0.00016518354 -0.00023523696 -197.71261 0 1598000 -197.71261 -197.71261 -2.9089094e-08 1.1409697e-07 6.8537342e-08 -2.699016e-07 -197.71261 0 1598100 -197.71261 -197.71261 3.0566857e-09 -1.1238029e-08 1.3782833e-08 6.6252528e-09 -197.71261 0 1598200 -197.71261 -197.71261 1.8760042e-09 5.8124113e-09 -1.9594631e-09 1.7750644e-09 -197.71261 0 1598300 -197.71261 -197.71261 3.3632396e-10 3.8027885e-10 4.1579956e-10 2.1289348e-10 -197.71261 0 1598366 -197.71261 -197.71261 1.4844105e-10 2.9503956e-10 -5.3180596e-11 2.0346419e-10 -197.71261 0 Loop time of 40.6734 on 1 procs for 1630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.710128053 -197.712609509 -197.712609509 Force two-norm initial, final = 0.609027 1.58959e-12 Force max component initial, final = 0.558782 1.20431e-12 Final line search alpha, max atom move = 1 1.20431e-12 Iterations, force evaluations = 1630 3260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.484 | 37.484 | 37.484 | 0.0 | 92.16 Neigh | 0.81116 | 0.81116 | 0.81116 | 0.0 | 1.99 Comm | 0.59825 | 0.59825 | 0.59825 | 0.0 | 1.47 Output | 0.013029 | 0.013029 | 0.013029 | 0.0 | 0.03 Modify | 0.015639 | 0.015639 | 0.015639 | 0.0 | 0.04 Other | | 1.752 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 139 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 : 1598366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598366 -197.72352 -197.72352 -3.7622679 0.90919725 9.2810855 -21.477086 -197.72352 0 1598400 -197.72357 -197.72357 -0.45767528 1.6164843 -1.0997354 -1.8897747 -197.72357 0 1598500 -197.72358 -197.72358 -0.41019119 -0.3238339 -0.059951056 -0.84678863 -197.72358 0 1598600 -197.72358 -197.72358 0.043398983 -0.22670887 -0.091678042 0.44858386 -197.72358 0 1598700 -197.72358 -197.72358 0.051652485 0.072177541 -0.011757595 0.094537509 -197.72358 0 1598800 -197.72358 -197.72358 -0.01458244 -0.02143242 0.033196305 -0.055511206 -197.72358 0 1598900 -197.72358 -197.72358 -0.0031114733 -9.7227441e-05 0.000561676 -0.0097988685 -197.72358 0 1599000 -197.72358 -197.72358 -0.0025500672 0.0011604754 -0.0034736259 -0.0053370511 -197.72358 0 1599100 -197.72358 -197.72358 3.1547193e-05 0.00022576762 -0.00011441986 -1.6706185e-05 -197.72358 0 1599200 -197.72358 -197.72358 -6.99349e-05 -0.00027744235 -0.00025210898 0.00031974663 -197.72358 0 1599300 -197.72358 -197.72358 -2.0750714e-06 3.9566397e-06 -1.4681412e-05 4.4995583e-06 -197.72358 0 1599367 -197.72358 -197.72358 -3.3901811e-06 4.7982268e-06 -2.3909942e-05 8.9411722e-06 -197.72358 0 Loop time of 24.632 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.723521062 -197.723582776 -197.723582776 Force two-norm initial, final = 0.0969287 1.06347e-07 Force max component initial, final = 0.0876444 9.75648e-08 Final line search alpha, max atom move = 1 9.75648e-08 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.857 | 22.857 | 22.857 | 0.0 | 92.80 Neigh | 0.25127 | 0.25127 | 0.25127 | 0.0 | 1.02 Comm | 0.42884 | 0.42884 | 0.42884 | 0.0 | 1.74 Output | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.00 Modify | 0.0021358 | 0.0021358 | 0.0021358 | 0.0 | 0.01 Other | | 1.092 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 1599367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599367 -197.66143 -197.66143 21.521194 -47.998282 -8.801311 121.36317 -197.66143 0 1599400 -197.66312 -197.66312 -5.1344735 -1.7876288 -5.5771218 -8.0386697 -197.66312 0 1599500 -197.66329 -197.66329 -0.30455967 -1.6976829 1.0835825 -0.29957861 -197.66329 0 1599600 -197.66332 -197.66332 1.897275 2.5751554 1.782249 1.3344206 -197.66332 0 1599700 -197.66332 -197.66332 -0.27244637 -0.34440969 -0.28160522 -0.19132421 -197.66332 0 1599800 -197.66332 -197.66332 -0.2020301 -0.25468703 -0.25060534 -0.10079793 -197.66332 0 1599900 -197.66332 -197.66332 -0.03582259 -0.10539841 0.11945714 -0.1215265 -197.66332 0 1600000 -197.66332 -197.66332 -0.0018177429 -0.0036979125 -0.0017141652 -4.1151067e-05 -197.66332 0 1600100 -197.66332 -197.66332 -1.2806415e-05 -1.1522113e-05 6.9525283e-06 -3.384966e-05 -197.66332 0 1600200 -197.66332 -197.66332 -1.9581624e-08 -4.9377874e-07 -7.0538036e-07 1.1404142e-06 -197.66332 0 1600300 -197.66332 -197.66332 -2.0864694e-08 -1.8813758e-08 -1.5306487e-08 -2.8473836e-08 -197.66332 0 1600343 -197.66332 -197.66332 1.0001031e-08 2.6668883e-09 5.8857602e-09 2.1450445e-08 -197.66332 0 Loop time of 25.518 on 1 procs for 976 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.661428018 -197.663319743 -197.663319743 Force two-norm initial, final = 0.541719 9.21254e-11 Force max component initial, final = 0.495242 8.75189e-11 Final line search alpha, max atom move = 1 8.75189e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.503 | 22.503 | 22.503 | 0.0 | 88.18 Neigh | 1.5763 | 1.5763 | 1.5763 | 0.0 | 6.18 Comm | 0.4132 | 0.4132 | 0.4132 | 0.0 | 1.62 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.014307 | 0.014307 | 0.014307 | 0.0 | 0.06 Other | | 1.011 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 234 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600343 -197.61121 -197.61121 17.714793 -42.002455 -7.2895808 102.43641 -197.61121 0 1600400 -197.61246 -197.61246 1.1886587 3.7021002 -0.47377595 0.33765169 -197.61246 0 1600500 -197.61251 -197.61251 -2.5812942 -0.39796745 -2.1492314 -5.1966836 -197.61251 0 1600600 -197.61254 -197.61254 -2.3454601 -2.3760017 -2.1868707 -2.473508 -197.61254 0 1600700 -197.61254 -197.61254 0.34695668 0.74540528 0.028526673 0.26693807 -197.61254 0 1600800 -197.61254 -197.61254 -0.10536049 -0.16527665 -0.11436563 -0.036439195 -197.61254 0 1600900 -197.61254 -197.61254 0.04229041 -0.081098336 -0.031124686 0.23909425 -197.61254 0 1601000 -197.61254 -197.61254 0.0024151829 -0.00062343605 0.0019188613 0.0059501234 -197.61254 0 1601100 -197.61254 -197.61254 0.00075595503 0.00092735059 -0.0022797898 0.0036203043 -197.61254 0 1601200 -197.61254 -197.61254 0.00015055773 0.00033174643 -5.175624e-05 0.00017168301 -197.61254 0 1601300 -197.61254 -197.61254 9.2567504e-06 1.8586231e-05 8.0944331e-06 1.0895873e-06 -197.61254 0 1601342 -197.61254 -197.61254 -9.0122719e-06 -1.0373684e-05 -1.2875661e-05 -3.7874698e-06 -197.61254 0 Loop time of 25.9205 on 1 procs for 999 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.611209795 -197.612542869 -197.612542869 Force two-norm initial, final = 0.45947 6.94392e-08 Force max component initial, final = 0.418106 5.25608e-08 Final line search alpha, max atom move = 1 5.25608e-08 Iterations, force evaluations = 999 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.685 | 22.685 | 22.685 | 0.0 | 87.52 Neigh | 1.7017 | 1.7017 | 1.7017 | 0.0 | 6.57 Comm | 0.48811 | 0.48811 | 0.48811 | 0.0 | 1.88 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.00 Modify | 0.0021622 | 0.0021622 | 0.0021622 | 0.0 | 0.01 Other | | 1.043 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 238 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601342 -197.57165 -197.57165 13.906954 -34.91096 -4.1378423 80.769665 -197.57165 0 1601400 -197.57244 -197.57244 -1.7907935 -1.3870983 -4.3379491 0.35266697 -197.57244 0 1601500 -197.57247 -197.57247 -0.050680732 -0.74130619 0.14621233 0.44305167 -197.57247 0 1601600 -197.57248 -197.57248 -0.38090819 -0.43935213 -0.41815949 -0.28521296 -197.57248 0 1601700 -197.57248 -197.57248 -0.27408553 -0.53797511 -0.39334336 0.1090619 -197.57248 0 1601800 -197.57248 -197.57248 -0.18723123 -0.23837148 -0.15678797 -0.16653424 -197.57248 0 1601900 -197.57248 -197.57248 0.016389627 1.3937647e-05 0.046076911 0.0030780322 -197.57248 0 1602000 -197.57248 -197.57248 -0.013547078 0.0039536337 -0.010716262 -0.033878607 -197.57248 0 1602100 -197.57248 -197.57248 -0.0025635993 -0.0035327919 -0.0064788216 0.0023208158 -197.57248 0 1602200 -197.57248 -197.57248 0.00036812335 0.0037717121 0.0019049677 -0.0045723098 -197.57248 0 1602300 -197.57248 -197.57248 -0.0018296489 -0.0014478251 -0.0014821583 -0.0025589632 -197.57248 0 1602400 -197.57248 -197.57248 0.00040001094 0.00035775186 0.00020611973 0.00063616123 -197.57248 0 1602500 -197.57248 -197.57248 0.00043959572 0.00019764841 0.00081313895 0.00030799979 -197.57248 0 1602600 -197.57248 -197.57248 0.00062458948 0.0026371689 -0.0011064003 0.00034299983 -197.57248 0 1602700 -197.57248 -197.57248 -0.00019348281 0.00020768954 -0.0006202831 -0.00016785486 -197.57248 0 1602760 -197.57248 -197.57248 0.0034981738 0.0034855859 0.0040987324 0.002910203 -197.57248 0 Loop time of 35.8185 on 1 procs for 1418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.571653628 -197.572481089 -197.572481089 Force two-norm initial, final = 0.364763 2.49976e-05 Force max component initial, final = 0.329736 1.67346e-05 Final line search alpha, max atom move = 1 1.67346e-05 Iterations, force evaluations = 1418 2836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.477 | 32.477 | 32.477 | 0.0 | 90.67 Neigh | 1.2392 | 1.2392 | 1.2392 | 0.0 | 3.46 Comm | 0.61705 | 0.61705 | 0.61705 | 0.0 | 1.72 Output | 0.00057817 | 0.00057817 | 0.00057817 | 0.0 | 0.00 Modify | 0.0030069 | 0.0030069 | 0.0030069 | 0.0 | 0.01 Other | | 1.482 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 190 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1602760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602760 -197.54366 -197.54366 11.19575 -23.095655 -1.6628742 58.345778 -197.54366 0 1602800 -197.54404 -197.54404 -0.91794578 -4.3808397 0.34301381 1.2839885 -197.54404 0 1602900 -197.54407 -197.54407 0.02481355 1.3996086 1.9330635 -3.2582315 -197.54407 0 1603000 -197.54408 -197.54408 -0.066933712 0.0086490685 -0.087686697 -0.12176351 -197.54408 0 1603100 -197.54408 -197.54408 0.024269446 0.050565551 0.046689383 -0.024446594 -197.54408 0 1603200 -197.54408 -197.54408 -0.041303109 -0.077110168 -0.049135807 0.0023366471 -197.54408 0 1603300 -197.54408 -197.54408 -0.0056989201 0.01020064 -0.0071259899 -0.02017141 -197.54408 0 1603400 -197.54408 -197.54408 -0.00023392135 -0.0010087513 0.0022827028 -0.0019757155 -197.54408 0 1603500 -197.54408 -197.54408 -0.00017326318 -0.00076877287 -0.00051272653 0.00076170986 -197.54408 0 1603600 -197.54408 -197.54408 -0.00014029584 -0.00014751879 -0.0001529552 -0.00012041355 -197.54408 0 1603700 -197.54408 -197.54408 -3.5132428e-06 2.7765419e-06 -5.6567283e-06 -7.659542e-06 -197.54408 0 1603800 -197.54408 -197.54408 5.0062456e-07 1.4526104e-06 7.658984e-07 -7.1663507e-07 -197.54408 0 1603816 -197.54408 -197.54408 3.1268431e-09 1.8397853e-09 6.6758566e-09 8.6488735e-10 -197.54408 0 Loop time of 27.3464 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.543658863 -197.544084013 -197.544084013 Force two-norm initial, final = 0.259984 4.0789e-10 Force max component initial, final = 0.238231 1.21756e-10 Final line search alpha, max atom move = 1 1.21756e-10 Iterations, force evaluations = 1056 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.423 | 24.423 | 24.423 | 0.0 | 89.31 Neigh | 1.367 | 1.367 | 1.367 | 0.0 | 5.00 Comm | 0.43447 | 0.43447 | 0.43447 | 0.0 | 1.59 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.0023015 | 0.0023015 | 0.0023015 | 0.0 | 0.01 Other | | 1.119 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 228 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603816 -197.52765 -197.52765 6.3226364 -13.136799 -1.4480457 33.552754 -197.52765 0 1603900 -197.52779 -197.52779 -0.18217739 0.36477679 1.3205225 -2.2318315 -197.52779 0 1604000 -197.52779 -197.52779 0.20145443 0.25899079 0.638788 -0.29341549 -197.52779 0 1604100 -197.52779 -197.52779 -0.40983096 -0.42064362 -0.53745073 -0.27139852 -197.52779 0 1604200 -197.52779 -197.52779 -0.13262002 0.020426157 -0.10279737 -0.31548885 -197.52779 0 1604300 -197.52779 -197.52779 0.044934834 0.052816321 0.034356425 0.047631755 -197.52779 0 1604400 -197.52779 -197.52779 -0.027737553 -0.040207844 -0.046532381 0.0035275668 -197.52779 0 1604500 -197.52779 -197.52779 0.00090238918 0.0008205436 0.0010003806 0.00088624335 -197.52779 0 1604533 -197.52779 -197.52779 -2.8902553e-05 -0.00070819926 -0.00056702793 0.0011885195 -197.52779 0 Loop time of 18.2683 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 = -197.527647377 -197.52779191 -197.52779191 Force two-norm initial, final = 0.149418 6.56749e-06 Force max component initial, final = 0.137016 4.8533e-06 Final line search alpha, max atom move = 1 4.8533e-06 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.665 | 16.665 | 16.665 | 0.0 | 91.23 Neigh | 0.46945 | 0.46945 | 0.46945 | 0.0 | 2.57 Comm | 0.28879 | 0.28879 | 0.28879 | 0.0 | 1.58 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.01 Other | | 0.8429 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 78 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604533 -197.52386 -197.52386 -0.64454871 -6.2790452 -1.7491654 6.0945646 -197.52386 0 1604600 -197.52387 -197.52387 0.090591949 0.2842979 0.089997781 -0.10251983 -197.52387 0 1604700 -197.52387 -197.52387 0.10469457 0.012960298 0.043374972 0.25774845 -197.52387 0 1604800 -197.52387 -197.52387 0.21219505 0.10296827 0.1180771 0.41553979 -197.52387 0 1604900 -197.52387 -197.52387 -0.58985506 -0.71441479 -0.58941425 -0.46573614 -197.52387 0 1605000 -197.52387 -197.52387 0.007002674 0.0019092607 0.006885873 0.012212888 -197.52387 0 1605100 -197.52387 -197.52387 -0.041741482 -0.0060832546 -0.060552485 -0.058588706 -197.52387 0 1605200 -197.52387 -197.52387 -0.00044908664 -0.00015317711 -0.0003474358 -0.00084664702 -197.52387 0 1605239 -197.52387 -197.52387 -2.0382447e-07 -5.6638868e-07 1.5643362e-07 -2.0151835e-07 -197.52387 0 Loop time of 17.5644 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.52385642 -197.523870696 -197.523870696 Force two-norm initial, final = 0.0372841 2.49615e-07 Force max component initial, final = 0.025643 5.25388e-08 Final line search alpha, max atom move = 0.5 2.62694e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.647 | 16.647 | 16.647 | 0.0 | 94.78 Neigh | 0.073555 | 0.073555 | 0.073555 | 0.0 | 0.42 Comm | 0.222 | 0.222 | 0.222 | 0.0 | 1.26 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.00 Modify | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 0.01 Other | | 0.6199 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605239 -197.53234 -197.53234 -2.5271025 8.4531037 0.20520309 -16.239614 -197.53234 0 1605300 -197.53238 -197.53238 -0.57570117 -0.12472723 -0.37393202 -1.2284442 -197.53238 0 1605400 -197.53238 -197.53238 0.58847477 0.24970106 0.45536272 1.0603605 -197.53238 0 1605500 -197.53238 -197.53238 -0.48432284 -0.68190796 -0.62998815 -0.14107241 -197.53238 0 1605600 -197.53238 -197.53238 -0.057046426 -0.052261316 0.1029389 -0.22181686 -197.53238 0 1605700 -197.53238 -197.53238 0.036409375 0.030140896 0.072594524 0.0064927049 -197.53238 0 1605800 -197.53238 -197.53238 -0.038476595 -0.010737458 -0.028505589 -0.076186738 -197.53238 0 1605900 -197.53238 -197.53238 0.0014049695 -0.016626324 -0.0061597763 0.027001009 -197.53238 0 1606000 -197.53238 -197.53238 -4.1903257e-06 -0.00055533447 0.00043211225 0.00011065125 -197.53238 0 1606100 -197.53238 -197.53238 9.4932375e-08 1.5736716e-06 -1.9218271e-06 6.3295268e-07 -197.53238 0 1606200 -197.53238 -197.53238 -9.7426703e-10 -4.1462479e-09 -7.4718658e-10 1.9706334e-09 -197.53238 0 1606237 -197.53238 -197.53238 2.8573391e-09 1.6883447e-08 5.8577884e-09 -1.4169218e-08 -197.53238 0 Loop time of 24.5738 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.532344957 -197.532384933 -197.532384933 Force two-norm initial, final = 0.0759819 9.60937e-11 Force max component initial, final = 0.0663208 6.89456e-11 Final line search alpha, max atom move = 1 6.89456e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.994 | 22.994 | 22.994 | 0.0 | 93.57 Neigh | 0.34706 | 0.34706 | 0.34706 | 0.0 | 1.41 Comm | 0.3599 | 0.3599 | 0.3599 | 0.0 | 1.46 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.022589 | 0.022589 | 0.022589 | 0.0 | 0.09 Other | | 0.8501 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1606237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606237 -197.55295 -197.55295 -7.5707217 16.452642 3.1534159 -42.318223 -197.55295 0 1606300 -197.55315 -197.55315 0.44023225 -0.54444486 -1.0029476 2.8680892 -197.55315 0 1606400 -197.55316 -197.55316 1.2213898 0.17133 0.12455139 3.3682879 -197.55316 0 1606500 -197.55317 -197.55317 0.37755207 -0.032385233 0.089153904 1.0758875 -197.55317 0 1606600 -197.55317 -197.55317 0.055199837 0.24403274 0.24470595 -0.32313918 -197.55317 0 1606700 -197.55317 -197.55317 0.0081830789 0.083207778 0.15224682 -0.21090536 -197.55317 0 1606800 -197.55317 -197.55317 -0.025734118 -0.021984767 -0.016832467 -0.038385119 -197.55317 0 1606900 -197.55317 -197.55317 -0.019731649 0.0075957868 -0.020617959 -0.046172775 -197.55317 0 1607000 -197.55317 -197.55317 -0.0050995434 0.00064918824 -0.010728629 -0.0052191893 -197.55317 0 1607100 -197.55317 -197.55317 -1.5159862e-06 5.8116415e-06 3.3957239e-06 -1.3755324e-05 -197.55317 0 1607200 -197.55317 -197.55317 -3.6296988e-08 3.2202329e-08 -1.7889387e-08 -1.2320391e-07 -197.55317 0 1607300 -197.55317 -197.55317 -2.1735463e-08 -1.5048793e-08 -6.5385245e-08 1.522765e-08 -197.55317 0 1607400 -197.55317 -197.55317 3.6986995e-09 1.0714246e-08 -6.9164301e-09 7.2982825e-09 -197.55317 0 1607491 -197.55317 -197.55317 -5.7833314e-10 -6.3452785e-10 -6.1288199e-10 -4.8758958e-10 -197.55317 0 Loop time of 27.1837 on 1 procs for 1254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.552946253 -197.553173928 -197.553173928 Force two-norm initial, final = 0.188463 9.91536e-12 Force max component initial, final = 0.172818 2.68949e-12 Final line search alpha, max atom move = 1 2.68949e-12 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.585 | 23.585 | 23.585 | 0.0 | 86.76 Neigh | 1.8668 | 1.8668 | 1.8668 | 0.0 | 6.87 Comm | 0.55932 | 0.55932 | 0.55932 | 0.0 | 2.06 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.00 Modify | 0.0026517 | 0.0026517 | 0.0026517 | 0.0 | 0.01 Other | | 1.17 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 313 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607491 -197.58528 -197.58528 -10.344863 27.27255 4.6481383 -62.955276 -197.58528 0 1607500 -197.58564 -197.58564 -9.045863 -10.352746 -7.087912 -9.6969307 -197.58564 0 1607600 -197.58578 -197.58578 0.62712935 -2.8867798 1.5694235 3.1987444 -197.58578 0 1607700 -197.5858 -197.5858 2.5988104 1.3418038 2.2237284 4.2308992 -197.5858 0 1607800 -197.58581 -197.58581 -0.8441795 -0.28291882 -1.5692111 -0.68040862 -197.58581 0 1607900 -197.58581 -197.58581 0.31850797 0.34811289 0.53308498 0.074326047 -197.58581 0 1608000 -197.58581 -197.58581 0.010455308 0.0069254668 -0.014759611 0.039200066 -197.58581 0 1608100 -197.58581 -197.58581 0.014346925 -0.011727916 0.012920622 0.04184807 -197.58581 0 1608200 -197.58581 -197.58581 0.00071270282 -0.016672569 0.0089453082 0.0098653693 -197.58581 0 1608300 -197.58581 -197.58581 -0.0025177133 -0.0025213357 -0.00043731849 -0.0045944858 -197.58581 0 1608400 -197.58581 -197.58581 -0.00014277722 -0.00018817938 -0.00012581469 -0.0001143376 -197.58581 0 1608500 -197.58581 -197.58581 -1.1547441e-08 -1.3900491e-07 1.107906e-07 -6.4280092e-09 -197.58581 0 1608567 -197.58581 -197.58581 -1.5632276e-08 1.2235845e-07 3.7920911e-07 -5.4846439e-07 -197.58581 0 Loop time of 22.6876 on 1 procs for 1076 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.585279506 -197.585812149 -197.585812149 Force two-norm initial, final = 0.284908 2.80289e-09 Force max component initial, final = 0.257071 2.23976e-09 Final line search alpha, max atom move = 1 2.23976e-09 Iterations, force evaluations = 1076 2151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.971 | 19.971 | 19.971 | 0.0 | 88.03 Neigh | 1.5861 | 1.5861 | 1.5861 | 0.0 | 6.99 Comm | 0.3594 | 0.3594 | 0.3594 | 0.0 | 1.58 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.00 Modify | 0.010462 | 0.010462 | 0.010462 | 0.0 | 0.05 Other | | 0.7599 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 236 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608567 -197.62875 -197.62875 -15.379982 33.778836 5.8040955 -85.722878 -197.62875 0 1608600 -197.62962 -197.62962 -3.6241212 0.96117184 -10.017266 -1.8162691 -197.62962 0 1608700 -197.6297 -197.6297 2.3295057 1.057615 2.6634384 3.2674639 -197.6297 0 1608800 -197.62972 -197.62972 0.70597551 0.51218526 0.19400188 1.4117394 -197.62972 0 1608900 -197.62972 -197.62972 0.061245078 -0.36345904 0.30520088 0.2419934 -197.62972 0 1609000 -197.62972 -197.62972 0.051743569 -0.13188641 0.11211183 0.17500528 -197.62972 0 1609100 -197.62972 -197.62972 -0.0083913995 -0.017000967 -0.012392067 0.0042188361 -197.62972 0 1609200 -197.62972 -197.62972 -0.018909886 -0.046292084 -0.019981341 0.0095437665 -197.62972 0 1609300 -197.62972 -197.62972 -0.0020559469 -0.0089291568 0.005732438 -0.0029711219 -197.62972 0 1609400 -197.62972 -197.62972 0.0002786773 -0.00068400962 0.00037150087 0.0011485407 -197.62972 0 1609500 -197.62972 -197.62972 1.956163e-05 3.0594029e-05 -8.4977091e-05 0.00011306795 -197.62972 0 1609519 -197.62972 -197.62972 0.00012215217 0.00014800635 -2.2596619e-05 0.00024104678 -197.62972 0 Loop time of 20.3255 on 1 procs for 952 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.628751425 -197.629723478 -197.629723478 Force two-norm initial, final = 0.382398 1.18419e-06 Force max component initial, final = 0.349996 9.8426e-07 Final line search alpha, max atom move = 1 9.8426e-07 Iterations, force evaluations = 952 1903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.031 | 18.031 | 18.031 | 0.0 | 88.71 Neigh | 1.2795 | 1.2795 | 1.2795 | 0.0 | 6.29 Comm | 0.29985 | 0.29985 | 0.29985 | 0.0 | 1.48 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0020518 | 0.0020518 | 0.0020518 | 0.0 | 0.01 Other | | 0.7125 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 258 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609519 -197.68249 -197.68249 -18.48526 42.004505 7.2748482 -104.73513 -197.68249 0 1609600 -197.6839 -197.6839 0.98461265 6.1779595 -5.1061478 1.8820262 -197.6839 0 1609700 -197.68396 -197.68396 1.497661 1.6748764 1.3099662 1.5081403 -197.68396 0 1609800 -197.68397 -197.68397 -0.073854339 -0.18679472 -0.2235175 0.1887492 -197.68397 0 1609900 -197.68397 -197.68397 -0.10649331 -0.25242112 -0.27978295 0.21272415 -197.68397 0 1610000 -197.68397 -197.68397 -0.099073568 -0.018727796 -0.15558092 -0.12291199 -197.68397 0 1610100 -197.68397 -197.68397 0.038046248 0.1946207 0.10258116 -0.18306312 -197.68397 0 1610200 -197.68397 -197.68397 -0.017612026 -0.020357181 -0.031578477 -0.00090042013 -197.68397 0 1610300 -197.68397 -197.68397 0.0019975172 0.0057869077 0.0016638122 -0.0014581683 -197.68397 0 1610400 -197.68397 -197.68397 0.0050384382 0.0085479838 0.0029382894 0.0036290414 -197.68397 0 1610500 -197.68397 -197.68397 -0.0023676124 -0.0037967541 -0.0013270764 -0.0019790067 -197.68397 0 1610600 -197.68397 -197.68397 -0.00045032778 -0.0010774239 -0.0010066091 0.00073304966 -197.68397 0 1610617 -197.68397 -197.68397 0.00017779321 3.9392872e-05 -0.0001216514 0.00061563815 -197.68397 0 Loop time of 22.6827 on 1 procs for 1098 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.682493573 -197.683971545 -197.683971545 Force two-norm initial, final = 0.468291 3.60033e-06 Force max component initial, final = 0.427545 2.51346e-06 Final line search alpha, max atom move = 1 2.51346e-06 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.322 | 20.322 | 20.322 | 0.0 | 89.59 Neigh | 1.0981 | 1.0981 | 1.0981 | 0.0 | 4.84 Comm | 0.45417 | 0.45417 | 0.45417 | 0.0 | 2.00 Output | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.00 Modify | 0.014645 | 0.014645 | 0.014645 | 0.0 | 0.06 Other | | 0.7928 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 182 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 : 1610617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610617 -197.74522 -197.74522 -21.3042 47.182374 9.2862291 -120.3812 -197.74522 0 1610700 -197.74711 -197.74711 0.19589487 -2.516016 2.5074828 0.59621782 -197.74711 0 1610800 -197.7472 -197.7472 2.9237427 4.7077555 3.5404383 0.52303416 -197.7472 0 1610900 -197.74722 -197.74722 0.21019481 0.40964744 0.23296699 -0.012030009 -197.74722 0 1611000 -197.74722 -197.74722 0.05181087 0.064600831 0.058793245 0.032038534 -197.74722 0 1611100 -197.74722 -197.74722 -0.107093 0.10518377 0.09310209 -0.51956487 -197.74722 0 1611200 -197.74722 -197.74722 0.05470849 0.069566802 0.12544028 -0.030881613 -197.74722 0 1611300 -197.74722 -197.74722 0.013350998 -0.015929316 -0.012965248 0.068947557 -197.74722 0 1611400 -197.74722 -197.74722 0.0098374098 0.04421795 -0.0014641004 -0.01324162 -197.74722 0 1611500 -197.74722 -197.74722 0.0016031972 -0.0010709777 -0.00079832747 0.0066788968 -197.74722 0 1611600 -197.74722 -197.74722 0.00015471547 0.00056286452 4.3559004e-05 -0.00014227711 -197.74722 0 1611700 -197.74722 -197.74722 8.3343191e-06 -2.676429e-05 -5.6138009e-05 0.00010790526 -197.74722 0 1611800 -197.74722 -197.74722 5.8686821e-09 -6.6518268e-08 7.4817714e-08 9.3066003e-09 -197.74722 0 1611900 -197.74722 -197.74722 1.1757617e-10 1.1624992e-09 1.4414329e-09 -2.2512035e-09 -197.74722 0 1611968 -197.74722 -197.74722 -3.057352e-10 -2.7088182e-09 -2.1057971e-09 3.8974097e-09 -197.74722 0 Loop time of 28.076 on 1 procs for 1351 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.745220009 -197.747222081 -197.747222081 Force two-norm initial, final = 0.536866 2.19464e-11 Force max component initial, final = 0.49131 1.5909e-11 Final line search alpha, max atom move = 1 1.5909e-11 Iterations, force evaluations = 1351 2702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.254 | 25.254 | 25.254 | 0.0 | 89.95 Neigh | 1.1957 | 1.1957 | 1.1957 | 0.0 | 4.26 Comm | 0.34695 | 0.34695 | 0.34695 | 0.0 | 1.24 Output | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.00 Modify | 0.0029063 | 0.0029063 | 0.0029063 | 0.0 | 0.01 Other | | 1.276 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 237 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611968 -197.8152 -197.8152 -23.959131 48.714877 11.56389 -132.15616 -197.8152 0 1612000 -197.8174 -197.8174 0.54272861 4.4862655 1.4396375 -4.2977171 -197.8174 0 1612100 -197.81764 -197.81764 2.6884317 1.5858549 5.1165628 1.3628774 -197.81764 0 1612200 -197.81767 -197.81767 -0.0051930919 1.8408455 1.3693608 -3.2257855 -197.81767 0 1612300 -197.81767 -197.81767 -0.018925306 -0.047792333 0.15210767 -0.16109125 -197.81767 0 1612400 -197.81768 -197.81768 0.42027415 0.55193636 0.55169118 0.15719492 -197.81768 0 1612500 -197.81768 -197.81768 0.17516901 0.32424416 0.29435382 -0.093090953 -197.81768 0 1612600 -197.81768 -197.81768 0.048381595 0.14276855 0.13719279 -0.13481655 -197.81768 0 1612700 -197.81768 -197.81768 -0.15082154 -0.25932825 -0.25354304 0.060406667 -197.81768 0 1612800 -197.81768 -197.81768 -0.060984395 -0.083899516 -0.08253055 -0.016523118 -197.81768 0 1612900 -197.81768 -197.81768 0.057725873 0.04029314 0.14753931 -0.014654824 -197.81768 0 1613000 -197.81768 -197.81768 -0.014481455 -0.008536485 0.0036471613 -0.038555041 -197.81768 0 1613079 -197.81768 -197.81768 0.0013744159 0.0039214434 -0.0012109228 0.0014127272 -197.81768 0 Loop time of 23.2075 on 1 procs for 1111 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.815195831 -197.817676415 -197.817676415 Force two-norm initial, final = 0.585407 1.77248e-05 Force max component initial, final = 0.539237 1.59924e-05 Final line search alpha, max atom move = 1 1.59924e-05 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.816 | 20.816 | 20.816 | 0.0 | 89.70 Neigh | 1.2051 | 1.2051 | 1.2051 | 0.0 | 5.19 Comm | 0.3502 | 0.3502 | 0.3502 | 0.0 | 1.51 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.00 Modify | 0.01459 | 0.01459 | 0.01459 | 0.0 | 0.06 Other | | 0.8206 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 198 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613079 -197.89014 -197.89014 -24.772747 48.12594 15.277646 -137.72183 -197.89014 0 1613100 -197.89244 -197.89244 9.9546703 9.833133 11.424274 8.6066037 -197.89244 0 1613200 -197.8929 -197.8929 1.9678884 11.663163 -4.5693741 -1.190124 -197.8929 0 1613300 -197.89297 -197.89297 -0.090399864 -0.9609938 -0.13811668 0.82791089 -197.89297 0 1613400 -197.89297 -197.89297 -0.32323029 -0.4569438 -0.92679403 0.41404697 -197.89297 0 1613500 -197.89297 -197.89297 0.6238567 0.45230934 0.70864288 0.71061788 -197.89297 0 1613600 -197.89297 -197.89297 -0.11122714 -0.1159706 -0.12285354 -0.094857286 -197.89297 0 1613700 -197.89297 -197.89297 0.11685621 0.18358394 0.18482457 -0.017839897 -197.89297 0 1613800 -197.89297 -197.89297 -0.031298101 -0.063147825 -0.048371205 0.017624728 -197.89297 0 1613900 -197.89297 -197.89297 -0.0020149618 0.0026314916 -0.00031264825 -0.0083637287 -197.89297 0 1614000 -197.89297 -197.89297 -0.00052335859 0.0086953051 -0.0089622441 -0.0013031368 -197.89297 0 1614100 -197.89297 -197.89297 0.0010506184 0.00047447047 0.00099662647 0.0016807583 -197.89297 0 1614200 -197.89297 -197.89297 0.00040392197 7.2608455e-05 0.00072183042 0.00041732704 -197.89297 0 1614300 -197.89297 -197.89297 5.2615431e-08 1.6268493e-08 -2.904927e-08 1.7062707e-07 -197.89297 0 1614400 -197.89297 -197.89297 -1.6631033e-08 5.835994e-09 -5.567102e-09 -5.0161991e-08 -197.89297 0 1614500 -197.89297 -197.89297 9.1819359e-11 -4.2308078e-10 6.0131486e-10 9.7223997e-11 -197.89297 0 1614561 -197.89297 -197.89297 -6.942022e-11 6.7969226e-10 -7.8221386e-10 -1.0573907e-10 -197.89297 0 Loop time of 30.8724 on 1 procs for 1482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.89014297 -197.892973196 -197.892973196 Force two-norm initial, final = 0.607887 4.57121e-12 Force max component initial, final = 0.561797 3.19013e-12 Final line search alpha, max atom move = 1 3.19013e-12 Iterations, force evaluations = 1482 2963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.99 | 27.99 | 27.99 | 0.0 | 90.66 Neigh | 1.3148 | 1.3148 | 1.3148 | 0.0 | 4.26 Comm | 0.50674 | 0.50674 | 0.50674 | 0.0 | 1.64 Output | 0.00069356 | 0.00069356 | 0.00069356 | 0.0 | 0.00 Modify | 0.0032544 | 0.0032544 | 0.0032544 | 0.0 | 0.01 Other | | 1.057 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 259 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614561 -197.96717 -197.96717 -25.106563 44.121873 20.807475 -140.24904 -197.96717 0 1614600 -197.96981 -197.96981 -3.9161084 -2.369872 -10.768756 1.3903025 -197.96981 0 1614700 -197.97009 -197.97009 2.4527269 1.6216977 5.1541851 0.5822979 -197.97009 0 1614800 -197.97016 -197.97016 0.99222841 0.54273116 1.0430617 1.3908923 -197.97016 0 1614900 -197.97016 -197.97016 0.073063136 0.081836268 0.44287235 -0.3055192 -197.97016 0 1615000 -197.97016 -197.97016 0.12147018 0.21951537 0.27003386 -0.12513869 -197.97016 0 1615100 -197.97016 -197.97016 0.086979153 0.20654918 0.21243019 -0.15804191 -197.97016 0 1615200 -197.97016 -197.97016 -0.012153921 0.02039786 0.016168239 -0.073027861 -197.97016 0 1615300 -197.97016 -197.97016 0.019894294 -0.039637309 -0.064554085 0.16387428 -197.97016 0 1615400 -197.97016 -197.97016 0.00092676313 -0.0030197316 -0.016093536 0.021893557 -197.97016 0 1615500 -197.97016 -197.97016 0.058956358 0.062329285 0.1681279 -0.053588116 -197.97016 0 1615600 -197.97016 -197.97016 -0.0047528619 -0.0090960068 -0.00086638603 -0.004296193 -197.97016 0 1615700 -197.97016 -197.97016 -0.0045728976 -0.0054458626 -0.0050674063 -0.0032054239 -197.97016 0 1615800 -197.97016 -197.97016 -0.0010558634 -0.00037073495 -0.0019327089 -0.00086414644 -197.97016 0 1615900 -197.97016 -197.97016 -0.0038514987 -0.0027270058 -0.0040021023 -0.0048253881 -197.97016 0 1615979 -197.97016 -197.97016 0.0034027704 0.0034011468 0.0034546849 0.0033524795 -197.97016 0 Loop time of 29.2874 on 1 procs for 1418 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.967165534 -197.970164428 -197.970164428 Force two-norm initial, final = 0.615359 2.43122e-05 Force max component initial, final = 0.571955 1.4085e-05 Final line search alpha, max atom move = 1 1.4085e-05 Iterations, force evaluations = 1418 2836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.484 | 26.484 | 26.484 | 0.0 | 90.43 Neigh | 1.0036 | 1.0036 | 1.0036 | 0.0 | 3.43 Comm | 0.57036 | 0.57036 | 0.57036 | 0.0 | 1.95 Output | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.00 Modify | 0.0030198 | 0.0030198 | 0.0030198 | 0.0 | 0.01 Other | | 1.226 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 212 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615979 -198.04295 -198.04295 -23.14084 36.456679 26.289116 -132.16832 -198.04295 0 1616000 -198.04537 -198.04537 10.393279 -7.7328142 31.512454 7.4001963 -198.04537 0 1616100 -198.04577 -198.04577 3.3607145 2.3629749 4.5617255 3.157443 -198.04577 0 1616200 -198.04581 -198.04581 -0.17723541 -0.62134838 0.73952813 -0.64988597 -198.04581 0 1616300 -198.04581 -198.04581 0.79935836 1.227861 0.29287127 0.87734285 -198.04581 0 1616400 -198.04581 -198.04581 0.10831321 0.19585497 0.14364552 -0.014560857 -198.04581 0 1616500 -198.04581 -198.04581 0.064525278 0.10595607 0.13278861 -0.045168853 -198.04581 0 1616600 -198.04581 -198.04581 -0.08764181 -0.200581 0.16118213 -0.22352656 -198.04581 0 1616700 -198.04581 -198.04581 -0.058135949 -0.040112399 -0.022148129 -0.11214732 -198.04581 0 1616800 -198.04581 -198.04581 0.09223456 0.10840143 0.12210633 0.046195924 -198.04581 0 1616900 -198.04581 -198.04581 -0.043094149 -0.097038258 -0.06802416 0.03577997 -198.04581 0 1617000 -198.04581 -198.04581 0.002167543 0.0054422238 0.0057572371 -0.0046968321 -198.04581 0 1617100 -198.04581 -198.04581 -0.013364137 -0.018212942 -0.022692064 0.00081259529 -198.04581 0 1617200 -198.04581 -198.04581 0.032452766 0.041271447 0.041745702 0.014341147 -198.04581 0 1617300 -198.04581 -198.04581 0.0011939768 5.7910632e-05 -0.00014482413 0.0036688439 -198.04581 0 1617400 -198.04581 -198.04581 0.00044260948 0.00085944175 0.0009027891 -0.00043440241 -198.04581 0 1617500 -198.04581 -198.04581 -2.2644129e-05 -0.00050469709 -0.00045702891 0.00089379362 -198.04581 0 1617600 -198.04581 -198.04581 -0.0007364785 3.6268408e-06 -0.00015261922 -0.0020604431 -198.04581 0 1617700 -198.04581 -198.04581 0.0010147161 0.00090897019 0.00090030587 0.0012348724 -198.04581 0 1617800 -198.04581 -198.04581 -7.4961614e-06 4.1079188e-07 -1.6103568e-05 -6.7957083e-06 -198.04581 0 1617900 -198.04581 -198.04581 1.1244305e-08 1.3905971e-08 5.200113e-09 1.4626832e-08 -198.04581 0 1618000 -198.04581 -198.04581 -3.3707754e-10 -3.7436547e-10 5.4154153e-10 -1.1784087e-09 -198.04581 0 1618046 -198.04581 -198.04581 -7.1934064e-10 2.5418944e-11 -1.465927e-09 -7.175139e-10 -198.04581 0 Loop time of 41.6968 on 1 procs for 2067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.042953487 -198.045813398 -198.045813398 Force two-norm initial, final = 0.579024 6.81515e-12 Force max component initial, final = 0.538851 5.97575e-12 Final line search alpha, max atom move = 1 5.97575e-12 Iterations, force evaluations = 2067 4131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.482 | 38.482 | 38.482 | 0.0 | 92.29 Neigh | 0.93057 | 0.93057 | 0.93057 | 0.0 | 2.23 Comm | 0.59416 | 0.59416 | 0.59416 | 0.0 | 1.42 Output | 0.0092423 | 0.0092423 | 0.0092423 | 0.0 | 0.02 Modify | 0.012435 | 0.012435 | 0.012435 | 0.0 | 0.03 Other | | 1.668 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 190 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 : 1618046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618046 -198.11359 -198.11359 -22.28784 24.656881 31.956529 -123.47693 -198.11359 0 1618100 -198.11591 -198.11591 -0.30810463 -2.3200369 -3.1564497 4.5521727 -198.11591 0 1618200 -198.11604 -198.11604 -4.2687844 -5.456176 -1.2203089 -6.1298683 -198.11604 0 1618300 -198.11606 -198.11606 -0.52658109 -1.017509 -0.7786388 0.21640456 -198.11606 0 1618400 -198.11607 -198.11607 -0.37199685 -0.01979863 -1.4317294 0.33553752 -198.11607 0 1618500 -198.11607 -198.11607 -0.1760379 -0.08850214 -0.10088253 -0.33872903 -198.11607 0 1618600 -198.11607 -198.11607 -0.037591238 -0.0079041903 0.02704436 -0.13191388 -198.11607 0 1618700 -198.11607 -198.11607 -0.1155385 -0.072080772 -0.050797461 -0.22373727 -198.11607 0 1618800 -198.11607 -198.11607 0.0076120569 0.085920509 0.047635115 -0.11071945 -198.11607 0 1618900 -198.11607 -198.11607 -0.11195632 -0.042445776 -0.064128955 -0.22929423 -198.11607 0 1619000 -198.11607 -198.11607 -0.16183989 -0.073865272 -0.076689053 -0.33496534 -198.11607 0 1619100 -198.11607 -198.11607 -0.022659392 -0.011830692 -0.0069657534 -0.049181729 -198.11607 0 1619200 -198.11607 -198.11607 0.016631936 0.037468301 -0.00020253225 0.012630038 -198.11607 0 1619300 -198.11607 -198.11607 -0.001839609 -0.0020284621 -0.00080234837 -0.0026880166 -198.11607 0 1619400 -198.11607 -198.11607 1.1143359e-06 5.2926742e-06 1.0547551e-05 -1.2497217e-05 -198.11607 0 1619411 -198.11607 -198.11607 2.2311836e-05 -5.6539043e-06 3.8582448e-05 3.4006964e-05 -198.11607 0 Loop time of 28.0354 on 1 procs for 1365 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.113586801 -198.116070359 -198.116070359 Force two-norm initial, final = 0.538682 2.78054e-07 Force max component initial, final = 0.503352 1.57235e-07 Final line search alpha, max atom move = 1 1.57235e-07 Iterations, force evaluations = 1365 2730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.337 | 25.337 | 25.337 | 0.0 | 90.38 Neigh | 1.1103 | 1.1103 | 1.1103 | 0.0 | 3.96 Comm | 0.44417 | 0.44417 | 0.44417 | 0.0 | 1.58 Output | 0.012847 | 0.012847 | 0.012847 | 0.0 | 0.05 Modify | 0.01508 | 0.01508 | 0.01508 | 0.0 | 0.05 Other | | 1.116 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 214 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619411 -198.17508 -198.17508 -17.928917 11.429142 38.468895 -103.68479 -198.17508 0 1619500 -198.17679 -198.17679 -1.5661858 1.1613752 -0.19235751 -5.667575 -198.17679 0 1619600 -198.1769 -198.1769 3.9529248 6.3370633 6.2993001 -0.77758882 -198.1769 0 1619700 -198.17692 -198.17692 0.14150448 0.055139946 0.49792457 -0.12855107 -198.17692 0 1619800 -198.17693 -198.17693 0.19128645 -0.1021651 0.18694591 0.48907853 -198.17693 0 1619900 -198.17693 -198.17693 0.15064356 0.1242644 0.053484203 0.27418208 -198.17693 0 1620000 -198.17693 -198.17693 0.15149571 0.098315712 0.12406918 0.23210225 -198.17693 0 1620100 -198.17693 -198.17693 -0.24082812 -0.27800092 0.02187711 -0.46636053 -198.17693 0 1620200 -198.17693 -198.17693 0.00021313085 0.016121477 -0.0094931105 -0.0059889737 -198.17693 0 1620300 -198.17693 -198.17693 0.001289452 0.003977522 -0.0018160095 0.0017068436 -198.17693 0 1620320 -198.17693 -198.17693 0.0004146391 0.00074445715 -2.7717091e-05 0.00052717725 -198.17693 0 Loop time of 19.978 on 1 procs for 909 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 = -198.175079708 -198.176928202 -198.176928202 Force two-norm initial, final = 0.461121 5.6035e-06 Force max component initial, final = 0.42259 3.03338e-06 Final line search alpha, max atom move = 0.5 1.51669e-06 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.141 | 17.141 | 17.141 | 0.0 | 85.80 Neigh | 1.7443 | 1.7443 | 1.7443 | 0.0 | 8.73 Comm | 0.41565 | 0.41565 | 0.41565 | 0.0 | 2.08 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.001971 | 0.001971 | 0.001971 | 0.0 | 0.01 Other | | 0.6748 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 351 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620320 -198.2238 -198.2238 -15.317544 -5.946477 43.488877 -83.495032 -198.2238 0 1620400 -198.22493 -198.22493 2.1461417 6.6411614 0.816032 -1.0187682 -198.22493 0 1620500 -198.22498 -198.22498 0.29240641 0.34565117 0.38421548 0.14735259 -198.22498 0 1620600 -198.22499 -198.22499 -0.26982862 0.016018966 -0.055379219 -0.77012561 -198.22499 0 1620700 -198.22499 -198.22499 -1.3414567 -0.5629802 -2.4660051 -0.99538489 -198.22499 0 1620800 -198.22499 -198.22499 0.2152513 0.088979985 0.12927138 0.42750253 -198.22499 0 1620900 -198.22499 -198.22499 0.23125626 0.15856629 0.13492326 0.40027922 -198.22499 0 1621000 -198.22499 -198.22499 0.2277325 0.31261271 0.17853938 0.19204541 -198.22499 0 1621100 -198.22499 -198.22499 0.067666764 -0.050650572 -0.15132546 0.40497633 -198.22499 0 1621200 -198.22499 -198.22499 0.0011112179 -0.00095594866 0.0049794822 -0.00068987987 -198.22499 0 1621300 -198.22499 -198.22499 0.0013216672 0.0022588651 0.0012341464 0.00047198991 -198.22499 0 1621400 -198.22499 -198.22499 -5.3224946e-05 -4.9202924e-05 -4.6464776e-05 -6.4007138e-05 -198.22499 0 1621421 -198.22499 -198.22499 2.9216071e-08 1.4674833e-07 5.7591427e-07 -6.3501439e-07 -198.22499 0 Loop time of 22.5537 on 1 procs for 1101 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.223798977 -198.22499153 -198.22499153 Force two-norm initial, final = 0.390338 4.22066e-08 Force max component initial, final = 0.340244 8.11545e-09 Final line search alpha, max atom move = 0.5 4.05773e-09 Iterations, force evaluations = 1101 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.607 | 20.607 | 20.607 | 0.0 | 91.37 Neigh | 0.76539 | 0.76539 | 0.76539 | 0.0 | 3.39 Comm | 0.34133 | 0.34133 | 0.34133 | 0.0 | 1.51 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.002336 | 0.002336 | 0.002336 | 0.0 | 0.01 Other | | 0.8374 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 159 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 : 1621421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621421 -198.2574 -198.2574 -10.254297 -22.25785 47.815497 -56.320537 -198.2574 0 1621500 -198.25796 -198.25796 2.246509 2.3718744 -4.0171299 8.3847825 -198.25796 0 1621600 -198.25799 -198.25799 -0.15576668 0.30477609 -1.2075143 0.43543818 -198.25799 0 1621700 -198.258 -198.258 0.43233792 0.2111611 0.26859515 0.81725751 -198.258 0 1621800 -198.258 -198.258 0.075012807 0.080079599 0.11225626 0.032702565 -198.258 0 1621900 -198.258 -198.258 0.13106107 0.23322739 0.25075104 -0.090795217 -198.258 0 1622000 -198.258 -198.258 -0.12554216 -0.12913652 -0.1292308 -0.11825915 -198.258 0 1622100 -198.258 -198.258 0.28597213 0.21254806 0.2130719 0.43229643 -198.258 0 1622200 -198.258 -198.258 0.23854854 0.40670393 0.36420479 -0.055263098 -198.258 0 1622300 -198.258 -198.258 -0.052095461 -0.11225666 0.038373882 -0.082403605 -198.258 0 1622400 -198.258 -198.258 -0.005376872 -0.0062721711 -0.004153156 -0.0057052889 -198.258 0 1622500 -198.258 -198.258 0.00025494445 0.00026882651 0.00028190989 0.00021409695 -198.258 0 1622600 -198.258 -198.258 -1.6082877e-06 -5.6263677e-07 -2.2362457e-06 -2.0259807e-06 -198.258 0 1622700 -198.258 -198.258 -7.1415023e-09 9.4458317e-09 -9.7061189e-09 -2.116422e-08 -198.258 0 1622800 -198.258 -198.258 -1.6311839e-09 -1.5360671e-09 -1.8473601e-09 -1.5101247e-09 -198.258 0 1622821 -198.258 -198.258 5.6961646e-10 1.2495492e-09 -2.8885808e-10 7.4815831e-10 -198.258 0 Loop time of 28.5603 on 1 procs for 1400 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.257404194 -198.257999471 -198.257999471 Force two-norm initial, final = 0.317888 1.25399e-11 Force max component initial, final = 0.229476 5.09138e-12 Final line search alpha, max atom move = 1 5.09138e-12 Iterations, force evaluations = 1400 2800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.178 | 26.178 | 26.178 | 0.0 | 91.66 Neigh | 0.75591 | 0.75591 | 0.75591 | 0.0 | 2.65 Comm | 0.48386 | 0.48386 | 0.48386 | 0.0 | 1.69 Output | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.00 Modify | 0.011135 | 0.011135 | 0.011135 | 0.0 | 0.04 Other | | 1.131 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 178 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 : 1622821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622821 -198.27512 -198.27512 -4.0031594 -37.087878 52.349012 -27.270612 -198.27512 0 1622900 -198.27533 -198.27533 0.024224505 0.00049872691 -0.73263883 0.80481362 -198.27533 0 1623000 -198.27534 -198.27534 0.36535709 0.21090361 0.13834613 0.74682154 -198.27534 0 1623100 -198.27534 -198.27534 0.13972097 0.035310055 0.069361687 0.31449117 -198.27534 0 1623200 -198.27534 -198.27534 0.3061965 0.14283776 0.26612078 0.50963095 -198.27534 0 1623300 -198.27534 -198.27534 0.082880969 0.060413271 0.034467635 0.153762 -198.27534 0 1623400 -198.27534 -198.27534 0.079166177 0.048174163 0.058668296 0.13065607 -198.27534 0 1623500 -198.27534 -198.27534 0.05549297 0.03031825 0.037827488 0.098333172 -198.27534 0 1623600 -198.27534 -198.27534 -0.013144239 -0.029048761 0.043956602 -0.054340558 -198.27534 0 1623700 -198.27534 -198.27534 -0.014679971 -0.012671708 -0.018375201 -0.012993003 -198.27534 0 1623800 -198.27534 -198.27534 0.0068625193 0.0099591397 0.010367111 0.00026130692 -198.27534 0 1623900 -198.27534 -198.27534 -0.0075193717 -0.0069067376 -0.0057859244 -0.0098654529 -198.27534 0 1624000 -198.27534 -198.27534 -5.8396579e-07 -1.1207972e-06 -1.4346974e-06 8.0359733e-07 -198.27534 0 1624100 -198.27534 -198.27534 -6.9308581e-06 -3.1388322e-06 -7.5468127e-06 -1.0106929e-05 -198.27534 0 1624200 -198.27534 -198.27534 1.9631175e-06 3.6610679e-06 3.8434022e-06 -1.6151174e-06 -198.27534 0 1624258 -198.27534 -198.27534 2.5606465e-06 1.5126036e-06 3.752249e-06 2.4170869e-06 -198.27534 0 Loop time of 29.014 on 1 procs for 1437 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.275121561 -198.275344698 -198.275344698 Force two-norm initial, final = 0.285115 1.93818e-08 Force max component initial, final = 0.213273 1.52792e-08 Final line search alpha, max atom move = 1 1.52792e-08 Iterations, force evaluations = 1437 2872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.761 | 26.761 | 26.761 | 0.0 | 92.23 Neigh | 0.57128 | 0.57128 | 0.57128 | 0.0 | 1.97 Comm | 0.39911 | 0.39911 | 0.39911 | 0.0 | 1.38 Output | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.00 Modify | 0.015322 | 0.015322 | 0.015322 | 0.0 | 0.05 Other | | 1.267 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 112 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 : 1624258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624258 -198.27797 -198.27797 -2.6191961 -55.461666 53.58759 -5.9835123 -198.27797 0 1624300 -198.27806 -198.27806 -0.36884003 -0.19549765 -0.38892954 -0.52209289 -198.27806 0 1624400 -198.27806 -198.27806 -0.27736384 -0.10186916 -0.11078957 -0.61943279 -198.27806 0 1624500 -198.27806 -198.27806 -0.25598457 -0.14553483 -0.15308814 -0.46933073 -198.27806 0 1624600 -198.27806 -198.27806 -0.13063599 -0.08776219 -0.092867469 -0.2112783 -198.27806 0 1624700 -198.27806 -198.27806 0.043975268 0.035791153 0.033253706 0.062880945 -198.27806 0 1624800 -198.27806 -198.27806 7.675263e-05 -0.0008011211 -0.00055113092 0.0015825099 -198.27806 0 1624900 -198.27806 -198.27806 0.0012195314 -0.0043201852 0.00052256019 0.0074562194 -198.27806 0 1625000 -198.27806 -198.27806 7.4279698e-05 0.00014045485 0.0007306029 -0.00064821865 -198.27806 0 1625100 -198.27806 -198.27806 0.00050047582 0.00071719037 0.000996891 -0.0002126539 -198.27806 0 1625200 -198.27806 -198.27806 6.7150141e-05 9.8725664e-05 5.4695222e-05 4.8029538e-05 -198.27806 0 1625300 -198.27806 -198.27806 7.0674145e-07 1.0116702e-06 6.2602466e-07 4.8252952e-07 -198.27806 0 1625312 -198.27806 -198.27806 1.9168706e-07 2.914959e-07 -6.7330543e-08 3.5089582e-07 -198.27806 0 Loop time of 20.8143 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.277971721 -198.278059346 -198.278059346 Force two-norm initial, final = 0.315163 2.5006e-09 Force max component initial, final = 0.22592 1.42936e-09 Final line search alpha, max atom move = 1 1.42936e-09 Iterations, force evaluations = 1054 2107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.469 | 19.469 | 19.469 | 0.0 | 93.54 Neigh | 0.059216 | 0.059216 | 0.059216 | 0.0 | 0.28 Comm | 0.41718 | 0.41718 | 0.41718 | 0.0 | 2.00 Output | 0.00052428 | 0.00052428 | 0.00052428 | 0.0 | 0.00 Modify | 0.0022402 | 0.0022402 | 0.0022402 | 0.0 | 0.01 Other | | 0.8659 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1625312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625312 -198.26857 -198.26857 4.2801736 -62.218272 55.383517 19.675275 -198.26857 0 1625400 -198.26872 -198.26872 -0.98230912 -1.6278669 -0.55114326 -0.76791716 -198.26872 0 1625500 -198.26872 -198.26872 0.32113824 0.02716734 0.074398553 0.86184882 -198.26872 0 1625600 -198.26872 -198.26872 0.21419425 0.090946513 0.10622829 0.44540794 -198.26872 0 1625700 -198.26872 -198.26872 0.013791148 -0.0094133686 0.0018771923 0.048909622 -198.26872 0 1625800 -198.26872 -198.26872 0.030812314 0.039409128 0.067867153 -0.014839339 -198.26872 0 1625900 -198.26872 -198.26872 -0.057329438 -0.052353653 -0.050334766 -0.069299895 -198.26872 0 1626000 -198.26872 -198.26872 -0.022315621 -0.0050592653 -0.0076450832 -0.054242516 -198.26872 0 1626100 -198.26872 -198.26872 0.0020890768 0.0029095617 0.0023411085 0.0010165602 -198.26872 0 1626183 -198.26872 -198.26872 0.00073186031 -0.00024810088 0.0015667472 0.00087693458 -198.26872 0 Loop time of 17.3967 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.26857219 -198.268717901 -198.268717901 Force two-norm initial, final = 0.348938 7.79511e-06 Force max component initial, final = 0.253437 6.37989e-06 Final line search alpha, max atom move = 1 6.37989e-06 Iterations, force evaluations = 871 1741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.083 | 16.083 | 16.083 | 0.0 | 92.45 Neigh | 0.1544 | 0.1544 | 0.1544 | 0.0 | 0.89 Comm | 0.25536 | 0.25536 | 0.25536 | 0.0 | 1.47 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.014061 | 0.014061 | 0.014061 | 0.0 | 0.08 Other | | 0.8891 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 34 Dangerous builds = 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 : 1626183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626183 -198.25043 -198.25043 3.5379611 -69.961603 52.142224 28.433262 -198.25043 0 1626200 -198.25065 -198.25065 1.0429501 0.1918366 3.0906421 -0.15362844 -198.25065 0 1626300 -198.25069 -198.25069 0.23689319 0.54181248 0.48778586 -0.31891876 -198.25069 0 1626400 -198.25069 -198.25069 0.43168561 0.6848935 0.62513405 -0.014970713 -198.25069 0 1626500 -198.25069 -198.25069 0.24145974 0.4137119 0.38891563 -0.078248295 -198.25069 0 1626600 -198.25069 -198.25069 -0.18126476 -0.23960309 -0.20489856 -0.099292638 -198.25069 0 1626700 -198.25069 -198.25069 -0.09919892 -0.042503628 -0.14019517 -0.11489797 -198.25069 0 1626800 -198.25069 -198.25069 0.0072796223 0.0091444938 0.0065400974 0.0061542756 -198.25069 0 1626900 -198.25069 -198.25069 0.00056681191 0.00065193116 0.00034140099 0.00070710357 -198.25069 0 1627000 -198.25069 -198.25069 6.2526665e-06 1.132397e-05 1.66498e-05 -9.2157707e-06 -198.25069 0 1627100 -198.25069 -198.25069 2.7890077e-08 1.0354105e-08 1.1530071e-07 -4.1984582e-08 -198.25069 0 1627180 -198.25069 -198.25069 -3.4465676e-10 -1.8657285e-09 -7.108127e-10 1.5425709e-09 -198.25069 0 Loop time of 20.111 on 1 procs for 997 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.250431781 -198.250691725 -198.250691725 Force two-norm initial, final = 0.37475 1.3178e-11 Force max component initial, final = 0.284989 7.60353e-12 Final line search alpha, max atom move = 1 7.60353e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.547 | 18.547 | 18.547 | 0.0 | 92.22 Neigh | 0.38351 | 0.38351 | 0.38351 | 0.0 | 1.91 Comm | 0.26855 | 0.26855 | 0.26855 | 0.0 | 1.34 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.014428 | 0.014428 | 0.014428 | 0.0 | 0.07 Other | | 0.8967 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 1627180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627180 -198.22733 -198.22733 7.4683425 -67.028574 48.87007 40.563532 -198.22733 0 1627200 -198.22764 -198.22764 -0.26923848 -1.3111261 -1.1748841 1.6782948 -198.22764 0 1627300 -198.22768 -198.22768 -0.73509485 -0.83087535 -0.16460682 -1.2098024 -198.22768 0 1627400 -198.22768 -198.22768 0.3610139 0.34709198 0.53057296 0.20537676 -198.22768 0 1627500 -198.22768 -198.22768 0.1701628 0.23244865 0.075513091 0.20252667 -198.22768 0 1627600 -198.22768 -198.22768 -0.015475804 0.046789019 -0.093588808 0.00037237527 -198.22768 0 1627700 -198.22768 -198.22768 0.0083894492 0.044391996 -0.019711783 0.00048813475 -198.22768 0 1627800 -198.22768 -198.22768 0.0031048874 0.0032873017 -0.0024778947 0.0085052553 -198.22768 0 1627900 -198.22768 -198.22768 -0.00016453787 0.00085853168 0.0010952595 -0.0024474047 -198.22768 0 1628000 -198.22768 -198.22768 1.8594309e-06 1.9732585e-06 1.9394211e-06 1.6656132e-06 -198.22768 0 1628100 -198.22768 -198.22768 -4.1208941e-07 -1.7076364e-07 -2.0526962e-07 -8.6023496e-07 -198.22768 0 1628200 -198.22768 -198.22768 -9.9942275e-09 -1.2921523e-08 -2.0473641e-07 1.8767525e-07 -198.22768 0 1628287 -198.22768 -198.22768 8.1900304e-09 -4.3389076e-08 1.2516975e-08 5.5442193e-08 -198.22768 0 Loop time of 22.4367 on 1 procs for 1107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.227325453 -198.227684321 -198.227684321 Force two-norm initial, final = 0.37767 3.04293e-10 Force max component initial, final = 0.273052 2.25832e-10 Final line search alpha, max atom move = 1 2.25832e-10 Iterations, force evaluations = 1107 2213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.678 | 20.678 | 20.678 | 0.0 | 92.16 Neigh | 0.56426 | 0.56426 | 0.56426 | 0.0 | 2.51 Comm | 0.26257 | 0.26257 | 0.26257 | 0.0 | 1.17 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.0023479 | 0.0023479 | 0.0023479 | 0.0 | 0.01 Other | | 0.929 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 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 : 1628287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628287 -198.20282 -198.20282 7.4944152 -61.33765 42.236768 41.584127 -198.20282 0 1628300 -198.20313 -198.20313 1.3927776 -0.79615612 4.139771 0.83471805 -198.20313 0 1628400 -198.20318 -198.20318 0.59414485 2.52373 -0.37304879 -0.36824666 -198.20318 0 1628500 -198.20319 -198.20319 -0.74646653 -0.37641898 -0.58422158 -1.278759 -198.20319 0 1628600 -198.20319 -198.20319 -0.01196386 0.013187773 -0.037694045 -0.011385309 -198.20319 0 1628700 -198.20319 -198.20319 -0.00051494375 0.0089552208 -0.017672495 0.0071724428 -198.20319 0 1628800 -198.20319 -198.20319 0.0093128378 0.017842331 -0.0091165335 0.019212716 -198.20319 0 1628900 -198.20319 -198.20319 -0.0010545078 0.0029857767 -0.010806357 0.0046570569 -198.20319 0 1629000 -198.20319 -198.20319 -0.0064087031 -0.0073565486 -0.0057408538 -0.0061287068 -198.20319 0 1629100 -198.20319 -198.20319 -0.0012786297 -0.0042004826 0.00022738595 0.00013720759 -198.20319 0 1629200 -198.20319 -198.20319 -4.8384792e-05 -2.308609e-05 -0.0001495773 2.750901e-05 -198.20319 0 1629300 -198.20319 -198.20319 -9.7413182e-06 7.3158568e-06 -8.7954133e-06 -2.7744398e-05 -198.20319 0 1629400 -198.20319 -198.20319 -1.7658836e-09 -2.5091282e-08 7.294062e-09 1.2499569e-08 -198.20319 0 1629443 -198.20319 -198.20319 -6.7789696e-10 -4.7942526e-09 -1.1023757e-09 3.8629374e-09 -198.20319 0 Loop time of 23.353 on 1 procs for 1156 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.202823107 -198.203190431 -198.203190431 Force two-norm initial, final = 0.349331 2.60474e-11 Force max component initial, final = 0.249886 1.95396e-11 Final line search alpha, max atom move = 1 1.95396e-11 Iterations, force evaluations = 1156 2310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.422 | 21.422 | 21.422 | 0.0 | 91.73 Neigh | 0.65745 | 0.65745 | 0.65745 | 0.0 | 2.82 Comm | 0.31204 | 0.31204 | 0.31204 | 0.0 | 1.34 Output | 0.00054741 | 0.00054741 | 0.00054741 | 0.0 | 0.00 Modify | 0.014686 | 0.014686 | 0.014686 | 0.0 | 0.06 Other | | 0.9465 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1629443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629443 -198.18002 -198.18002 8.0039575 -50.371776 33.429257 40.954392 -198.18002 0 1629500 -198.18031 -198.18031 0.14734392 1.3205404 -1.0847198 0.20621119 -198.18031 0 1629600 -198.18033 -198.18033 -0.53533977 -0.89629441 -0.71838327 0.0086583661 -198.18033 0 1629700 -198.18033 -198.18033 -0.020038205 0.080616159 -0.063098894 -0.07763188 -198.18033 0 1629800 -198.18033 -198.18033 -0.0013761431 -0.0092633431 -0.0078316976 0.012966611 -198.18033 0 1629900 -198.18033 -198.18033 0.0062373245 0.02749209 -0.0025874925 -0.0061926243 -198.18033 0 1630000 -198.18033 -198.18033 0.0086157711 0.0042022492 0.0086295503 0.013015514 -198.18033 0 1630100 -198.18033 -198.18033 -0.00043493049 -0.00067965109 -0.00026011694 -0.00036502346 -198.18033 0 1630200 -198.18033 -198.18033 -8.518302e-05 -6.3046656e-05 -0.00030257914 0.00011007673 -198.18033 0 1630211 -198.18033 -198.18033 3.0984862e-05 0.00019776382 -3.8962305e-06 -0.00010091301 -198.18033 0 Loop time of 15.7793 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.180017273 -198.180330675 -198.180330675 Force two-norm initial, final = 0.299381 9.11119e-07 Force max component initial, final = 0.205225 8.06013e-07 Final line search alpha, max atom move = 1 8.06013e-07 Iterations, force evaluations = 768 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.29 | 14.29 | 14.29 | 0.0 | 90.56 Neigh | 0.62773 | 0.62773 | 0.62773 | 0.0 | 3.98 Comm | 0.21064 | 0.21064 | 0.21064 | 0.0 | 1.33 Output | 0.0003705 | 0.0003705 | 0.0003705 | 0.0 | 0.00 Modify | 0.0016158 | 0.0016158 | 0.0016158 | 0.0 | 0.01 Other | | 0.6495 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 118 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630211 -198.16137 -198.16137 5.9103735 -39.886523 24.621937 32.995706 -198.16137 0 1630300 -198.16156 -198.16156 1.004046 1.2106424 0.96090612 0.84058948 -198.16156 0 1630400 -198.16157 -198.16157 0.12693513 0.6166538 0.14496437 -0.38081279 -198.16157 0 1630500 -198.16157 -198.16157 -0.084309519 -0.1205519 0.043098601 -0.17547526 -198.16157 0 1630600 -198.16157 -198.16157 -0.061216477 -0.05018747 -0.084524026 -0.048937936 -198.16157 0 1630630 -198.16157 -198.16157 0.0051273169 0.0085796472 0.0029919185 0.0038103851 -198.16157 0 Loop time of 8.68466 on 1 procs for 419 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.161367242 -198.161569152 -198.161569152 Force two-norm initial, final = 0.235167 6.15056e-05 Force max component initial, final = 0.162518 3.49671e-05 Final line search alpha, max atom move = 1 3.49671e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6186 | 7.6186 | 7.6186 | 0.0 | 87.73 Neigh | 0.45251 | 0.45251 | 0.45251 | 0.0 | 5.21 Comm | 0.16069 | 0.16069 | 0.16069 | 0.0 | 1.85 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.01 Other | | 0.4517 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 1630630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630630 -198.1486 -198.1486 3.228568 -27.005001 16.055245 20.63546 -198.1486 0 1630700 -198.14869 -198.14869 1.1416757 2.3491437 -0.11500628 1.1908895 -198.14869 0 1630800 -198.14869 -198.14869 0.04143203 0.026920478 0.13282379 -0.035448179 -198.14869 0 1630900 -198.14869 -198.14869 0.026190964 -0.015162948 0.038591745 0.055144095 -198.14869 0 1631000 -198.14869 -198.14869 0.0013672031 0.024687945 -0.0073029175 -0.013283419 -198.14869 0 1631100 -198.14869 -198.14869 0.00011644172 -0.00031788456 -4.7593455e-06 0.00067196908 -198.14869 0 1631144 -198.14869 -198.14869 0.002050708 0.0018053595 0.0013847651 0.0029619994 -198.14869 0 Loop time of 10.3721 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.148602845 -198.148693174 -198.148693174 Force two-norm initial, final = 0.154309 1.52745e-05 Force max component initial, final = 0.110038 1.20687e-05 Final line search alpha, max atom move = 1 1.20687e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4365 | 9.4365 | 9.4365 | 0.0 | 90.98 Neigh | 0.32251 | 0.32251 | 0.32251 | 0.0 | 3.11 Comm | 0.19273 | 0.19273 | 0.19273 | 0.0 | 1.86 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.01 Other | | 0.4191 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 40 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631144 -198.14283 -198.14283 1.9380859 -11.859121 7.0797767 10.593602 -198.14283 0 1631200 -198.14285 -198.14285 0.1594222 0.48324839 -0.48976211 0.48478033 -198.14285 0 1631300 -198.14285 -198.14285 -0.29170996 -0.43480147 -0.65932893 0.21900051 -198.14285 0 1631400 -198.14285 -198.14285 -0.032894986 -0.038683681 -0.071945854 0.011944578 -198.14285 0 1631500 -198.14285 -198.14285 -0.030699179 0.3888713 -0.20333351 -0.27763533 -198.14285 0 1631600 -198.14285 -198.14285 0.013909953 0.012556889 0.017682859 0.011490111 -198.14285 0 1631700 -198.14285 -198.14285 6.4943613e-05 0.00017504328 0.00014308978 -0.00012330222 -198.14285 0 1631800 -198.14285 -198.14285 4.5841374e-08 1.2851171e-07 3.9388467e-08 -3.0376055e-08 -198.14285 0 1631857 -198.14285 -198.14285 -8.9544579e-09 2.0468388e-08 -5.0659068e-08 3.3273065e-09 -198.14285 0 Loop time of 14.2499 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.142826971 -198.142848635 -198.142848635 Force two-norm initial, final = 0.0715005 2.23932e-10 Force max component initial, final = 0.0483239 2.06423e-10 Final line search alpha, max atom move = 1 2.06423e-10 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.49 | 13.49 | 13.49 | 0.0 | 94.67 Neigh | 0.086031 | 0.086031 | 0.086031 | 0.0 | 0.60 Comm | 0.11607 | 0.11607 | 0.11607 | 0.0 | 0.81 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0015218 | 0.0015218 | 0.0015218 | 0.0 | 0.01 Other | | 0.5559 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 1631857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631857 -198.1447 -198.1447 -0.67011831 3.4131703 -2.5407278 -2.8827974 -198.1447 0 1631900 -198.1447 -198.1447 0.73426762 0.76738506 1.0488641 0.38655371 -198.1447 0 1632000 -198.1447 -198.1447 -0.050398658 -0.14811695 -0.13019013 0.12711111 -198.1447 0 1632100 -198.1447 -198.1447 0.07711886 0.063655213 0.025778072 0.14192329 -198.1447 0 1632200 -198.1447 -198.1447 0.099902776 0.092457649 0.11092557 0.096325107 -198.1447 0 1632300 -198.1447 -198.1447 -0.0069924257 -0.0060610377 -0.0084211452 -0.0064950943 -198.1447 0 1632400 -198.1447 -198.1447 0.0011624954 0.0012396679 0.0017292949 0.0005185235 -198.1447 0 1632500 -198.1447 -198.1447 0.00019646735 0.00010596923 0.0002430516 0.00024038121 -198.1447 0 1632600 -198.1447 -198.1447 0.00016094198 0.00024789963 5.0977493e-05 0.00018394883 -198.1447 0 1632635 -198.1447 -198.1447 -8.2303662e-05 -0.00012425835 2.6443125e-05 -0.00014909576 -198.1447 0 Loop time of 15.447 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 = -198.144699451 -198.144703266 -198.144703266 Force two-norm initial, final = 0.0213013 8.1134e-07 Force max component initial, final = 0.0139083 6.07554e-07 Final line search alpha, max atom move = 1 6.07554e-07 Iterations, force evaluations = 778 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.509 | 14.509 | 14.509 | 0.0 | 93.92 Neigh | 0.026036 | 0.026036 | 0.026036 | 0.0 | 0.17 Comm | 0.30245 | 0.30245 | 0.30245 | 0.0 | 1.96 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.00 Modify | 0.001684 | 0.001684 | 0.001684 | 0.0 | 0.01 Other | | 0.6079 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 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 : 1632635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632635 -198.15406 -198.15406 -2.1843307 18.46722 -11.524204 -13.496008 -198.15406 0 1632700 -198.1541 -198.1541 -0.17937163 -0.43465588 0.83456823 -0.93802725 -198.1541 0 1632800 -198.1541 -198.1541 0.1005345 0.046939724 0.074349616 0.18031415 -198.1541 0 1632900 -198.1541 -198.1541 -0.0047691254 0.025880328 -0.010014373 -0.030173331 -198.1541 0 1632922 -198.1541 -198.1541 -0.00052220588 -0.0017188127 -0.00060801076 0.00076020585 -198.1541 0 Loop time of 5.89621 on 1 procs for 287 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.154055593 -198.154099231 -198.154099231 Force two-norm initial, final = 0.105194 1.5072e-05 Force max component initial, final = 0.0752517 7.00313e-06 Final line search alpha, max atom move = 1 7.00313e-06 Iterations, force evaluations = 287 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.34 | 5.34 | 5.34 | 0.0 | 90.57 Neigh | 0.22305 | 0.22305 | 0.22305 | 0.0 | 3.78 Comm | 0.081364 | 0.081364 | 0.081364 | 0.0 | 1.38 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00060177 | 0.00060177 | 0.00060177 | 0.0 | 0.01 Other | | 0.2511 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 30 Dangerous builds = 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 : 1632922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632922 -198.17002 -198.17002 -6.6284931 30.401382 -21.180407 -29.106454 -198.17002 0 1633000 -198.17016 -198.17016 0.44782613 0.49538263 0.37042088 0.47767487 -198.17016 0 1633100 -198.17016 -198.17016 -0.26090397 -0.37669189 -0.35539334 -0.050626674 -198.17016 0 1633200 -198.17016 -198.17016 -0.23983297 -0.39526464 -0.35267582 0.02844153 -198.17016 0 1633300 -198.17016 -198.17016 -0.014160887 -0.017157811 -0.020615852 -0.0047089986 -198.17016 0 1633400 -198.17016 -198.17016 0.034503059 0.032248294 0.02445415 0.046806732 -198.17016 0 1633500 -198.17016 -198.17016 0.013099827 -0.010436667 0.0038522765 0.045883871 -198.17016 0 1633571 -198.17016 -198.17016 0.0038811392 0.0052928709 0.0047886803 0.0015618664 -198.17016 0 Loop time of 13.1438 on 1 procs for 649 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170015633 -198.170160794 -198.170160794 Force two-norm initial, final = 0.193334 3.9618e-05 Force max component initial, final = 0.123879 2.15625e-05 Final line search alpha, max atom move = 1 2.15625e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.186 | 12.186 | 12.186 | 0.0 | 92.71 Neigh | 0.25136 | 0.25136 | 0.25136 | 0.0 | 1.91 Comm | 0.26496 | 0.26496 | 0.26496 | 0.0 | 2.02 Output | 0.00027013 | 0.00027013 | 0.00027013 | 0.0 | 0.00 Modify | 0.0014088 | 0.0014088 | 0.0014088 | 0.0 | 0.01 Other | | 0.4401 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 54 Dangerous builds = 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 : 1633571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633571 -198.1912 -198.1912 -7.5349439 43.778522 -29.329654 -37.0537 -198.1912 0 1633600 -198.19142 -198.19142 -1.5453621 -0.33468589 -1.8053761 -2.4960243 -198.19142 0 1633700 -198.19145 -198.19145 2.0894287 2.2945365 2.9582919 1.0154576 -198.19145 0 1633800 -198.19145 -198.19145 -1.1385147 -0.86236368 -1.3710038 -1.1821766 -198.19145 0 1633900 -198.19145 -198.19145 0.015197088 -0.063542834 0.031619253 0.077514846 -198.19145 0 1634000 -198.19145 -198.19145 0.010656849 0.0066402665 0.013730778 0.011599504 -198.19145 0 1634100 -198.19145 -198.19145 -0.0023046401 -0.0019043955 0.00042984697 -0.0054393718 -198.19145 0 1634200 -198.19145 -198.19145 0.00030283271 -0.00046818689 0.00011762157 0.0012590634 -198.19145 0 1634300 -198.19145 -198.19145 1.9137275e-08 6.1075047e-08 6.1105666e-08 -6.4768888e-08 -198.19145 0 1634400 -198.19145 -198.19145 -4.4301975e-09 -5.0835559e-09 -1.3021224e-09 -6.9049142e-09 -198.19145 0 1634415 -198.19145 -198.19145 -6.182382e-09 -1.0028882e-08 6.5114023e-09 -1.5029667e-08 -198.19145 0 Loop time of 17.5144 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 = -198.191201506 -198.19145327 -198.19145327 Force two-norm initial, final = 0.26417 8.78618e-11 Force max component initial, final = 0.178378 6.1244e-11 Final line search alpha, max atom move = 1 6.1244e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.83 | 15.83 | 15.83 | 0.0 | 90.38 Neigh | 0.75172 | 0.75172 | 0.75172 | 0.0 | 4.29 Comm | 0.28869 | 0.28869 | 0.28869 | 0.0 | 1.65 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0017648 | 0.0017648 | 0.0017648 | 0.0 | 0.01 Other | | 0.6422 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 148 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 : 1634415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634415 -198.21551 -198.21551 -8.4998046 54.235667 -38.11541 -41.619671 -198.21551 0 1634500 -198.21584 -198.21584 -0.23456812 0.074680662 -2.0110667 1.2326817 -198.21584 0 1634600 -198.21585 -198.21585 0.69439462 0.47519021 0.99309663 0.61489701 -198.21585 0 1634700 -198.21585 -198.21585 -0.60830198 0.29559287 -0.073750079 -2.0467487 -198.21585 0 1634800 -198.21585 -198.21585 0.43570016 0.21330353 0.50767404 0.58612292 -198.21585 0 1634900 -198.21585 -198.21585 -0.01022805 -0.014603597 -0.011301714 -0.0047788401 -198.21585 0 1635000 -198.21585 -198.21585 0.006132098 0.016228556 0.0075363672 -0.0053686292 -198.21585 0 1635100 -198.21585 -198.21585 -0.0034917908 -0.0028429094 -0.0039794435 -0.0036530195 -198.21585 0 1635200 -198.21585 -198.21585 5.3179061e-08 0.00013545034 -0.0001655322 3.0241396e-05 -198.21585 0 1635300 -198.21585 -198.21585 -1.5837135e-06 -3.965622e-06 3.1661105e-06 -3.9516289e-06 -198.21585 0 1635400 -198.21585 -198.21585 -1.171925e-08 4.290302e-08 -5.1691628e-08 -2.6369142e-08 -198.21585 0 1635480 -198.21585 -198.21585 5.7907993e-09 4.3445458e-10 -9.354356e-09 2.6292299e-08 -198.21585 0 Loop time of 21.8126 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.215512545 -198.215854104 -198.215854104 Force two-norm initial, final = 0.320727 1.15525e-10 Force max component initial, final = 0.220972 1.07132e-10 Final line search alpha, max atom move = 1 1.07132e-10 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.752 | 19.752 | 19.752 | 0.0 | 90.55 Neigh | 0.76939 | 0.76939 | 0.76939 | 0.0 | 3.53 Comm | 0.36123 | 0.36123 | 0.36123 | 0.0 | 1.66 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0022871 | 0.0022871 | 0.0022871 | 0.0 | 0.01 Other | | 0.9278 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 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 : 1635480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635480 -198.24017 -198.24017 -9.5383471 61.239522 -45.264144 -44.590419 -198.24017 0 1635500 -198.24048 -198.24048 0.26614731 2.6264989 -1.2987402 -0.52931676 -198.24048 0 1635600 -198.24054 -198.24054 -0.86965662 -0.13474137 -2.1325303 -0.34169817 -198.24054 0 1635700 -198.24055 -198.24055 -0.18262353 -0.21162314 -0.23457578 -0.10167167 -198.24055 0 1635800 -198.24055 -198.24055 0.61846843 0.081494291 0.16412965 1.6097813 -198.24055 0 1635900 -198.24055 -198.24055 -0.13590331 -0.13482454 -0.2336838 -0.039201584 -198.24055 0 1636000 -198.24055 -198.24055 -0.023797402 -0.016299393 -0.054108298 -0.000984515 -198.24055 0 1636100 -198.24055 -198.24055 0.00045645157 -0.0031070501 0.0067110452 -0.0022346404 -198.24055 0 1636200 -198.24055 -198.24055 0.030981764 0.017192489 0.05311451 0.022638294 -198.24055 0 1636300 -198.24055 -198.24055 0.00015832465 -4.6308885e-05 0.0004431939 7.808894e-05 -198.24055 0 1636336 -198.24055 -198.24055 0.00055162213 -0.0016426201 0.0022584919 0.0010389946 -198.24055 0 Loop time of 17.7981 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.24016776 -198.240548907 -198.240548907 Force two-norm initial, final = 0.361187 1.21462e-05 Force max component initial, final = 0.249489 9.20281e-06 Final line search alpha, max atom move = 1 9.20281e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.815 | 15.815 | 15.815 | 0.0 | 88.86 Neigh | 0.89097 | 0.89097 | 0.89097 | 0.0 | 5.01 Comm | 0.35842 | 0.35842 | 0.35842 | 0.0 | 2.01 Output | 0.0004251 | 0.0004251 | 0.0004251 | 0.0 | 0.00 Modify | 0.018158 | 0.018158 | 0.018158 | 0.0 | 0.10 Other | | 0.7147 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 140 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 : 1636336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636336 -198.26183 -198.26183 -5.4303491 66.65084 -48.457881 -34.484006 -198.26183 0 1636400 -198.26212 -198.26212 2.1425229 4.3402161 -0.54363078 2.6309835 -198.26212 0 1636500 -198.26213 -198.26213 0.15841772 0.44654837 0.50556518 -0.47686038 -198.26213 0 1636600 -198.26213 -198.26213 0.43015368 0.27450092 0.22824833 0.78771178 -198.26213 0 1636700 -198.26214 -198.26214 0.36654865 0.90090838 0.60800487 -0.4092673 -198.26214 0 1636800 -198.26214 -198.26214 0.039319965 -0.057961817 -0.023169425 0.19909114 -198.26214 0 1636900 -198.26214 -198.26214 0.031332808 -0.031169919 0.10019003 0.024978317 -198.26214 0 1637000 -198.26214 -198.26214 -0.0012162951 -0.00076102882 0.0025440647 -0.0054319213 -198.26214 0 1637100 -198.26214 -198.26214 3.7223715e-06 3.506698e-05 3.3579669e-05 -5.7479535e-05 -198.26214 0 1637200 -198.26214 -198.26214 -5.718034e-06 2.8961854e-05 8.204664e-06 -5.4320621e-05 -198.26214 0 1637300 -198.26214 -198.26214 -4.5986516e-05 -4.3382749e-05 -5.5993162e-05 -3.8583637e-05 -198.26214 0 1637400 -198.26214 -198.26214 8.1486127e-08 3.9704723e-06 -4.4593365e-06 7.3332253e-07 -198.26214 0 1637500 -198.26214 -198.26214 -9.9282349e-10 -2.5624309e-09 -2.9516125e-09 2.5355729e-09 -198.26214 0 1637600 -198.26214 -198.26214 -9.659865e-10 -1.9369998e-08 -3.2122287e-09 1.9684267e-08 -198.26214 0 1637700 -198.26214 -198.26214 -5.0794336e-10 -2.5331981e-10 -1.0867453e-09 -1.8376502e-10 -198.26214 0 1637734 -198.26214 -198.26214 -8.0364196e-10 -1.206071e-09 -6.2665846e-10 -5.7819644e-10 -198.26214 0 Loop time of 28.4814 on 1 procs for 1398 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.261828475 -198.262136691 -198.262136691 Force two-norm initial, final = 0.365143 6.46448e-12 Force max component initial, final = 0.271512 4.91088e-12 Final line search alpha, max atom move = 1 4.91088e-12 Iterations, force evaluations = 1398 2795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.027 | 26.027 | 26.027 | 0.0 | 91.38 Neigh | 0.75288 | 0.75288 | 0.75288 | 0.0 | 2.64 Comm | 0.5012 | 0.5012 | 0.5012 | 0.0 | 1.76 Output | 0.00060511 | 0.00060511 | 0.00060511 | 0.0 | 0.00 Modify | 0.0030243 | 0.0030243 | 0.0030243 | 0.0 | 0.01 Other | | 1.197 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 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 : 1637734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637734 -198.27672 -198.27672 -6.7490402 62.486106 -53.615017 -29.118209 -198.27672 0 1637800 -198.27692 -198.27692 -0.41960809 0.5322465 0.8371165 -2.6281873 -198.27692 0 1637900 -198.27693 -198.27693 0.44633838 1.497422 1.1319879 -1.2903948 -198.27693 0 1638000 -198.27693 -198.27693 0.040558999 0.070844252 0.06642592 -0.015593175 -198.27693 0 1638100 -198.27693 -198.27693 0.098734454 0.12123045 0.097556376 0.077416539 -198.27693 0 1638200 -198.27693 -198.27693 -0.069809446 -0.049665775 -0.083790391 -0.075972172 -198.27693 0 1638300 -198.27693 -198.27693 -0.003524112 -0.005076313 -0.0028400253 -0.0026559978 -198.27693 0 1638400 -198.27693 -198.27693 -0.002579828 -0.0015306762 -0.0043521808 -0.0018566269 -198.27693 0 1638469 -198.27693 -198.27693 -8.1496668e-07 -0.00016750423 0.00024743999 -8.2380666e-05 -198.27693 0 Loop time of 15.0258 on 1 procs for 735 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.276717118 -198.276928607 -198.276928607 Force two-norm initial, final = 0.356387 1.27602e-06 Force max component initial, final = 0.254534 1.00822e-06 Final line search alpha, max atom move = 1 1.00822e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.579 | 13.579 | 13.579 | 0.0 | 90.37 Neigh | 0.55851 | 0.55851 | 0.55851 | 0.0 | 3.72 Comm | 0.28369 | 0.28369 | 0.28369 | 0.0 | 1.89 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0015628 | 0.0015628 | 0.0015628 | 0.0 | 0.01 Other | | 0.6025 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 93 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 : 1638469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638469 -198.28112 -198.28112 -1.2940575 58.484974 -54.844332 -7.5228146 -198.28112 0 1638500 -198.28122 -198.28122 0.34975422 -0.15023601 1.3344803 -0.13498167 -198.28122 0 1638600 -198.28122 -198.28122 -0.18122276 -0.29501329 -0.30642471 0.057769703 -198.28122 0 1638700 -198.28122 -198.28122 -0.15339567 -0.26343373 -0.2510813 0.054328005 -198.28122 0 1638800 -198.28122 -198.28122 0.076969776 0.065449418 0.0574029 0.10805701 -198.28122 0 1638900 -198.28122 -198.28122 0.0025586689 0.059381721 0.076248561 -0.12795428 -198.28122 0 1639000 -198.28122 -198.28122 0.070684172 0.11073643 0.049733481 0.05158261 -198.28122 0 1639100 -198.28122 -198.28122 -0.011966248 -0.0089478396 -0.011276305 -0.0156746 -198.28122 0 1639200 -198.28122 -198.28122 0.0050524072 0.0052520349 0.0055645828 0.0043406039 -198.28122 0 1639300 -198.28122 -198.28122 0.00017004348 -0.0016286668 -0.0011174427 0.00325624 -198.28122 0 1639400 -198.28122 -198.28122 0.0027454107 0.003595383 0.0039151675 0.00072568152 -198.28122 0 1639500 -198.28122 -198.28122 -0.0014024543 -0.00045593017 -0.00029198921 -0.0034594434 -198.28122 0 1639600 -198.28122 -198.28122 1.0476399e-05 0.0003237905 0.00035843126 -0.00065079257 -198.28122 0 1639700 -198.28122 -198.28122 -5.8653567e-07 3.8191812e-06 -5.592281e-06 1.3492799e-08 -198.28122 0 1639800 -198.28122 -198.28122 2.7929727e-06 4.8914267e-06 9.623994e-07 2.5250919e-06 -198.28122 0 1639900 -198.28122 -198.28122 -9.2483777e-09 3.7740646e-07 -4.1993778e-07 1.4786191e-08 -198.28122 0 1640000 -198.28122 -198.28122 -8.5989678e-10 -9.564451e-10 -1.4195935e-09 -2.0365171e-10 -198.28122 0 1640031 -198.28122 -198.28122 1.4145045e-09 1.4663948e-09 1.8811031e-09 8.9601542e-10 -198.28122 0 Loop time of 31.0246 on 1 procs for 1562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.281120056 -198.281219859 -198.281219859 Force two-norm initial, final = 0.328109 1.63121e-11 Force max component initial, final = 0.238222 7.6648e-12 Final line search alpha, max atom move = 1 7.6648e-12 Iterations, force evaluations = 1562 3123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.27 | 29.27 | 29.27 | 0.0 | 94.35 Neigh | 0.13391 | 0.13391 | 0.13391 | 0.0 | 0.43 Comm | 0.38995 | 0.38995 | 0.38995 | 0.0 | 1.26 Output | 0.0088828 | 0.0088828 | 0.0088828 | 0.0 | 0.03 Modify | 0.0031624 | 0.0031624 | 0.0031624 | 0.0 | 0.01 Other | | 1.218 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 20 Dangerous builds = 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 : 1640031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640031 -198.27185 -198.27185 4.9003308 49.014803 -53.867519 19.553708 -198.27185 0 1640100 -198.27197 -198.27197 1.5179264 0.93130524 0.63299217 2.9894816 -198.27197 0 1640200 -198.27197 -198.27197 0.11836671 0.052151154 0.073185684 0.2297633 -198.27197 0 1640300 -198.27197 -198.27197 0.17454222 0.04862839 0.10023293 0.37476535 -198.27197 0 1640400 -198.27197 -198.27197 0.037694785 0.017735767 0.029861754 0.065486833 -198.27197 0 1640500 -198.27197 -198.27197 -0.098746379 -0.1800627 -0.18815692 0.071980485 -198.27197 0 1640600 -198.27197 -198.27197 -0.073631524 -0.1529095 -0.13664722 0.068662153 -198.27197 0 1640700 -198.27197 -198.27197 -0.053162627 -0.10184483 -0.11554725 0.057904195 -198.27197 0 1640800 -198.27197 -198.27197 0.0027314773 0.0029673607 -0.0091136945 0.014340766 -198.27197 0 1640900 -198.27197 -198.27197 0.0082058582 -0.0077544394 0.043026609 -0.010654595 -198.27197 0 1640971 -198.27197 -198.27197 0.00041527557 0.0032704449 -0.0010851866 -0.00093943154 -198.27197 0 Loop time of 18.9519 on 1 procs for 940 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.271846578 -198.271971064 -198.271971064 Force two-norm initial, final = 0.307501 1.47145e-05 Force max component initial, final = 0.219413 1.33177e-05 Final line search alpha, max atom move = 1 1.33177e-05 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.638 | 17.638 | 17.638 | 0.0 | 93.07 Neigh | 0.24701 | 0.24701 | 0.24701 | 0.0 | 1.30 Comm | 0.27438 | 0.27438 | 0.27438 | 0.0 | 1.45 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.014231 | 0.014231 | 0.014231 | 0.0 | 0.08 Other | | 0.778 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 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 : 1640971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640971 -198.247 -198.247 6.8946512 32.731705 -52.647679 40.599928 -198.247 0 1641000 -198.24732 -198.24732 4.4182477 6.3221323 -1.7075456 8.6401565 -198.24732 0 1641100 -198.24735 -198.24735 1.2284228 2.0168425 1.1786515 0.48977431 -198.24735 0 1641200 -198.24736 -198.24736 -0.21573696 0.060883853 -0.21120809 -0.49688663 -198.24736 0 1641300 -198.24736 -198.24736 0.23437326 0.12711289 0.11359885 0.46240806 -198.24736 0 1641400 -198.24736 -198.24736 0.046216159 0.0055559831 0.019612466 0.11348003 -198.24736 0 1641500 -198.24736 -198.24736 0.00016161537 -0.0018533644 -0.0034586929 0.0057969034 -198.24736 0 1641600 -198.24736 -198.24736 0.017569646 0.02728085 0.01313028 0.012297807 -198.24736 0 1641700 -198.24736 -198.24736 -0.0016192593 -0.0043194998 0.00043156521 -0.00096984323 -198.24736 0 1641800 -198.24736 -198.24736 0.00043068894 1.828791e-05 0.00076705792 0.00050672099 -198.24736 0 1641861 -198.24736 -198.24736 -4.8749768e-06 1.698634e-06 -5.3567942e-06 -1.096677e-05 -198.24736 0 Loop time of 18.3313 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.246997798 -198.247361159 -198.247361159 Force two-norm initial, final = 0.303988 5.92425e-08 Force max component initial, final = 0.214454 4.46687e-08 Final line search alpha, max atom move = 1 4.46687e-08 Iterations, force evaluations = 890 1779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.617 | 16.617 | 16.617 | 0.0 | 90.65 Neigh | 0.8436 | 0.8436 | 0.8436 | 0.0 | 4.60 Comm | 0.24365 | 0.24365 | 0.24365 | 0.0 | 1.33 Output | 0.012599 | 0.012599 | 0.012599 | 0.0 | 0.07 Modify | 0.0019791 | 0.0019791 | 0.0019791 | 0.0 | 0.01 Other | | 0.6121 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 150 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 : 1641861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641861 -198.20621 -198.20621 14.961306 18.534293 -47.626483 73.976108 -198.20621 0 1641900 -198.20704 -198.20704 0.40945767 1.0660733 2.2026131 -2.0403134 -198.20704 0 1642000 -198.20711 -198.20711 0.29000486 0.39550925 0.23796132 0.236544 -198.20711 0 1642100 -198.20711 -198.20711 -0.039330317 0.076981615 -0.2823792 0.087406636 -198.20711 0 1642200 -198.20711 -198.20711 -0.0086247028 0.18423485 0.025779619 -0.23588857 -198.20711 0 1642300 -198.20711 -198.20711 -0.0012742323 -0.0098230132 0.010483179 -0.0044828626 -198.20711 0 1642400 -198.20711 -198.20711 0.028899508 0.033295762 0.047987428 0.0054153338 -198.20711 0 1642500 -198.20711 -198.20711 0.00016423957 0.00016081065 0.00016879135 0.00016311672 -198.20711 0 1642600 -198.20711 -198.20711 -3.8532677e-06 -3.2990152e-06 -2.5434352e-06 -5.7173528e-06 -198.20711 0 1642602 -198.20711 -198.20711 1.6158323e-08 1.3081182e-08 6.0235471e-09 2.9370239e-08 -198.20711 0 Loop time of 15.3244 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.206210875 -198.20711222 -198.20711222 Force two-norm initial, final = 0.371072 2.06373e-09 Force max component initial, final = 0.301379 5.67801e-10 Final line search alpha, max atom move = 0.5 2.83901e-10 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.888 | 13.888 | 13.888 | 0.0 | 90.63 Neigh | 0.59674 | 0.59674 | 0.59674 | 0.0 | 3.89 Comm | 0.2382 | 0.2382 | 0.2382 | 0.0 | 1.55 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0015562 | 0.0015562 | 0.0015562 | 0.0 | 0.01 Other | | 0.5996 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 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 : 1642602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642602 -198.15108 -198.15108 18.614729 0.64381477 -42.595937 97.79631 -198.15108 0 1642700 -198.15261 -198.15261 4.7623047 6.1715354 8.7450913 -0.62971247 -198.15261 0 1642800 -198.15263 -198.15263 -0.53232787 -0.80622042 -0.092717607 -0.69804557 -198.15263 0 1642900 -198.15263 -198.15263 0.22447722 0.31429394 0.35967424 -0.00053652262 -198.15263 0 1643000 -198.15263 -198.15263 0.10255077 0.1429048 0.12057474 0.044172759 -198.15263 0 1643100 -198.15263 -198.15263 -0.0027225175 0.032448611 0.016292298 -0.056908461 -198.15263 0 1643200 -198.15263 -198.15263 -0.089216068 -0.067703002 -0.085608635 -0.11433657 -198.15263 0 1643300 -198.15263 -198.15263 0.058953549 0.19322927 0.0082804289 -0.024649052 -198.15263 0 1643400 -198.15263 -198.15263 -0.0001475402 -0.0011075838 -0.0022621585 0.0029271217 -198.15263 0 1643500 -198.15263 -198.15263 4.951252e-05 3.625959e-05 6.9025888e-05 4.3252083e-05 -198.15263 0 1643600 -198.15263 -198.15263 6.2943479e-05 0.00010909107 1.2796378e-05 6.6942992e-05 -198.15263 0 1643700 -198.15263 -198.15263 -2.7480575e-06 1.1436196e-05 6.1166889e-06 -2.5797058e-05 -198.15263 0 1643800 -198.15263 -198.15263 -1.0362435e-05 -2.8840711e-05 3.0476359e-06 -5.2942308e-06 -198.15263 0 1643900 -198.15263 -198.15263 1.3899343e-05 2.304777e-05 4.7542299e-06 1.389603e-05 -198.15263 0 1644000 -198.15263 -198.15263 2.0469945e-06 1.1070083e-05 -2.9846452e-06 -1.9444545e-06 -198.15263 0 1644072 -198.15263 -198.15263 -2.5658618e-08 -1.694083e-08 -1.3878064e-07 7.8745613e-08 -198.15263 0 Loop time of 29.4281 on 1 procs for 1470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.151076632 -198.15263361 -198.15263361 Force two-norm initial, final = 0.442057 4.27531e-09 Force max component initial, final = 0.398477 1.02865e-09 Final line search alpha, max atom move = 0.5 5.14323e-10 Iterations, force evaluations = 1470 2938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.143 | 27.143 | 27.143 | 0.0 | 92.24 Neigh | 0.53741 | 0.53741 | 0.53741 | 0.0 | 1.83 Comm | 0.46723 | 0.46723 | 0.46723 | 0.0 | 1.59 Output | 0.00063348 | 0.00063348 | 0.00063348 | 0.0 | 0.00 Modify | 0.023542 | 0.023542 | 0.023542 | 0.0 | 0.08 Other | | 1.256 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1644072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644072 -198.08453 -198.08453 22.932205 -16.814427 -36.626122 122.23716 -198.08453 0 1644100 -198.08647 -198.08647 3.9564056 5.0750572 -2.0198754 8.8140349 -198.08647 0 1644200 -198.08675 -198.08675 0.072536381 1.3491244 0.15980265 -1.2913179 -198.08675 0 1644300 -198.08679 -198.08679 -0.82680513 -0.75923076 -1.7418752 0.020690583 -198.08679 0 1644400 -198.0868 -198.0868 -0.065686557 -0.36819911 -0.1112772 0.28241664 -198.0868 0 1644500 -198.08681 -198.08681 -0.13758837 -0.062586514 -0.08273943 -0.26743917 -198.08681 0 1644600 -198.08681 -198.08681 -0.059739035 -0.078009771 -0.08381912 -0.017388213 -198.08681 0 1644700 -198.08681 -198.08681 -0.11110093 -0.12440354 0.021632659 -0.23053191 -198.08681 0 1644800 -198.08681 -198.08681 -0.041877873 0.0020463306 -0.028400768 -0.099279182 -198.08681 0 1644900 -198.08681 -198.08681 -0.00105923 -0.0039641119 0.0024388901 -0.0016524681 -198.08681 0 1645000 -198.08681 -198.08681 -0.0023045463 -0.00081885749 -0.0014707561 -0.0046240254 -198.08681 0 1645100 -198.08681 -198.08681 0.0038297661 0.0032134432 0.0016550114 0.0066208438 -198.08681 0 1645200 -198.08681 -198.08681 1.5739344e-05 -1.3102361e-05 4.3949303e-05 1.6371089e-05 -198.08681 0 1645273 -198.08681 -198.08681 -6.7007853e-09 -1.2060779e-07 6.5200342e-08 3.5305092e-08 -198.08681 0 Loop time of 24.8616 on 1 procs for 1201 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.084530161 -198.086808772 -198.086808772 Force two-norm initial, final = 0.53367 1.09982e-09 Force max component initial, final = 0.498143 4.9167e-10 Final line search alpha, max atom move = 1 4.9167e-10 Iterations, force evaluations = 1201 2401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.129 | 22.129 | 22.129 | 0.0 | 89.01 Neigh | 1.2382 | 1.2382 | 1.2382 | 0.0 | 4.98 Comm | 0.44807 | 0.44807 | 0.44807 | 0.0 | 1.80 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.00 Modify | 0.014798 | 0.014798 | 0.014798 | 0.0 | 0.06 Other | | 1.031 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 216 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 : 1645273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645273 -198.01049 -198.01049 26.833393 -30.566013 -30.516298 141.58249 -198.01049 0 1645300 -198.01275 -198.01275 2.7461208 16.913912 -1.5190751 -7.1564749 -198.01275 0 1645400 -198.01326 -198.01326 6.2392765 4.4423791 6.3248639 7.9505866 -198.01326 0 1645500 -198.01334 -198.01334 0.20857466 0.42916534 0.26013297 -0.063574321 -198.01334 0 1645600 -198.01336 -198.01336 -0.036723672 -0.13242596 -0.015467478 0.037722418 -198.01336 0 1645700 -198.01336 -198.01336 0.05433332 0.065670395 0.071462091 0.025867476 -198.01336 0 1645800 -198.01336 -198.01336 0.055604681 0.025919398 -0.00069887566 0.14159352 -198.01336 0 1645900 -198.01336 -198.01336 -0.062488877 0.017890028 -0.19278188 -0.012574782 -198.01336 0 1646000 -198.01336 -198.01336 0.014553087 -0.030511119 0.8044947 -0.73032432 -198.01336 0 1646100 -198.01336 -198.01336 0.23698622 0.43667912 0.33552059 -0.06124105 -198.01336 0 1646200 -198.01336 -198.01336 -0.13963593 -0.089811832 -0.14972192 -0.17937405 -198.01336 0 1646300 -198.01336 -198.01336 0.14959099 0.13640517 0.17660015 0.13576766 -198.01336 0 1646400 -198.01336 -198.01336 0.068245336 0.03318703 0.12846015 0.043088824 -198.01336 0 1646500 -198.01336 -198.01336 -0.47170973 -0.42171777 -0.1806314 -0.81278002 -198.01336 0 1646600 -198.01336 -198.01336 0.0030177017 0.0041148009 -0.020348291 0.025286595 -198.01336 0 1646700 -198.01336 -198.01336 -0.00081637009 0.0010661741 -0.0016180854 -0.001897199 -198.01336 0 1646800 -198.01336 -198.01336 0.0010438818 0.00044872994 0.0020160807 0.00066683466 -198.01336 0 1646887 -198.01336 -198.01336 0.0013664478 0.0022753835 0.0031486949 -0.001324735 -198.01336 0 Loop time of 33.4266 on 1 procs for 1614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.0104907 -198.013364415 -198.013364415 Force two-norm initial, final = 0.613469 1.70129e-05 Force max component initial, final = 0.577099 1.28361e-05 Final line search alpha, max atom move = 1 1.28361e-05 Iterations, force evaluations = 1614 3228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.185 | 30.185 | 30.185 | 0.0 | 90.30 Neigh | 1.5074 | 1.5074 | 1.5074 | 0.0 | 4.51 Comm | 0.44782 | 0.44782 | 0.44782 | 0.0 | 1.34 Output | 0.00077677 | 0.00077677 | 0.00077677 | 0.0 | 0.00 Modify | 0.0034997 | 0.0034997 | 0.0034997 | 0.0 | 0.01 Other | | 1.282 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 270 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1646887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646887 -197.93314 -197.93314 27.587628 -41.78701 -24.692059 149.24195 -197.93314 0 1646900 -197.93552 -197.93552 -4.1171015 5.5828258 16.818384 -34.752514 -197.93552 0 1647000 -197.93615 -197.93615 -5.8935265 -1.0054375 -2.7736531 -13.901489 -197.93615 0 1647100 -197.93625 -197.93625 1.4703569 2.0019957 2.2090877 0.19998721 -197.93625 0 1647200 -197.93628 -197.93628 -1.3142478 1.1696012 -3.5902758 -1.5220689 -197.93628 0 1647300 -197.9363 -197.9363 0.044932601 0.26412106 -0.15673849 0.027415233 -197.9363 0 1647400 -197.9363 -197.9363 0.33630882 0.55261163 0.50837508 -0.052060244 -197.9363 0 1647500 -197.9363 -197.9363 0.08872916 0.16603572 0.17391751 -0.073765759 -197.9363 0 1647600 -197.9363 -197.9363 -0.44703924 -0.41544774 -0.41675755 -0.50891242 -197.9363 0 1647700 -197.9363 -197.9363 -0.16332982 -0.10594983 -0.094788532 -0.28925111 -197.9363 0 1647800 -197.9363 -197.9363 0.16685965 0.24033589 0.19704066 0.063202409 -197.9363 0 1647900 -197.9363 -197.9363 -0.010951256 -0.013805744 -0.014610591 -0.0044374319 -197.9363 0 1648000 -197.9363 -197.9363 0.022329579 0.022005117 0.049210211 -0.0042265893 -197.9363 0 1648100 -197.9363 -197.9363 0.01451895 0.014448128 0.017298817 0.011809904 -197.9363 0 1648164 -197.9363 -197.9363 -0.012708741 -0.010833382 -0.016749503 -0.010543338 -197.9363 0 Loop time of 27.5195 on 1 procs for 1277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.933135966 -197.936296803 -197.936296803 Force two-norm initial, final = 0.650376 9.46931e-05 Force max component initial, final = 0.608372 6.82976e-05 Final line search alpha, max atom move = 1 6.82976e-05 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.886 | 23.886 | 23.886 | 0.0 | 86.80 Neigh | 2.0455 | 2.0455 | 2.0455 | 0.0 | 7.43 Comm | 0.62893 | 0.62893 | 0.62893 | 0.0 | 2.29 Output | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.00 Modify | 0.010904 | 0.010904 | 0.010904 | 0.0 | 0.04 Other | | 0.9473 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 418 Dangerous builds = 326 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648164 -197.8563 -197.8563 26.422725 -50.733991 -19.743573 149.74574 -197.8563 0 1648200 -197.85906 -197.85906 1.31345 0.65606386 6.4520681 -3.1677821 -197.85906 0 1648300 -197.85937 -197.85937 1.2357216 1.7973281 0.80877977 1.1010569 -197.85937 0 1648400 -197.85941 -197.85941 0.095129848 -0.052034841 0.57487484 -0.23745046 -197.85941 0 1648500 -197.85941 -197.85941 -0.13602986 6.2137513e-05 -0.044164536 -0.36398718 -197.85941 0 1648600 -197.85941 -197.85941 0.40766674 0.27235413 0.39612335 0.55452275 -197.85941 0 1648700 -197.85941 -197.85941 -0.089886766 0.022403954 -0.082381515 -0.20968274 -197.85941 0 1648800 -197.85941 -197.85941 0.24423171 0.14444577 0.28609853 0.30215084 -197.85941 0 1648900 -197.85941 -197.85941 0.029318438 0.0093430954 0.014285751 0.064326469 -197.85941 0 1649000 -197.85941 -197.85941 -0.012394092 0.0037473649 -0.0058967186 -0.035032922 -197.85941 0 1649100 -197.85941 -197.85941 0.0011390998 0.0022735516 0.0021741072 -0.0010303595 -197.85941 0 1649200 -197.85941 -197.85941 0.0045017542 0.0024946337 0.0024369875 0.0085736413 -197.85941 0 1649300 -197.85941 -197.85941 0.00040299816 0.00078754462 0.0007885417 -0.00036709183 -197.85941 0 1649390 -197.85941 -197.85941 0.0021812874 5.60946e-05 0.0041415034 0.0023462644 -197.85941 0 Loop time of 25.5824 on 1 procs for 1226 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.856301928 -197.859412336 -197.859412336 Force two-norm initial, final = 0.660215 1.96689e-05 Force max component initial, final = 0.610594 1.6891e-05 Final line search alpha, max atom move = 1 1.6891e-05 Iterations, force evaluations = 1226 2451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.773 | 22.773 | 22.773 | 0.0 | 89.02 Neigh | 1.2229 | 1.2229 | 1.2229 | 0.0 | 4.78 Comm | 0.40715 | 0.40715 | 0.40715 | 0.0 | 1.59 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.023063 | 0.023063 | 0.023063 | 0.0 | 0.09 Other | | 1.156 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 230 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649390 -197.78306 -197.78306 25.943443 -53.2024 -14.194514 145.22724 -197.78306 0 1649400 -197.78512 -197.78512 -18.6915 -29.88863 25.370478 -51.556348 -197.78512 0 1649500 -197.78576 -197.78576 -0.19219894 -1.7868886 -2.0434311 3.2537229 -197.78576 0 1649600 -197.78585 -197.78585 -1.8932267 -1.4983101 -1.3188299 -2.86254 -197.78585 0 1649700 -197.78588 -197.78588 -0.85532803 -2.8208766 -1.4149582 1.6698507 -197.78588 0 1649800 -197.78589 -197.78589 0.16019727 -0.4461538 -0.46651806 1.3932637 -197.78589 0 1649900 -197.78589 -197.78589 0.1040235 0.052665198 0.069720598 0.18968469 -197.78589 0 1650000 -197.78589 -197.78589 0.22494849 0.083353498 0.10332461 0.48816736 -197.78589 0 1650100 -197.78589 -197.78589 0.070624363 0.06303141 0.087787568 0.061054112 -197.78589 0 1650200 -197.78589 -197.78589 0.033225049 0.064821357 0.037872095 -0.0030183066 -197.78589 0 1650251 -197.78589 -197.78589 0.0028170593 0.0049243972 -0.002085319 0.0056120998 -197.78589 0 Loop time of 19.3803 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 = -197.783060627 -197.78589256 -197.78589256 Force two-norm initial, final = 0.643427 5.654e-05 Force max component initial, final = 0.59233 2.28849e-05 Final line search alpha, max atom move = 1 2.28849e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.994 | 15.994 | 15.994 | 0.0 | 82.53 Neigh | 2.1901 | 2.1901 | 2.1901 | 0.0 | 11.30 Comm | 0.38865 | 0.38865 | 0.38865 | 0.0 | 2.01 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.0018535 | 0.0018535 | 0.0018535 | 0.0 | 0.01 Other | | 0.8051 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 399 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650251 -197.71597 -197.71597 23.476131 -52.355935 -11.237036 134.02137 -197.71597 0 1650300 -197.71819 -197.71819 0.84917753 11.270591 -1.6638854 -7.0591735 -197.71819 0 1650400 -197.71829 -197.71829 -0.48761221 -2.7485434 0.81459228 0.47111451 -197.71829 0 1650500 -197.71834 -197.71834 0.033654027 1.7337262 -0.074647243 -1.5581168 -197.71834 0 1650600 -197.71834 -197.71834 0.42166161 0.57829028 0.41135715 0.2753374 -197.71834 0 1650700 -197.71834 -197.71834 -0.056012327 0.007147782 -0.03279494 -0.14238982 -197.71834 0 1650800 -197.71834 -197.71834 -0.16850828 -0.10055437 -0.12861308 -0.27635739 -197.71834 0 1650900 -197.71834 -197.71834 0.051989574 -0.075708547 0.027105507 0.20457176 -197.71834 0 1651000 -197.71834 -197.71834 -0.012761379 -0.0072797096 -0.00063702755 -0.030367398 -197.71834 0 1651100 -197.71834 -197.71834 6.4899662e-05 0.00048543705 0.00012385226 -0.00041459033 -197.71834 0 1651200 -197.71834 -197.71834 0.00024551158 0.00027452642 0.00034143878 0.00012056952 -197.71834 0 1651297 -197.71834 -197.71834 -1.2967531e-07 -3.8887285e-07 -5.3313827e-07 5.329852e-07 -197.71834 0 Loop time of 21.7244 on 1 procs for 1046 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.715968509 -197.718340851 -197.718340851 Force two-norm initial, final = 0.597845 4.97548e-09 Force max component initial, final = 0.54677 2.17546e-09 Final line search alpha, max atom move = 1 2.17546e-09 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.775 | 19.775 | 19.775 | 0.0 | 91.03 Neigh | 0.87494 | 0.87494 | 0.87494 | 0.0 | 4.03 Comm | 0.31944 | 0.31944 | 0.31944 | 0.0 | 1.47 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.0022864 | 0.0022864 | 0.0022864 | 0.0 | 0.01 Other | | 0.7526 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 188 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651297 -197.73279 -197.73279 -5.4760455 1.1822794 10.891698 -28.502114 -197.73279 0 1651300 -197.73281 -197.73281 -2.6423783 11.791782 -5.2380787 -14.480838 -197.73281 0 1651400 -197.7329 -197.7329 0.77710939 0.41574153 0.30289981 1.6126868 -197.7329 0 1651500 -197.7329 -197.7329 0.35070678 0.41792877 0.62141094 0.012780626 -197.7329 0 1651600 -197.7329 -197.7329 0.16802904 0.31380299 0.30269024 -0.11240611 -197.7329 0 1651700 -197.7329 -197.7329 0.19425215 0.6081316 0.14973762 -0.17511276 -197.7329 0 1651800 -197.7329 -197.7329 0.0028103244 0.0017303356 -0.0126062 0.019306838 -197.7329 0 1651900 -197.7329 -197.7329 -0.0031139414 0.0030863826 0.00096807846 -0.013396285 -197.7329 0 1652000 -197.7329 -197.7329 0.00020030437 0.00021640588 0.00057099996 -0.00018649272 -197.7329 0 1652100 -197.7329 -197.7329 -3.0684753e-05 1.5420462e-06 4.5237531e-06 -9.8120059e-05 -197.7329 0 1652200 -197.7329 -197.7329 4.6135493e-06 9.3058018e-07 7.4120178e-06 5.49805e-06 -197.7329 0 1652300 -197.7329 -197.7329 -2.4287257e-08 -2.8473089e-08 -4.2842554e-08 -1.5461285e-09 -197.7329 0 1652400 -197.7329 -197.7329 -4.3964278e-10 -2.2073671e-09 2.1266993e-09 -1.2382605e-09 -197.7329 0 1652497 -197.7329 -197.7329 -4.6223379e-10 -2.3554302e-11 -2.9926817e-09 1.6295346e-09 -197.7329 0 Loop time of 23.926 on 1 procs for 1200 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.732791431 -197.732900572 -197.732900572 Force two-norm initial, final = 0.126475 1.66888e-11 Force max component initial, final = 0.11631 1.22111e-11 Final line search alpha, max atom move = 1 1.22111e-11 Iterations, force evaluations = 1200 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.13 | 22.13 | 22.13 | 0.0 | 92.49 Neigh | 0.32644 | 0.32644 | 0.32644 | 0.0 | 1.36 Comm | 0.31729 | 0.31729 | 0.31729 | 0.0 | 1.33 Output | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.00 Modify | 0.0025196 | 0.0025196 | 0.0025196 | 0.0 | 0.01 Other | | 1.149 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652497 -197.67225 -197.67225 20.73173 -48.318456 -7.6414212 118.15507 -197.67225 0 1652500 -197.67265 -197.67265 -51.513248 -12.058414 -129.56658 -12.914751 -197.67265 0 1652600 -197.67401 -197.67401 -5.1914541 -7.10204 -5.3825175 -3.0898048 -197.67401 0 1652700 -197.67403 -197.67403 -0.3953884 -0.44985263 -0.44966738 -0.28664519 -197.67403 0 1652800 -197.67405 -197.67405 -0.094719287 -0.073396337 -0.030967374 -0.17979415 -197.67405 0 1652900 -197.67405 -197.67405 -0.2360738 -0.25255544 -0.30385277 -0.1518132 -197.67405 0 1653000 -197.67405 -197.67405 -0.0080314141 -0.020514724 -0.020519951 0.016940433 -197.67405 0 1653100 -197.67405 -197.67405 0.019771091 0.0058765446 -0.0040955504 0.057532278 -197.67405 0 1653200 -197.67405 -197.67405 0.0013128612 0.0013896787 0.00061137843 0.0019375263 -197.67405 0 1653300 -197.67405 -197.67405 0.0019177707 0.0006196578 0.0032469457 0.0018867087 -197.67405 0 1653400 -197.67405 -197.67405 -3.0775137e-05 -0.00075927244 0.00039460639 0.00027234064 -197.67405 0 1653500 -197.67405 -197.67405 -0.00059083976 -0.00030068151 0.00069240752 -0.0021642453 -197.67405 0 1653600 -197.67405 -197.67405 0.00042943146 0.0018590568 -0.00091625564 0.00034549319 -197.67405 0 1653700 -197.67405 -197.67405 -0.00025692689 -0.00014750065 -0.00039840617 -0.00022487384 -197.67405 0 1653800 -197.67405 -197.67405 -2.8511459e-05 -0.00024060073 0.00025482253 -9.9756171e-05 -197.67405 0 1653900 -197.67405 -197.67405 0.00018398615 0.00030227319 0.00025587166 -6.1864084e-06 -197.67405 0 1654000 -197.67405 -197.67405 4.5700073e-08 3.2991961e-08 5.3486748e-08 5.0621511e-08 -197.67405 0 1654100 -197.67405 -197.67405 -2.9222471e-09 -3.5431649e-09 -4.0017703e-09 -1.2218061e-09 -197.67405 0 1654200 -197.67405 -197.67405 1.0300049e-09 1.1065245e-09 7.015414e-10 1.2819489e-09 -197.67405 0 1654207 -197.67405 -197.67405 -2.8748493e-10 -3.4547713e-09 1.5614127e-09 1.0309039e-09 -197.67405 0 Loop time of 35.9087 on 1 procs for 1710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.672252533 -197.674054735 -197.674054735 Force two-norm initial, final = 0.529537 1.69825e-11 Force max component initial, final = 0.482132 1.41034e-11 Final line search alpha, max atom move = 1 1.41034e-11 Iterations, force evaluations = 1710 3419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.235 | 32.235 | 32.235 | 0.0 | 89.77 Neigh | 1.752 | 1.752 | 1.752 | 0.0 | 4.88 Comm | 0.6323 | 0.6323 | 0.6323 | 0.0 | 1.76 Output | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.00 Modify | 0.015965 | 0.015965 | 0.015965 | 0.0 | 0.04 Other | | 1.272 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 334 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1654207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654207 -197.62339 -197.62339 17.931528 -41.832211 -3.9750753 99.601871 -197.62339 0 1654300 -197.62464 -197.62464 -2.7154242 2.0389674 -2.9318673 -7.2533727 -197.62464 0 1654400 -197.62465 -197.62465 -0.53817854 -0.14121404 0.015266961 -1.4885885 -197.62465 0 1654500 -197.62466 -197.62466 0.0010906765 -0.017403315 -0.014953131 0.035628475 -197.62466 0 1654600 -197.62466 -197.62466 0.17241208 0.18498094 0.26913354 0.063121759 -197.62466 0 1654700 -197.62466 -197.62466 0.041783178 0.039817025 0.11956453 -0.034032023 -197.62466 0 1654800 -197.62466 -197.62466 0.0032631397 0.015743116 0.0099299565 -0.015883654 -197.62466 0 1654900 -197.62466 -197.62466 0.002225994 -0.0060843821 0.012719808 4.2556139e-05 -197.62466 0 1655000 -197.62466 -197.62466 -0.022511132 -0.019480302 -0.031506649 -0.016546445 -197.62466 0 1655100 -197.62466 -197.62466 -0.0037120839 -0.00034244114 -0.0029922896 -0.0078015208 -197.62466 0 1655136 -197.62466 -197.62466 -0.0051948131 0.0050910404 -0.0094650621 -0.011210418 -197.62466 0 Loop time of 19.4882 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.623388405 -197.624655609 -197.624655609 Force two-norm initial, final = 0.44764 7.54892e-05 Force max component initial, final = 0.406518 4.57493e-05 Final line search alpha, max atom move = 1 4.57493e-05 Iterations, force evaluations = 929 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.458 | 17.458 | 17.458 | 0.0 | 89.58 Neigh | 1.044 | 1.044 | 1.044 | 0.0 | 5.36 Comm | 0.27303 | 0.27303 | 0.27303 | 0.0 | 1.40 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.026315 | 0.026315 | 0.026315 | 0.0 | 0.14 Other | | 0.6864 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 168 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 : 1655136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655136 -197.58508 -197.58508 14.686419 -32.076932 -2.5956259 78.731815 -197.58508 0 1655200 -197.58581 -197.58581 7.2618276 6.4894846 4.1057802 11.190218 -197.58581 0 1655300 -197.58585 -197.58585 -1.5179702 -2.4974371 0.27246438 -2.328938 -197.58585 0 1655400 -197.58586 -197.58586 -0.038436187 -0.29192538 0.038187196 0.13842963 -197.58586 0 1655500 -197.58586 -197.58586 -0.50529526 -0.24646285 -0.78199902 -0.4874239 -197.58586 0 1655600 -197.58586 -197.58586 -0.13542249 0.17599917 -0.1784445 -0.40382215 -197.58586 0 1655700 -197.58586 -197.58586 -0.0027991114 0.026169215 -0.0026574972 -0.031909052 -197.58586 0 1655800 -197.58586 -197.58586 0.00031513109 0.0011905367 -0.01007265 0.0098275063 -197.58586 0 1655900 -197.58586 -197.58586 0.00017820426 0.00049869537 -0.00010374529 0.0001396627 -197.58586 0 1656000 -197.58586 -197.58586 9.861375e-05 4.6862732e-05 0.00016888669 8.0091831e-05 -197.58586 0 1656100 -197.58586 -197.58586 0.00023358466 0.0003018663 0.00035008402 4.8803647e-05 -197.58586 0 1656104 -197.58586 -197.58586 0.00057732458 0.00067245723 0.00053438676 0.00052512973 -197.58586 0 Loop time of 20.6454 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.585079363 -197.585861673 -197.585861673 Force two-norm initial, final = 0.352231 4.21644e-06 Force max component initial, final = 0.321401 2.74593e-06 Final line search alpha, max atom move = 1 2.74593e-06 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.874 | 17.874 | 17.874 | 0.0 | 86.58 Neigh | 1.4698 | 1.4698 | 1.4698 | 0.0 | 7.12 Comm | 0.45661 | 0.45661 | 0.45661 | 0.0 | 2.21 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.022466 | 0.022466 | 0.022466 | 0.0 | 0.11 Other | | 0.8217 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 264 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1656104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656104 -197.55828 -197.55828 9.7189502 -23.266807 -2.5830557 55.006714 -197.55828 0 1656200 -197.55865 -197.55865 -3.8371194 -1.8077557 -2.869903 -6.8336996 -197.55865 0 1656300 -197.55866 -197.55866 -1.0794866 -1.5809908 -1.15143 -0.50603894 -197.55866 0 1656400 -197.55866 -197.55866 -0.12484057 0.056701947 -0.17772724 -0.2534964 -197.55866 0 1656500 -197.55866 -197.55866 -0.023237924 -0.018945068 -0.091431213 0.040662509 -197.55866 0 1656600 -197.55866 -197.55866 -0.019756998 -0.011995148 -0.11388934 0.066613492 -197.55866 0 1656626 -197.55866 -197.55866 -0.0075130459 -0.0072663821 -0.010519045 -0.0047537107 -197.55866 0 Loop time of 10.9985 on 1 procs for 522 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.558278839 -197.558664662 -197.558664662 Force two-norm initial, final = 0.247599 6.69498e-05 Force max component initial, final = 0.224586 4.29514e-05 Final line search alpha, max atom move = 1 4.29514e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7284 | 9.7284 | 9.7284 | 0.0 | 88.45 Neigh | 0.70354 | 0.70354 | 0.70354 | 0.0 | 6.40 Comm | 0.19669 | 0.19669 | 0.19669 | 0.0 | 1.79 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0010955 | 0.0010955 | 0.0010955 | 0.0 | 0.01 Other | | 0.3686 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 117 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 : 1656626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656626 -197.54337 -197.54337 4.6274977 -13.46317 -2.7483952 30.094058 -197.54337 0 1656700 -197.54349 -197.54349 -1.1494908 -1.4424619 -0.13020978 -1.8758008 -197.54349 0 1656800 -197.54349 -197.54349 -0.58329492 -0.86546929 -0.94815606 0.063740572 -197.54349 0 1656900 -197.5435 -197.5435 -0.036236408 -0.065434373 -0.084091412 0.040816561 -197.5435 0 1657000 -197.5435 -197.5435 0.1967227 0.047244644 0.16808892 0.37483455 -197.5435 0 1657100 -197.5435 -197.5435 -0.02366011 -0.0023926448 0.025780891 -0.094368576 -197.5435 0 1657200 -197.5435 -197.5435 -0.042194906 -0.0396022 -0.034690292 -0.052292226 -197.5435 0 1657300 -197.5435 -197.5435 -0.0014559839 -0.0010988496 0.0018059658 -0.0050750678 -197.5435 0 1657400 -197.5435 -197.5435 0.00011752606 0.00014406798 0.00011422631 9.4283904e-05 -197.5435 0 1657403 -197.5435 -197.5435 -6.1450401e-06 -1.9158099e-05 7.4050961e-06 -6.6821177e-06 -197.5435 0 Loop time of 15.893 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 = -197.543372488 -197.543496479 -197.543496479 Force two-norm initial, final = 0.13709 1.32801e-07 Force max component initial, final = 0.122884 7.82377e-08 Final line search alpha, max atom move = 1 7.82377e-08 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.655 | 14.655 | 14.655 | 0.0 | 92.21 Neigh | 0.33345 | 0.33345 | 0.33345 | 0.0 | 2.10 Comm | 0.28243 | 0.28243 | 0.28243 | 0.0 | 1.78 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.017948 | 0.017948 | 0.017948 | 0.0 | 0.11 Other | | 0.604 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1657403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657403 -197.54069 -197.54069 0.17931664 -4.8163815 0.77535093 4.5789805 -197.54069 0 1657500 -197.5407 -197.5407 -0.033050955 -0.082693144 0.13221153 -0.14867126 -197.5407 0 1657600 -197.5407 -197.5407 -0.093078584 -0.13695673 -0.26101575 0.11873672 -197.5407 0 1657700 -197.5407 -197.5407 0.0742716 0.14669617 0.0069740821 0.069144544 -197.5407 0 1657800 -197.5407 -197.5407 -0.00015240724 -0.0022237365 0.00081328466 0.0009532301 -197.5407 0 1657900 -197.5407 -197.5407 -0.0080469845 -0.0061170336 -0.0056146606 -0.012409259 -197.5407 0 1658000 -197.5407 -197.5407 -0.0008166065 0.00072827615 -0.0023858684 -0.00079222723 -197.5407 0 1658100 -197.5407 -197.5407 0.00013950924 -0.0001402421 0.00037988174 0.00017888806 -197.5407 0 1658169 -197.5407 -197.5407 3.3467152e-08 4.1579632e-07 -8.4604139e-07 5.3064652e-07 -197.5407 0 Loop time of 15.2053 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.540685846 -197.540695831 -197.540695831 Force two-norm initial, final = 0.0281439 5.60416e-08 Force max component initial, final = 0.0196681 1.26196e-08 Final line search alpha, max atom move = 0.5 6.3098e-09 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.229 | 14.229 | 14.229 | 0.0 | 93.58 Neigh | 0.10011 | 0.10011 | 0.10011 | 0.0 | 0.66 Comm | 0.22864 | 0.22864 | 0.22864 | 0.0 | 1.50 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0016172 | 0.0016172 | 0.0016172 | 0.0 | 0.01 Other | | 0.6456 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 1658169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658169 -197.55016 -197.55016 -2.3890995 9.0482516 1.9360949 -18.151645 -197.55016 0 1658200 -197.5502 -197.5502 -1.4854788 -2.642974 -2.4167679 0.60330544 -197.5502 0 1658300 -197.5502 -197.5502 0.63549543 0.88949652 0.35243644 0.66455335 -197.5502 0 1658400 -197.55021 -197.55021 0.06787764 0.19745073 0.096909173 -0.09072698 -197.55021 0 1658500 -197.55021 -197.55021 0.076057141 0.061819362 0.062814976 0.10353708 -197.55021 0 1658600 -197.55021 -197.55021 -0.018843767 -0.010551704 0.012145606 -0.058125202 -197.55021 0 1658700 -197.55021 -197.55021 -0.0013611034 0.015907063 0.0053406519 -0.025331025 -197.55021 0 1658800 -197.55021 -197.55021 -0.017819925 -0.0080462308 -0.011681899 -0.033731646 -197.55021 0 1658900 -197.55021 -197.55021 -0.072793856 -0.08340954 -0.015657113 -0.11931492 -197.55021 0 1659000 -197.55021 -197.55021 -0.0024543353 -0.0010016452 -8.6562523e-05 -0.0062747983 -197.55021 0 1659100 -197.55021 -197.55021 0.0063014907 0.0062692024 0.0049989913 0.0076362784 -197.55021 0 1659200 -197.55021 -197.55021 -0.0064539564 -0.003824369 -0.0039524393 -0.011585061 -197.55021 0 1659300 -197.55021 -197.55021 6.1091724e-06 -0.0011494676 0.00011262525 0.0010551699 -197.55021 0 1659400 -197.55021 -197.55021 3.2533079e-07 9.768223e-07 -3.0404957e-07 3.0321964e-07 -197.55021 0 1659500 -197.55021 -197.55021 1.8858997e-09 3.3146127e-09 3.6037033e-10 1.982716e-09 -197.55021 0 1659579 -197.55021 -197.55021 -5.7409687e-09 -1.1981448e-08 -1.2061441e-09 -4.0353139e-09 -197.55021 0 Loop time of 28.1862 on 1 procs for 1410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.550157356 -197.550206154 -197.550206154 Force two-norm initial, final = 0.0845126 5.23158e-11 Force max component initial, final = 0.0741242 4.89243e-11 Final line search alpha, max atom move = 1 4.89243e-11 Iterations, force evaluations = 1410 2819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.247 | 26.247 | 26.247 | 0.0 | 93.12 Neigh | 0.25146 | 0.25146 | 0.25146 | 0.0 | 0.89 Comm | 0.50119 | 0.50119 | 0.50119 | 0.0 | 1.78 Output | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.00 Modify | 0.023438 | 0.023438 | 0.023438 | 0.0 | 0.08 Other | | 1.162 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 1659579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659579 -197.5716 -197.5716 -7.6032927 18.192237 2.0953743 -43.097489 -197.5716 0 1659600 -197.57179 -197.57179 2.2314224 9.9102854 -7.950517 4.7344988 -197.57179 0 1659700 -197.57183 -197.57183 -1.4309458 -1.8743367 -2.4194484 0.00094782563 -197.57183 0 1659800 -197.57184 -197.57184 -0.015777398 -0.74013647 0.060163038 0.63264124 -197.57184 0 1659900 -197.57184 -197.57184 0.086368382 0.074835028 0.066757503 0.11751261 -197.57184 0 1660000 -197.57184 -197.57184 -0.038968156 -0.027846412 0.017030806 -0.10608886 -197.57184 0 1660100 -197.57184 -197.57184 -0.011041192 -0.0092851351 -0.0067191458 -0.017119294 -197.57184 0 1660200 -197.57184 -197.57184 -0.00077278997 0.0039004739 -0.0055575678 -0.00066127599 -197.57184 0 1660242 -197.57184 -197.57184 -0.00054322393 -0.0013867189 0.00079538846 -0.0010383413 -197.57184 0 Loop time of 13.6719 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 = -197.571595607 -197.571836474 -197.571836474 Force two-norm initial, final = 0.193923 1.06933e-05 Force max component initial, final = 0.175988 5.66172e-06 Final line search alpha, max atom move = 1 5.66172e-06 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.307 | 12.307 | 12.307 | 0.0 | 90.02 Neigh | 0.65598 | 0.65598 | 0.65598 | 0.0 | 4.80 Comm | 0.19914 | 0.19914 | 0.19914 | 0.0 | 1.46 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.01 Other | | 0.508 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 115 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1660242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660242 -197.6046 -197.6046 -11.567942 27.002805 3.0094581 -64.716088 -197.6046 0 1660300 -197.60513 -197.60513 -5.1548585 -1.8951557 -5.4727187 -8.0967011 -197.60513 0 1660400 -197.60515 -197.60515 -0.95522261 -0.47063993 -1.2518475 -1.1431803 -197.60515 0 1660500 -197.60515 -197.60515 -0.90318894 -0.55732306 -0.76729037 -1.3849534 -197.60515 0 1660600 -197.60516 -197.60516 0.058639786 0.0821653 0.037713719 0.056040339 -197.60516 0 1660700 -197.60516 -197.60516 -0.11362194 -0.0081757167 -0.060533408 -0.27215671 -197.60516 0 1660800 -197.60516 -197.60516 -0.0021716391 0.035426783 -0.023055924 -0.018885776 -197.60516 0 1660900 -197.60516 -197.60516 0.0026710532 0.00069087944 0.017698863 -0.010376583 -197.60516 0 1661000 -197.60516 -197.60516 -0.016122446 -0.018672227 -0.016330347 -0.013364763 -197.60516 0 1661018 -197.60516 -197.60516 -0.0069144599 0.00011514449 -0.0091727272 -0.011685797 -197.60516 0 Loop time of 15.9825 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 = -197.604595144 -197.605155293 -197.605155293 Force two-norm initial, final = 0.290787 6.39551e-05 Force max component initial, final = 0.264244 4.77178e-05 Final line search alpha, max atom move = 1 4.77178e-05 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.467 | 14.467 | 14.467 | 0.0 | 90.52 Neigh | 0.71491 | 0.71491 | 0.71491 | 0.0 | 4.47 Comm | 0.29396 | 0.29396 | 0.29396 | 0.0 | 1.84 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0097411 | 0.0097411 | 0.0097411 | 0.0 | 0.06 Other | | 0.4966 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 134 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 : 1661018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661018 -197.64852 -197.64852 -15.742607 35.470018 3.9237273 -86.621567 -197.64852 0 1661100 -197.64949 -197.64949 3.1981486 2.6546439 5.9779276 0.96187435 -197.64949 0 1661200 -197.64951 -197.64951 -0.010411722 -0.44044438 -0.46626476 0.87547397 -197.64951 0 1661300 -197.64951 -197.64951 -0.58973812 -0.83902513 -0.77758982 -0.1525994 -197.64951 0 1661400 -197.64951 -197.64951 -0.10942811 -0.074674941 0.098794017 -0.3524034 -197.64951 0 1661500 -197.64951 -197.64951 -0.02254017 -0.17544777 -0.17653935 0.28436662 -197.64951 0 1661600 -197.64951 -197.64951 -0.035463122 -0.01608859 -0.037745633 -0.052555143 -197.64951 0 1661700 -197.64951 -197.64951 0.021924834 0.026558051 0.030329196 0.0088872533 -197.64951 0 1661780 -197.64951 -197.64951 -8.6377985e-05 0.0011736015 -0.0032251302 0.0017923948 -197.64951 0 Loop time of 16.134 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.64851738 -197.649514632 -197.649514632 Force two-norm initial, final = 0.387964 1.75345e-05 Force max component initial, final = 0.353639 1.31652e-05 Final line search alpha, max atom move = 1 1.31652e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.207 | 14.207 | 14.207 | 0.0 | 88.06 Neigh | 0.9291 | 0.9291 | 0.9291 | 0.0 | 5.76 Comm | 0.30933 | 0.30933 | 0.30933 | 0.0 | 1.92 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0098221 | 0.0098221 | 0.0098221 | 0.0 | 0.06 Other | | 0.678 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 166 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 : 1661780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661780 -197.70242 -197.70242 -17.9535 43.453952 7.0362998 -104.35075 -197.70242 0 1661800 -197.70363 -197.70363 -20.052143 -0.8722369 -27.785875 -31.498316 -197.70363 0 1661900 -197.70387 -197.70387 3.5068941 1.9168274 4.0290976 4.5747572 -197.70387 0 1662000 -197.7039 -197.7039 -0.50835119 -1.0035187 -1.2568694 0.73533447 -197.7039 0 1662100 -197.7039 -197.7039 0.44063533 0.38471279 0.29865716 0.63853605 -197.7039 0 1662200 -197.7039 -197.7039 -0.056095728 -0.092326922 -0.086700314 0.010740053 -197.7039 0 1662300 -197.7039 -197.7039 0.21915268 0.1697801 0.17223096 0.315447 -197.7039 0 1662400 -197.7039 -197.7039 3.7015166e-05 -0.0019811094 -0.0076861878 0.0097783427 -197.7039 0 1662500 -197.7039 -197.7039 -0.017221805 0.010148722 -0.046622044 -0.015192092 -197.7039 0 1662600 -197.7039 -197.7039 -0.00078225553 0.0014938 0.0010879876 -0.0049285542 -197.7039 0 1662679 -197.7039 -197.7039 -0.00066773413 0.00069553948 0.00065760761 -0.0033563495 -197.7039 0 Loop time of 18.9921 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.702415369 -197.7039013 -197.7039013 Force two-norm initial, final = 0.468984 1.80419e-05 Force max component initial, final = 0.425942 1.37018e-05 Final line search alpha, max atom move = 1 1.37018e-05 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.879 | 16.879 | 16.879 | 0.0 | 88.87 Neigh | 1.1416 | 1.1416 | 1.1416 | 0.0 | 6.01 Comm | 0.26931 | 0.26931 | 0.26931 | 0.0 | 1.42 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.014134 | 0.014134 | 0.014134 | 0.0 | 0.07 Other | | 0.6879 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 196 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662679 -197.76496 -197.76496 -20.922229 48.086046 8.7154567 -119.56819 -197.76496 0 1662700 -197.76661 -197.76661 6.5987269 13.749749 25.281732 -19.235301 -197.76661 0 1662800 -197.76687 -197.76687 -3.7787328 -3.8110638 -3.9558762 -3.5692584 -197.76687 0 1662900 -197.76692 -197.76692 0.10811549 1.4100647 1.8712822 -2.9570005 -197.76692 0 1663000 -197.76695 -197.76695 0.30493878 0.39223083 0.38183038 0.14075513 -197.76695 0 1663100 -197.76695 -197.76695 -0.2677902 -0.30768018 -0.2857075 -0.20998292 -197.76695 0 1663200 -197.76695 -197.76695 -0.075153177 -0.14733863 -0.1437623 0.065641399 -197.76695 0 1663300 -197.76695 -197.76695 -0.089770452 -0.16640818 -0.16754936 0.064646189 -197.76695 0 1663400 -197.76695 -197.76695 -0.028498847 -0.0031327331 0.11251162 -0.19487542 -197.76695 0 1663500 -197.76695 -197.76695 -0.011720981 -0.02283558 -0.01572279 0.0033954263 -197.76695 0 1663600 -197.76695 -197.76695 -0.0062803059 -0.015990466 -0.0025424485 -0.00030800283 -197.76695 0 1663700 -197.76695 -197.76695 -0.0015813077 -0.012986809 0.0020165947 0.0062262908 -197.76695 0 1663800 -197.76695 -197.76695 0.010353225 0.011152261 0.014055134 0.0058522786 -197.76695 0 1663900 -197.76695 -197.76695 0.0066199007 -0.0028475198 0.0063399442 0.016367278 -197.76695 0 1664000 -197.76695 -197.76695 0.0088504364 -0.0012764037 -2.1589794e-05 0.027849303 -197.76695 0 1664100 -197.76695 -197.76695 -0.00043137862 0.0010893929 -0.0027328635 0.00034933476 -197.76695 0 1664200 -197.76695 -197.76695 -0.00082625434 0.00034562024 0.0029216099 -0.0057459931 -197.76695 0 1664277 -197.76695 -197.76695 0.00061393335 0.0020803696 -8.9141693e-05 -0.00014942785 -197.76695 0 Loop time of 33.3995 on 1 procs for 1598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.764964156 -197.766954645 -197.766954645 Force two-norm initial, final = 0.534904 1.47011e-05 Force max component initial, final = 0.487951 8.48588e-06 Final line search alpha, max atom move = 1 8.48588e-06 Iterations, force evaluations = 1598 3196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.514 | 29.514 | 29.514 | 0.0 | 88.37 Neigh | 1.7535 | 1.7535 | 1.7535 | 0.0 | 5.25 Comm | 0.58939 | 0.58939 | 0.58939 | 0.0 | 1.76 Output | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.00 Modify | 0.0034287 | 0.0034287 | 0.0034287 | 0.0 | 0.01 Other | | 1.539 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 321 Dangerous builds = 227 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664277 -197.8343 -197.8343 -23.167638 49.842536 11.056782 -130.40223 -197.8343 0 1664300 -197.83643 -197.83643 -0.66142378 23.883605 -3.7771522 -22.090724 -197.83643 0 1664400 -197.83667 -197.83667 2.1417977 1.8634564 2.3688041 2.1931325 -197.83667 0 1664500 -197.83672 -197.83672 -1.4404365 -4.4301585 0.22230953 -0.1134606 -197.83672 0 1664600 -197.83673 -197.83673 0.70019669 0.90071542 0.25714671 0.94272795 -197.83673 0 1664700 -197.83674 -197.83674 0.090578574 0.048082163 0.021653034 0.20200052 -197.83674 0 1664800 -197.83674 -197.83674 -0.0511109 -0.027615896 -0.034831257 -0.090885546 -197.83674 0 1664900 -197.83674 -197.83674 0.06349532 0.024972841 0.032929813 0.13258331 -197.83674 0 1665000 -197.83674 -197.83674 0.018682178 0.096521838 0.023676197 -0.064151503 -197.83674 0 1665100 -197.83674 -197.83674 0.022445907 0.064492431 -0.14190018 0.14474547 -197.83674 0 1665200 -197.83674 -197.83674 0.01590403 0.016953556 0.02301956 0.0077389729 -197.83674 0 1665300 -197.83674 -197.83674 8.3316089e-05 0.00013789463 8.8316679e-05 2.3736953e-05 -197.83674 0 1665348 -197.83674 -197.83674 -3.6851012e-06 -4.4126087e-06 -3.3161205e-06 -3.3265746e-06 -197.83674 0 Loop time of 22.8504 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.83430185 -197.836736342 -197.836736342 Force two-norm initial, final = 0.580021 5.21904e-07 Force max component initial, final = 0.532038 1.07776e-07 Final line search alpha, max atom move = 0.5 5.38882e-08 Iterations, force evaluations = 1071 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.992 | 19.992 | 19.992 | 0.0 | 87.49 Neigh | 1.761 | 1.761 | 1.761 | 0.0 | 7.71 Comm | 0.25147 | 0.25147 | 0.25147 | 0.0 | 1.10 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.00 Modify | 0.0022678 | 0.0022678 | 0.0022678 | 0.0 | 0.01 Other | | 0.8434 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 309 Dangerous builds = 221 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1665348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665348 -197.90802 -197.90802 -24.302756 47.919288 14.184699 -135.01226 -197.90802 0 1665400 -197.91051 -197.91051 -6.164096 2.0587731 -21.913578 1.362517 -197.91051 0 1665500 -197.91071 -197.91071 -3.6610391 -4.8797145 -2.893407 -3.2099957 -197.91071 0 1665600 -197.91076 -197.91076 0.19071672 0.36865787 0.18543951 0.018052777 -197.91076 0 1665700 -197.91076 -197.91076 0.057633548 0.029199076 0.029947751 0.11375382 -197.91076 0 1665800 -197.91076 -197.91076 0.43139134 0.4690449 0.57501474 0.25011436 -197.91076 0 1665900 -197.91076 -197.91076 0.1085518 0.21546909 0.23342564 -0.12323934 -197.91076 0 1666000 -197.91076 -197.91076 0.089804465 0.21740066 0.20007023 -0.14805749 -197.91076 0 1666100 -197.91076 -197.91076 -0.14075929 -0.069218317 -0.10888702 -0.24417254 -197.91076 0 1666200 -197.91076 -197.91076 -0.14861377 -0.11611629 -0.10891365 -0.22081137 -197.91076 0 1666300 -197.91076 -197.91076 -0.1602795 -0.12613931 -0.099323025 -0.25537615 -197.91076 0 1666400 -197.91076 -197.91076 -0.071418184 -0.047990354 -0.055822362 -0.11044184 -197.91076 0 1666500 -197.91076 -197.91076 -0.0081700904 -0.016482641 -0.009795501 0.0017678704 -197.91076 0 1666600 -197.91076 -197.91076 -0.0048202632 -0.0031563897 -0.0039678243 -0.0073365757 -197.91076 0 1666700 -197.91076 -197.91076 -0.0013465072 -0.003693371 0.0010894715 -0.001435622 -197.91076 0 1666800 -197.91076 -197.91076 0.0076657662 -0.0053703764 0.024287317 0.0040803585 -197.91076 0 1666867 -197.91076 -197.91076 8.9080291e-06 3.4891016e-05 4.9155467e-05 -5.7322395e-05 -197.91076 0 Loop time of 31.6001 on 1 procs for 1519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.90802196 -197.910759134 -197.910759134 Force two-norm initial, final = 0.596596 1.86616e-06 Force max component initial, final = 0.550706 4.6206e-07 Final line search alpha, max atom move = 0.5 2.3103e-07 Iterations, force evaluations = 1519 3037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.665 | 28.665 | 28.665 | 0.0 | 90.71 Neigh | 1.1568 | 1.1568 | 1.1568 | 0.0 | 3.66 Comm | 0.6196 | 0.6196 | 0.6196 | 0.0 | 1.96 Output | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.00 Modify | 0.0032558 | 0.0032558 | 0.0032558 | 0.0 | 0.01 Other | | 1.155 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 264 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1666867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666867 -197.98313 -197.98313 -23.16852 44.407152 20.040452 -133.95317 -197.98313 0 1666900 -197.98547 -197.98547 9.6612904 20.251623 -5.1805703 13.912818 -197.98547 0 1667000 -197.98588 -197.98588 2.0753289 -1.8184974 -1.2798284 9.3243125 -197.98588 0 1667100 -197.98595 -197.98595 -0.49263145 -0.14285602 -0.15520123 -1.1798371 -197.98595 0 1667200 -197.98597 -197.98597 0.035060115 -0.30663576 -0.2398241 0.65164021 -197.98597 0 1667300 -197.98597 -197.98597 -0.47655017 -0.77337271 -0.71053341 0.054255609 -197.98597 0 1667400 -197.98597 -197.98597 0.15973166 0.053396511 0.05539522 0.37040325 -197.98597 0 1667500 -197.98597 -197.98597 0.15947091 0.058150747 0.052668165 0.36759382 -197.98597 0 1667600 -197.98597 -197.98597 -0.14020097 -0.14405139 -0.044883627 -0.23166789 -197.98597 0 1667700 -197.98597 -197.98597 -0.057049491 -0.018243621 -0.018474153 -0.1344307 -197.98597 0 1667800 -197.98597 -197.98597 0.017993978 0.057693613 0.030768001 -0.034479679 -197.98597 0 1667900 -197.98597 -197.98597 0.016149336 0.032291255 0.029377214 -0.013220461 -197.98597 0 1668000 -197.98597 -197.98597 0.0043242534 0.00998014 0.002607445 0.00038517527 -197.98597 0 1668100 -197.98597 -197.98597 -0.048996459 -0.033414075 -0.036924717 -0.076650584 -197.98597 0 1668200 -197.98597 -197.98597 -0.031848089 -0.033057626 -0.031383855 -0.031102785 -197.98597 0 1668300 -197.98597 -197.98597 -0.0032033614 -0.0055142269 -0.00012049398 -0.0039753634 -197.98597 0 1668400 -197.98597 -197.98597 1.0031021e-05 -7.4629254e-05 8.7944193e-05 1.6778125e-05 -197.98597 0 1668500 -197.98597 -197.98597 -5.0228371e-09 -2.3182818e-07 -2.3886526e-07 4.5562493e-07 -197.98597 0 1668507 -197.98597 -197.98597 2.0808985e-09 6.6074091e-09 -3.6197947e-09 3.2550811e-09 -197.98597 0 Loop time of 33.9015 on 1 procs for 1640 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.983126086 -197.985968961 -197.985968961 Force two-norm initial, final = 0.590897 1.9443e-10 Force max component initial, final = 0.546246 4.03256e-11 Final line search alpha, max atom move = 1 4.03256e-11 Iterations, force evaluations = 1640 3280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.51 | 30.51 | 30.51 | 0.0 | 90.00 Neigh | 1.4075 | 1.4075 | 1.4075 | 0.0 | 4.15 Comm | 0.52874 | 0.52874 | 0.52874 | 0.0 | 1.56 Output | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.00 Modify | 0.015731 | 0.015731 | 0.015731 | 0.0 | 0.05 Other | | 1.439 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 248 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668507 -198.05617 -198.05617 -21.987901 36.328092 24.718889 -127.01068 -198.05617 0 1668600 -198.05873 -198.05873 1.5230807 1.6808719 3.2218048 -0.33343466 -198.05873 0 1668700 -198.0588 -198.0588 -1.4485945 -1.5578784 -1.8295354 -0.95836971 -198.0588 0 1668800 -198.0588 -198.0588 0.066742126 -0.88097484 0.33620695 0.74499427 -198.0588 0 1668900 -198.05881 -198.05881 -0.11392309 -0.046348928 0.10808534 -0.40350569 -198.05881 0 1669000 -198.05881 -198.05881 -0.15910302 -0.049814064 -0.087149633 -0.34034538 -198.05881 0 1669100 -198.05881 -198.05881 -0.11302468 -0.080072602 -0.067502104 -0.19149932 -198.05881 0 1669200 -198.05881 -198.05881 -0.050390612 -0.06267114 -0.04310773 -0.045392965 -198.05881 0 1669300 -198.05881 -198.05881 -0.0022331733 -0.0067874035 -0.010559103 0.010646986 -198.05881 0 1669400 -198.05881 -198.05881 -0.079303606 -0.0640083 -0.10076256 -0.073139959 -198.05881 0 1669500 -198.05881 -198.05881 -0.11575107 -0.18596909 -0.081622508 -0.079661606 -198.05881 0 1669600 -198.05881 -198.05881 0.021336134 0.019664107 0.018533478 0.025810817 -198.05881 0 1669700 -198.05881 -198.05881 -0.02250291 -0.00814218 -0.036253831 -0.023112719 -198.05881 0 1669800 -198.05881 -198.05881 0.05110945 -0.029860128 -0.011862787 0.19505127 -198.05881 0 1669900 -198.05881 -198.05881 -0.0036889351 -0.0056689797 -0.0020494554 -0.0033483701 -198.05881 0 1670000 -198.05881 -198.05881 -0.022952815 -0.019767326 -0.019910386 -0.029180733 -198.05881 0 1670100 -198.05881 -198.05881 -0.011981402 -0.0087540613 -0.008594935 -0.01859521 -198.05881 0 1670200 -198.05881 -198.05881 -0.0037943764 -0.0081179981 -0.0010737902 -0.0021913408 -198.05881 0 1670254 -198.05881 -198.05881 -0.0011614754 0.013238014 -0.0025477187 -0.014174722 -198.05881 0 Loop time of 35.3383 on 1 procs for 1747 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.056172501 -198.05880979 -198.05880979 Force two-norm initial, final = 0.557414 8.08844e-05 Force max component initial, final = 0.517804 5.78069e-05 Final line search alpha, max atom move = 1 5.78069e-05 Iterations, force evaluations = 1747 3494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.436 | 32.436 | 32.436 | 0.0 | 91.79 Neigh | 0.90708 | 0.90708 | 0.90708 | 0.0 | 2.57 Comm | 0.55053 | 0.55053 | 0.55053 | 0.0 | 1.56 Output | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.00 Modify | 0.040348 | 0.040348 | 0.040348 | 0.0 | 0.11 Other | | 1.404 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 184 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 : 1670254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670254 -198.12316 -198.12316 -20.621738 24.612377 30.110966 -116.58856 -198.12316 0 1670300 -198.12499 -198.12499 -7.6472121 -11.137755 -10.957233 -0.84664773 -198.12499 0 1670400 -198.12531 -198.12531 1.5718094 -1.9536271 2.4169689 4.2520863 -198.12531 0 1670500 -198.12536 -198.12536 -0.17102717 -0.86975899 -1.0092749 1.3659524 -198.12536 0 1670600 -198.12539 -198.12539 0.54103272 2.5039113 -0.87846815 -0.0023449806 -198.12539 0 1670700 -198.12539 -198.12539 0.4631995 0.37433209 0.26619707 0.74906935 -198.12539 0 1670800 -198.12539 -198.12539 -0.079378551 -0.19123882 -0.19632471 0.14942788 -198.12539 0 1670900 -198.12539 -198.12539 -0.13073636 -0.28879575 -0.31844439 0.21503106 -198.12539 0 1671000 -198.12539 -198.12539 0.037118409 0.043468964 0.049293053 0.018593208 -198.12539 0 1671100 -198.12539 -198.12539 -0.29223352 -0.51714019 -0.43742936 0.077869 -198.12539 0 1671200 -198.12539 -198.12539 0.0018059536 0.0054656188 0.0061485058 -0.0061962637 -198.12539 0 1671300 -198.12539 -198.12539 0.0052775342 0.0055757668 0.012063759 -0.0018069232 -198.12539 0 1671400 -198.12539 -198.12539 -0.045840908 -0.07342544 0.013020085 -0.07711737 -198.12539 0 1671500 -198.12539 -198.12539 0.0021596349 -0.0027529506 0.0071301673 0.0021016882 -198.12539 0 1671521 -198.12539 -198.12539 -0.0021867836 -0.001747296 -0.0030723855 -0.0017406692 -198.12539 0 Loop time of 26.9175 on 1 procs for 1267 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.123158796 -198.125392539 -198.125392539 Force two-norm initial, final = 0.509672 2.8628e-05 Force max component initial, final = 0.475269 1.2521e-05 Final line search alpha, max atom move = 1 1.2521e-05 Iterations, force evaluations = 1267 2533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.722 | 23.722 | 23.722 | 0.0 | 88.13 Neigh | 1.6714 | 1.6714 | 1.6714 | 0.0 | 6.21 Comm | 0.48501 | 0.48501 | 0.48501 | 0.0 | 1.80 Output | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.00 Modify | 0.0026789 | 0.0026789 | 0.0026789 | 0.0 | 0.01 Other | | 1.036 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 330 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671521 -198.18017 -198.18017 -18.054814 9.798708 34.76814 -98.731291 -198.18017 0 1671600 -198.1817 -198.1817 0.67218647 -2.1027835 -1.7088498 5.8281927 -198.1817 0 1671700 -198.18177 -198.18177 0.96230891 2.7390425 0.57433039 -0.42644617 -198.18177 0 1671800 -198.18178 -198.18178 -0.50148363 -0.39726477 -0.50213662 -0.60504952 -198.18178 0 1671900 -198.18178 -198.18178 0.019497986 0.21006264 0.14726968 -0.29883836 -198.18178 0 1672000 -198.18178 -198.18178 -0.21630464 -0.13931994 -0.096178711 -0.41341527 -198.18178 0 1672100 -198.18178 -198.18178 -0.068292831 0.13031906 0.068605449 -0.403803 -198.18178 0 1672200 -198.18178 -198.18178 0.0095111092 0.00064933772 0.0027127249 0.025171265 -198.18178 0 1672300 -198.18178 -198.18178 -0.00064183175 0.004877287 0.0087710613 -0.015573844 -198.18178 0 1672400 -198.18178 -198.18178 -0.0097274952 -0.0088257206 -0.013800026 -0.0065567392 -198.18178 0 1672500 -198.18178 -198.18178 4.5986555e-06 1.9426149e-05 -4.7393006e-06 -8.9088201e-07 -198.18178 0 1672600 -198.18178 -198.18178 -1.5030927e-05 -1.4635291e-05 -1.5860077e-05 -1.4597414e-05 -198.18178 0 1672700 -198.18178 -198.18178 7.5205566e-09 6.7869554e-09 1.0850749e-08 4.9239653e-09 -198.18178 0 1672800 -198.18178 -198.18178 -1.5788946e-10 2.4703447e-10 1.5588004e-09 -2.2795032e-09 -198.18178 0 1672900 -198.18178 -198.18178 6.1580445e-10 -7.1118263e-10 9.7325667e-10 1.5853393e-09 -198.18178 0 1672935 -198.18178 -198.18178 1.0536404e-09 1.8987291e-09 2.6328132e-10 9.9891087e-10 -198.18178 0 Loop time of 28.8276 on 1 procs for 1414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18016838 -198.181783897 -198.181783897 Force two-norm initial, final = 0.43578 9.35559e-12 Force max component initial, final = 0.402396 7.73659e-12 Final line search alpha, max atom move = 1 7.73659e-12 Iterations, force evaluations = 1414 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.211 | 26.211 | 26.211 | 0.0 | 90.92 Neigh | 1.0461 | 1.0461 | 1.0461 | 0.0 | 3.63 Comm | 0.42926 | 0.42926 | 0.42926 | 0.0 | 1.49 Output | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.00 Modify | 0.0030487 | 0.0030487 | 0.0030487 | 0.0 | 0.01 Other | | 1.138 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 202 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672935 -198.22378 -198.22378 -15.244546 -8.1581693 40.017959 -77.593426 -198.22378 0 1673000 -198.2247 -198.2247 0.19796303 1.3717012 3.0340372 -3.8118493 -198.2247 0 1673100 -198.22476 -198.22476 -0.12286625 -0.89601971 0.035317806 0.49210316 -198.22476 0 1673200 -198.22477 -198.22477 -0.36479612 -0.56754414 -0.26292345 -0.26392076 -198.22477 0 1673300 -198.22477 -198.22477 0.005871896 0.00944929 -0.031130589 0.039296988 -198.22477 0 1673400 -198.22477 -198.22477 0.095598514 0.2804505 -0.039986449 0.046331489 -198.22477 0 1673500 -198.22477 -198.22477 0.068484808 0.049879038 0.021426368 0.13414902 -198.22477 0 1673600 -198.22477 -198.22477 0.00011969175 0.00030398128 0.00027388584 -0.00021879188 -198.22477 0 1673700 -198.22477 -198.22477 -1.9899377e-05 -1.9550944e-05 -1.9806816e-05 -2.0340371e-05 -198.22477 0 1673780 -198.22477 -198.22477 1.1976652e-09 1.0421214e-09 9.9577751e-10 1.5550967e-09 -198.22477 0 Loop time of 17.4125 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.223778551 -198.224767744 -198.224767744 Force two-norm initial, final = 0.362491 1.23698e-11 Force max component initial, final = 0.316192 6.33813e-12 Final line search alpha, max atom move = 1 6.33813e-12 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.682 | 15.682 | 15.682 | 0.0 | 90.06 Neigh | 0.91883 | 0.91883 | 0.91883 | 0.0 | 5.28 Comm | 0.24785 | 0.24785 | 0.24785 | 0.0 | 1.42 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.0018225 | 0.0018225 | 0.0018225 | 0.0 | 0.01 Other | | 0.5612 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 138 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 : 1673780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673780 -198.25195 -198.25195 -7.0402606 -23.215635 45.137582 -43.042729 -198.25195 0 1673800 -198.2523 -198.2523 -3.8144805 6.7581693 -13.008335 -5.1932762 -198.2523 0 1673900 -198.25236 -198.25236 -0.84704053 -0.75049703 -0.66501778 -1.1256068 -198.25236 0 1674000 -198.25237 -198.25237 -0.087724088 -0.40759837 0.5070041 -0.362578 -198.25237 0 1674100 -198.25237 -198.25237 -0.052286158 0.098463876 -0.12579906 -0.12952329 -198.25237 0 1674200 -198.25238 -198.25238 -0.11571629 0.3013813 -0.25783347 -0.39069669 -198.25238 0 1674300 -198.25238 -198.25238 0.23786573 0.045417433 0.051468655 0.6167111 -198.25238 0 1674400 -198.25238 -198.25238 -0.0050867466 -0.0049949273 -0.020333295 0.010067982 -198.25238 0 1674500 -198.25238 -198.25238 -0.0028550505 4.078279e-05 -0.037512742 0.028906808 -198.25238 0 1674600 -198.25238 -198.25238 -0.0014561116 0.0028587417 -0.0015641254 -0.005662951 -198.25238 0 1674700 -198.25238 -198.25238 -0.0053517479 -0.0059683534 -0.0048886634 -0.0051982269 -198.25238 0 1674800 -198.25238 -198.25238 4.1935048e-07 5.2214842e-07 8.8376545e-07 -1.4786241e-07 -198.25238 0 1674900 -198.25238 -198.25238 -4.8020438e-08 -1.0277261e-06 1.0003996e-06 -1.1673488e-07 -198.25238 0 1675000 -198.25238 -198.25238 -1.9228043e-08 -9.8253096e-09 -1.8833122e-08 -2.9025699e-08 -198.25238 0 1675035 -198.25238 -198.25238 3.2268043e-10 -5.7652843e-10 1.0953514e-09 4.4921836e-10 -198.25238 0 Loop time of 25.7174 on 1 procs for 1255 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.251949835 -198.252375384 -198.252375384 Force two-norm initial, final = 0.274002 6.63839e-12 Force max component initial, final = 0.183909 4.46139e-12 Final line search alpha, max atom move = 1 4.46139e-12 Iterations, force evaluations = 1255 2509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.378 | 23.378 | 23.378 | 0.0 | 90.90 Neigh | 0.89256 | 0.89256 | 0.89256 | 0.0 | 3.47 Comm | 0.47361 | 0.47361 | 0.47361 | 0.0 | 1.84 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.00 Modify | 0.014955 | 0.014955 | 0.014955 | 0.0 | 0.06 Other | | 0.9581 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 183 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675035 -198.26426 -198.26426 -3.0944881 -39.068719 49.421383 -19.636129 -198.26426 0 1675100 -198.26439 -198.26439 -0.040357032 -0.22621806 -0.015886901 0.12103386 -198.26439 0 1675200 -198.2644 -198.2644 -0.14553459 -0.010734719 -0.049597589 -0.37627147 -198.2644 0 1675300 -198.2644 -198.2644 -0.11631731 -0.047598674 -0.039635745 -0.26171751 -198.2644 0 1675400 -198.2644 -198.2644 0.047901956 -0.024817148 -0.031140801 0.19966382 -198.2644 0 1675500 -198.2644 -198.2644 -0.064684894 -0.129305 -0.12729497 0.062545297 -198.2644 0 1675600 -198.2644 -198.2644 -0.14289417 -0.26000086 -0.25529873 0.086617071 -198.2644 0 1675700 -198.2644 -198.2644 -0.062653999 -0.13401685 -0.13119684 0.077251698 -198.2644 0 1675800 -198.2644 -198.2644 0.052847851 0.0026315061 -0.06242542 0.21833747 -198.2644 0 1675900 -198.2644 -198.2644 -0.15771983 -0.19386656 -0.080958966 -0.19833398 -198.2644 0 1676000 -198.2644 -198.2644 0.0041764417 -0.00086381375 -5.8306559e-05 0.013451445 -198.2644 0 1676100 -198.2644 -198.2644 -0.0032672519 -0.0051249779 -0.0086678997 0.0039911218 -198.2644 0 1676200 -198.2644 -198.2644 -0.00024509839 -0.00083722333 -0.00076044378 0.00086237193 -198.2644 0 1676300 -198.2644 -198.2644 -0.0016804688 -0.001043459 -0.0025915944 -0.0014063529 -198.2644 0 1676400 -198.2644 -198.2644 -0.00028100879 -0.00021786048 -0.000319037 -0.00030612891 -198.2644 0 1676500 -198.2644 -198.2644 -7.3494797e-06 -0.00030616194 0.00044248 -0.0001583665 -198.2644 0 1676600 -198.2644 -198.2644 3.6335048e-09 -9.7258577e-09 -5.7239679e-09 2.635034e-08 -198.2644 0 1676700 -198.2644 -198.2644 9.9251591e-10 4.3290323e-10 -9.9540241e-10 3.5400469e-09 -198.2644 0 1676713 -198.2644 -198.2644 6.0458805e-11 2.3585568e-10 -2.6543594e-10 2.1095668e-10 -198.2644 0 Loop time of 33.2349 on 1 procs for 1678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.264257471 -198.264399544 -198.264399544 Force two-norm initial, final = 0.269435 1.82947e-12 Force max component initial, final = 0.201347 1.0809e-12 Final line search alpha, max atom move = 1 1.0809e-12 Iterations, force evaluations = 1678 3352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.26 | 31.26 | 31.26 | 0.0 | 94.06 Neigh | 0.15265 | 0.15265 | 0.15265 | 0.0 | 0.46 Comm | 0.41172 | 0.41172 | 0.41172 | 0.0 | 1.24 Output | 0.00076056 | 0.00076056 | 0.00076056 | 0.0 | 0.00 Modify | 0.0035288 | 0.0035288 | 0.0035288 | 0.0 | 0.01 Other | | 1.406 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1676713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676713 -198.26213 -198.26213 -0.81180262 -55.605338 50.485716 2.6842144 -198.26213 0 1676800 -198.26221 -198.26221 -0.12538641 -0.19379334 -0.16044416 -0.021921734 -198.26221 0 1676900 -198.26221 -198.26221 -0.096033112 -0.1916709 -0.20629785 0.10986941 -198.26221 0 1677000 -198.26221 -198.26221 -0.042492404 -0.092398827 -0.079159576 0.04408119 -198.26221 0 1677100 -198.26221 -198.26221 -0.045180145 0.12613978 0.019879448 -0.28155966 -198.26221 0 1677200 -198.26221 -198.26221 -0.042915418 -0.03948737 -0.052112603 -0.037146281 -198.26221 0 1677300 -198.26221 -198.26221 -0.00099964635 -0.0097745291 0.01353474 -0.0067591498 -198.26221 0 1677400 -198.26221 -198.26221 0.0049620616 0.0039379062 0.0047538962 0.0061943824 -198.26221 0 1677500 -198.26221 -198.26221 9.0893734e-05 0.0048434291 -0.0041335815 -0.00043716645 -198.26221 0 1677591 -198.26221 -198.26221 -0.00093952358 -0.0011602588 -0.00076674337 -0.00089156855 -198.26221 0 Loop time of 17.2835 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.262130132 -198.262210864 -198.262210864 Force two-norm initial, final = 0.3062 7.73723e-06 Force max component initial, final = 0.226512 4.72799e-06 Final line search alpha, max atom move = 1 4.72799e-06 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.427 | 16.427 | 16.427 | 0.0 | 95.05 Neigh | 0.026297 | 0.026297 | 0.026297 | 0.0 | 0.15 Comm | 0.24951 | 0.24951 | 0.24951 | 0.0 | 1.44 Output | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.00 Modify | 0.001858 | 0.001858 | 0.001858 | 0.0 | 0.01 Other | | 0.5783 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 1677591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677591 -198.24838 -198.24838 4.6886109 -62.432659 51.678158 24.820333 -198.24838 0 1677600 -198.24853 -198.24853 -0.20292868 0.30877397 1.1335976 -2.0511576 -198.24853 0 1677700 -198.24857 -198.24857 -0.36912622 -0.50203952 0.014973662 -0.6203128 -198.24857 0 1677800 -198.24857 -198.24857 0.12139166 0.029947716 0.030612323 0.30361495 -198.24857 0 1677900 -198.24857 -198.24857 0.15552618 0.06398074 0.082584191 0.3200136 -198.24857 0 1678000 -198.24857 -198.24857 -0.11751831 -0.35814527 -0.22627371 0.23186406 -198.24857 0 1678100 -198.24857 -198.24857 0.0018973769 -0.043933229 -0.038419623 0.088044982 -198.24857 0 1678200 -198.24857 -198.24857 0.0024299706 0.0038585793 0.0029128473 0.00051848528 -198.24857 0 1678300 -198.24857 -198.24857 0.00032652467 -0.0027394754 0.0031742753 0.0005447741 -198.24857 0 1678348 -198.24857 -198.24857 -0.00015059507 -0.0011471842 -0.00021959838 0.00091499736 -198.24857 0 Loop time of 15.1914 on 1 procs for 757 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.248382762 -198.248570092 -198.248570092 Force two-norm initial, final = 0.345879 6.22356e-06 Force max component initial, final = 0.254321 4.67508e-06 Final line search alpha, max atom move = 1 4.67508e-06 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.277 | 14.277 | 14.277 | 0.0 | 93.98 Neigh | 0.16049 | 0.16049 | 0.16049 | 0.0 | 1.06 Comm | 0.18223 | 0.18223 | 0.18223 | 0.0 | 1.20 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.01 Other | | 0.5695 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 44 Dangerous builds = 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 : 1678348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678348 -198.22678 -198.22678 6.4675643 -67.214584 49.288618 37.328659 -198.22678 0 1678400 -198.22708 -198.22708 4.5278862 5.3722824 6.3593379 1.8520383 -198.22708 0 1678500 -198.2271 -198.2271 0.59414264 2.2214384 -0.50531231 0.066301863 -198.2271 0 1678600 -198.2271 -198.2271 0.20779134 0.21556059 0.30846574 0.099347705 -198.2271 0 1678700 -198.2271 -198.2271 -0.0083595109 -0.001336001 -0.0046278314 -0.0191147 -198.2271 0 1678800 -198.2271 -198.2271 0.013264363 0.012048573 0.012066065 0.01567845 -198.2271 0 1678900 -198.2271 -198.2271 0.012529386 0.024722004 0.020138151 -0.0072719952 -198.2271 0 1679000 -198.2271 -198.2271 -0.0030958934 -0.0049327082 -0.00028362107 -0.0040713509 -198.2271 0 1679054 -198.2271 -198.2271 -2.7289154e-07 1.1683909e-06 -4.9922216e-07 -1.4878433e-06 -198.2271 0 Loop time of 14.7471 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.226775026 -198.227100751 -198.227100751 Force two-norm initial, final = 0.37337 4.57233e-07 Force max component initial, final = 0.27381 9.10736e-08 Final line search alpha, max atom move = 0.5 4.55368e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.261 | 13.261 | 13.261 | 0.0 | 89.92 Neigh | 0.72084 | 0.72084 | 0.72084 | 0.0 | 4.89 Comm | 0.2165 | 0.2165 | 0.2165 | 0.0 | 1.47 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0097306 | 0.0097306 | 0.0097306 | 0.0 | 0.07 Other | | 0.539 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 136 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679054 -198.20103 -198.20103 9.1629996 -64.843463 45.384507 46.947955 -198.20103 0 1679100 -198.20141 -198.20141 -1.5127067 -5.1025697 -1.5245893 2.0890388 -198.20141 0 1679200 -198.20144 -198.20144 0.76873015 -0.54095185 0.13887302 2.7082693 -198.20144 0 1679300 -198.20145 -198.20145 -1.264592 -1.9912439 -1.8900246 0.087492314 -198.20145 0 1679400 -198.20146 -198.20146 -0.0203618 0.16837225 0.30033949 -0.52979714 -198.20146 0 1679500 -198.20146 -198.20146 -0.01062208 0.052560488 -0.0058374017 -0.078589326 -198.20146 0 1679600 -198.20146 -198.20146 0.041684163 0.059149041 0.030187823 0.035715625 -198.20146 0 1679700 -198.20146 -198.20146 0.018107806 0.049075955 0.058233383 -0.05298592 -198.20146 0 1679800 -198.20146 -198.20146 0.017752237 0.026262508 0.0033448149 0.023649387 -198.20146 0 1679900 -198.20146 -198.20146 -0.00042655612 0.00071081152 -0.0012106788 -0.00077980104 -198.20146 0 1680000 -198.20146 -198.20146 -2.8288386e-05 -1.6830338e-05 -2.6328234e-05 -4.1706586e-05 -198.20146 0 1680100 -198.20146 -198.20146 9.6571037e-06 4.4782727e-06 5.7581969e-05 -3.308893e-05 -198.20146 0 1680116 -198.20146 -198.20146 -2.5345093e-08 5.7789695e-07 -3.5676957e-07 -2.9716266e-07 -198.20146 0 Loop time of 22.7802 on 1 procs for 1062 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.201028658 -198.201456392 -198.201456392 Force two-norm initial, final = 0.376789 2.11505e-08 Force max component initial, final = 0.264165 4.20169e-09 Final line search alpha, max atom move = 0.5 2.10084e-09 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.068 | 20.068 | 20.068 | 0.0 | 88.09 Neigh | 1.498 | 1.498 | 1.498 | 0.0 | 6.58 Comm | 0.40494 | 0.40494 | 0.40494 | 0.0 | 1.78 Output | 0.00048566 | 0.00048566 | 0.00048566 | 0.0 | 0.00 Modify | 0.010489 | 0.010489 | 0.010489 | 0.0 | 0.05 Other | | 0.7982 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 294 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680116 -198.17472 -198.17472 9.6818472 -58.280241 39.252374 48.073409 -198.17472 0 1680200 -198.17513 -198.17513 1.4168265 2.0806609 1.950825 0.21899352 -198.17513 0 1680300 -198.17514 -198.17514 -1.0902539 -1.7529488 -1.2415455 -0.27626746 -198.17514 0 1680400 -198.17514 -198.17514 -0.24257161 0.098145387 0.02895701 -0.85481724 -198.17514 0 1680500 -198.17514 -198.17514 -0.37417613 -0.45938776 -0.44471833 -0.21842231 -198.17514 0 1680600 -198.17514 -198.17514 0.11935896 0.049048151 0.074657804 0.23437093 -198.17514 0 1680700 -198.17514 -198.17514 0.021681159 0.014244813 0.0073289781 0.043469686 -198.17514 0 1680800 -198.17514 -198.17514 0.0058056417 -0.0045960379 0.0039251646 0.018087798 -198.17514 0 1680900 -198.17514 -198.17514 -0.0001936209 -0.00015577804 -0.00022222805 -0.00020285661 -198.17514 0 1680990 -198.17514 -198.17514 4.0065878e-06 -8.2183533e-06 -1.4009056e-05 3.4247173e-05 -198.17514 0 Loop time of 18.6616 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.17472496 -198.17514429 -198.17514429 Force two-norm initial, final = 0.349021 1.68058e-07 Force max component initial, final = 0.237447 1.39517e-07 Final line search alpha, max atom move = 1 1.39517e-07 Iterations, force evaluations = 874 1747 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.259 | 16.259 | 16.259 | 0.0 | 87.13 Neigh | 1.3457 | 1.3457 | 1.3457 | 0.0 | 7.21 Comm | 0.24771 | 0.24771 | 0.24771 | 0.0 | 1.33 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0018866 | 0.0018866 | 0.0018866 | 0.0 | 0.01 Other | | 0.8067 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 238 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680990 -198.15086 -198.15086 7.8974591 -49.713972 31.98864 41.417709 -198.15086 0 1681000 -198.15109 -198.15109 -5.8485821 -2.9996991 -6.4723396 -8.0737075 -198.15109 0 1681100 -198.15119 -198.15119 -1.4586103 -1.9204812 -1.0472294 -1.4081204 -198.15119 0 1681200 -198.15119 -198.15119 -0.26207844 -0.32980681 -0.47880934 0.022380842 -198.15119 0 1681300 -198.15119 -198.15119 -0.024199192 -0.010690429 -0.093728072 0.031820925 -198.15119 0 1681400 -198.15119 -198.15119 -0.24405856 -0.23362707 -0.24091764 -0.25763096 -198.15119 0 1681500 -198.15119 -198.15119 -0.0007614425 0.015170859 0.00052663754 -0.017981824 -198.15119 0 1681549 -198.15119 -198.15119 -0.0023782396 -0.010604969 0.0052981082 -0.0018278581 -198.15119 0 Loop time of 11.6655 on 1 procs for 559 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.150862387 -198.151193509 -198.151193509 Force two-norm initial, final = 0.296201 4.9003e-05 Force max component initial, final = 0.202563 4.32256e-05 Final line search alpha, max atom move = 1 4.32256e-05 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.428 | 10.428 | 10.428 | 0.0 | 89.39 Neigh | 0.6207 | 0.6207 | 0.6207 | 0.0 | 5.32 Comm | 0.19066 | 0.19066 | 0.19066 | 0.0 | 1.63 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.00 Modify | 0.013438 | 0.013438 | 0.013438 | 0.0 | 0.12 Other | | 0.4122 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 112 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 : 1681549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681549 -198.13173 -198.13173 5.849135 -38.099685 22.418271 33.228819 -198.13173 0 1681600 -198.13192 -198.13192 -0.78078108 0.81753531 -0.62587686 -2.5340017 -198.13192 0 1681700 -198.13193 -198.13193 0.76991789 0.8272115 0.8253909 0.65715126 -198.13193 0 1681800 -198.13194 -198.13194 -0.12790289 -0.10186534 -0.068338369 -0.21350496 -198.13194 0 1681900 -198.13194 -198.13194 0.016755187 0.01871465 0.014912716 0.016638195 -198.13194 0 1682000 -198.13194 -198.13194 0.001711597 0.0053521095 0.0093981709 -0.0096154895 -198.13194 0 1682100 -198.13194 -198.13194 -0.010965509 -0.0066590057 -0.011731205 -0.014506316 -198.13194 0 1682200 -198.13194 -198.13194 0.0010790783 0.0029356837 0.00071755373 -0.00041600241 -198.13194 0 1682299 -198.13194 -198.13194 0.00011328463 6.66096e-05 0.0001428945 0.0001303498 -198.13194 0 Loop time of 15.2575 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.131727273 -198.131936351 -198.131936351 Force two-norm initial, final = 0.227111 4.79708e-06 Force max component initial, final = 0.155251 1.01399e-06 Final line search alpha, max atom move = 1 1.01399e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.975 | 13.975 | 13.975 | 0.0 | 91.60 Neigh | 0.51826 | 0.51826 | 0.51826 | 0.0 | 3.40 Comm | 0.22689 | 0.22689 | 0.22689 | 0.0 | 1.49 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.01373 | 0.01373 | 0.01373 | 0.0 | 0.09 Other | | 0.5229 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 89 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682299 -198.11896 -198.11896 3.4989097 -25.577733 13.763615 22.310847 -198.11896 0 1682300 -198.11898 -198.11898 -3.6877224 -3.346889 0.72145555 -8.4377338 -198.11898 0 1682400 -198.11905 -198.11905 -0.15895304 0.040261502 -0.33912522 -0.17799541 -198.11905 0 1682500 -198.11905 -198.11905 0.00010922148 0.063214929 0.074691825 -0.13757909 -198.11905 0 1682600 -198.11905 -198.11905 -0.014935899 -0.04523275 -0.023079073 0.023504125 -198.11905 0 1682700 -198.11905 -198.11905 -0.00011287859 3.0378557e-05 -0.00014643631 -0.00022257802 -198.11905 0 1682800 -198.11905 -198.11905 2.7028875e-06 -1.9209613e-05 -9.6816424e-06 3.6999917e-05 -198.11905 0 1682900 -198.11905 -198.11905 2.1245547e-07 3.5163256e-06 -6.000147e-07 -2.2789445e-06 -198.11905 0 1683000 -198.11905 -198.11905 -4.642771e-09 -1.0549968e-08 -4.0093217e-09 6.3097642e-10 -198.11905 0 1683100 -198.11905 -198.11905 -4.9305268e-10 1.6093137e-09 -1.6590762e-09 -1.4293956e-09 -198.11905 0 1683131 -198.11905 -198.11905 -8.9504742e-10 -1.0803415e-09 -1.1309632e-09 -4.7383762e-10 -198.11905 0 Loop time of 16.6574 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.118962776 -198.119054646 -198.119054646 Force two-norm initial, final = 0.150446 1.01804e-11 Force max component initial, final = 0.104232 4.60858e-12 Final line search alpha, max atom move = 1 4.60858e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.577 | 15.577 | 15.577 | 0.0 | 93.51 Neigh | 0.24344 | 0.24344 | 0.24344 | 0.0 | 1.46 Comm | 0.2694 | 0.2694 | 0.2694 | 0.0 | 1.62 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0017507 | 0.0017507 | 0.0017507 | 0.0 | 0.01 Other | | 0.5657 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1683131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683131 -198.11358 -198.11358 0.79756404 -10.63934 5.6048364 7.4271953 -198.11358 0 1683200 -198.1136 -198.1136 0.21995872 0.49714788 0.12611625 0.036612014 -198.1136 0 1683300 -198.1136 -198.1136 -0.0065099508 -0.01783791 -0.11184394 0.110152 -198.1136 0 1683400 -198.1136 -198.1136 -0.0014112321 -0.0019220355 -9.9666672e-06 -0.0023016942 -198.1136 0 1683500 -198.1136 -198.1136 0.00077915474 0.00087035365 0.00082893637 0.0006381742 -198.1136 0 1683534 -198.1136 -198.1136 5.4142817e-06 1.4560171e-05 -4.6550423e-06 6.3377165e-06 -198.1136 0 Loop time of 8.07876 on 1 procs for 403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.113582654 -198.113598932 -198.113598932 Force two-norm initial, final = 0.0582096 3.70607e-07 Force max component initial, final = 0.0433578 9.92004e-08 Final line search alpha, max atom move = 0.5 4.96002e-08 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4311 | 7.4311 | 7.4311 | 0.0 | 91.98 Neigh | 0.12341 | 0.12341 | 0.12341 | 0.0 | 1.53 Comm | 0.13344 | 0.13344 | 0.13344 | 0.0 | 1.65 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.00 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.01 Other | | 0.3898 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 18 Dangerous builds = 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 : 1683534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683534 -198.11621 -198.11621 0.064222332 4.7345003 -2.8381909 -1.7036424 -198.11621 0 1683600 -198.11622 -198.11622 -0.2814035 -0.53292288 -0.20204963 -0.10923798 -198.11622 0 1683700 -198.11622 -198.11622 0.0060640781 0.0060493844 0.011417473 0.00072537682 -198.11622 0 1683800 -198.11622 -198.11622 -0.00033238293 -0.0010795545 0.0042622106 -0.0041798049 -198.11622 0 1683900 -198.11622 -198.11622 -0.00057886144 -0.00036886802 -0.00043448026 -0.00093323604 -198.11622 0 1684000 -198.11622 -198.11622 5.6561296e-06 -1.0112481e-05 1.344e-06 2.573687e-05 -198.11622 0 1684042 -198.11622 -198.11622 5.976313e-07 3.8111419e-07 1.2559734e-06 1.5580626e-07 -198.11622 0 Loop time of 10.0482 on 1 procs for 508 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.116213509 -198.116217608 -198.116217608 Force two-norm initial, final = 0.0239732 1.67681e-08 Force max component initial, final = 0.0192944 5.11852e-09 Final line search alpha, max atom move = 1 5.11852e-09 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3241 | 9.3241 | 9.3241 | 0.0 | 92.79 Neigh | 0.050792 | 0.050792 | 0.050792 | 0.0 | 0.51 Comm | 0.19767 | 0.19767 | 0.19767 | 0.0 | 1.97 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.00 Modify | 0.0010846 | 0.0010846 | 0.0010846 | 0.0 | 0.01 Other | | 0.4743 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 10 Dangerous builds = 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 : 1684042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684042 -198.12658 -198.12658 -3.5629171 19.066063 -11.739948 -18.014866 -198.12658 0 1684100 -198.12664 -198.12664 0.05726804 1.7680293 -1.8978424 0.30161714 -198.12664 0 1684200 -198.12664 -198.12664 0.17732197 0.11110832 0.38727835 0.033579227 -198.12664 0 1684300 -198.12664 -198.12664 -0.14097849 0.001258545 -0.182705 -0.24148901 -198.12664 0 1684400 -198.12664 -198.12664 -0.21123406 -0.1492773 -0.26128043 -0.22314444 -198.12664 0 1684500 -198.12664 -198.12664 -0.0024296894 -0.0053358764 0.0016265682 -0.0035797599 -198.12664 0 1684600 -198.12664 -198.12664 -1.8122869e-05 -1.6472138e-05 -2.1430375e-05 -1.6466096e-05 -198.12664 0 1684700 -198.12664 -198.12664 2.8024917e-08 2.5772162e-06 -3.1365789e-06 6.4343746e-07 -198.12664 0 1684711 -198.12664 -198.12664 3.6825413e-08 4.5854789e-07 -3.8680475e-07 3.8733095e-08 -198.12664 0 Loop time of 13.4709 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.126584728 -198.126642819 -198.126642819 Force two-norm initial, final = 0.118043 8.41665e-09 Force max component initial, final = 0.0776993 1.87731e-09 Final line search alpha, max atom move = 1 1.87731e-09 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.562 | 12.562 | 12.562 | 0.0 | 93.25 Neigh | 0.24558 | 0.24558 | 0.24558 | 0.0 | 1.82 Comm | 0.090002 | 0.090002 | 0.090002 | 0.0 | 0.67 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.013793 | 0.013793 | 0.013793 | 0.0 | 0.10 Other | | 0.5593 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 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 : 1684711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684711 -198.14379 -198.14379 -5.5261744 32.018763 -19.915565 -28.681721 -198.14379 0 1684800 -198.14394 -198.14394 0.72195068 0.77895529 0.89262535 0.49427139 -198.14394 0 1684900 -198.14395 -198.14395 -0.027533447 -0.0067195639 0.010578306 -0.086459083 -198.14395 0 1685000 -198.14395 -198.14395 -0.018281023 -0.080600456 -0.029970213 0.0557276 -198.14395 0 1685100 -198.14395 -198.14395 -0.00051545199 -0.00311686 0.00029910419 0.0012713999 -198.14395 0 1685200 -198.14395 -198.14395 3.7525986e-06 1.0553784e-05 5.0436581e-05 -4.9732569e-05 -198.14395 0 1685300 -198.14395 -198.14395 1.0100374e-06 -2.1004419e-06 1.5365178e-06 3.5940361e-06 -198.14395 0 1685400 -198.14395 -198.14395 -6.3465532e-08 -7.4446168e-08 2.4871286e-08 -1.4082171e-07 -198.14395 0 1685421 -198.14395 -198.14395 -9.5839657e-08 -2.9916883e-08 -1.3404442e-07 -1.2355767e-07 -198.14395 0 Loop time of 14.3815 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.143787811 -198.143947173 -198.143947173 Force two-norm initial, final = 0.194597 7.62334e-10 Force max component initial, final = 0.130481 5.46281e-10 Final line search alpha, max atom move = 1 5.46281e-10 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.172 | 13.172 | 13.172 | 0.0 | 91.59 Neigh | 0.40495 | 0.40495 | 0.40495 | 0.0 | 2.82 Comm | 0.16125 | 0.16125 | 0.16125 | 0.0 | 1.12 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.013722 | 0.013722 | 0.013722 | 0.0 | 0.10 Other | | 0.6292 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 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 : 1685421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685421 -198.16645 -198.16645 -7.5322806 44.034866 -27.905589 -38.72612 -198.16645 0 1685500 -198.16672 -198.16672 -3.6347576 -4.7416781 -4.2057319 -1.9568626 -198.16672 0 1685600 -198.16673 -198.16673 0.4690398 0.92208551 0.95802072 -0.47298681 -198.16673 0 1685700 -198.16673 -198.16673 -0.092573939 -0.024493441 -0.051523479 -0.2017049 -198.16673 0 1685800 -198.16673 -198.16673 -0.026390703 -0.024350617 -0.0094114118 -0.045410078 -198.16673 0 1685900 -198.16673 -198.16673 0.024285148 -0.020884189 0.075896425 0.017843207 -198.16673 0 1686000 -198.16673 -198.16673 -0.0016207377 -0.028644742 -0.0010744223 0.024856952 -198.16673 0 1686100 -198.16673 -198.16673 -0.00042380397 0.0048563824 -0.0075511555 0.0014233612 -198.16673 0 1686200 -198.16673 -198.16673 0.00055220526 0.0010194309 5.4124916e-06 0.00063177236 -198.16673 0 1686300 -198.16673 -198.16673 -0.0002390971 0.0012193846 -0.00011025437 -0.0018264215 -198.16673 0 1686400 -198.16673 -198.16673 -4.3051096e-06 2.1343304e-05 0.00017103048 -0.00020528912 -198.16673 0 1686500 -198.16673 -198.16673 9.3288633e-06 1.4805025e-05 2.7328772e-06 1.0448687e-05 -198.16673 0 1686561 -198.16673 -198.16673 -1.4306568e-10 -9.6977217e-08 7.5799159e-08 2.0748861e-08 -198.16673 0 Loop time of 22.9604 on 1 procs for 1140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.166446007 -198.166726286 -198.166726286 Force two-norm initial, final = 0.266555 5.14823e-10 Force max component initial, final = 0.179438 3.9505e-10 Final line search alpha, max atom move = 1 3.9505e-10 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.106 | 21.106 | 21.106 | 0.0 | 91.93 Neigh | 0.54571 | 0.54571 | 0.54571 | 0.0 | 2.38 Comm | 0.39495 | 0.39495 | 0.39495 | 0.0 | 1.72 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.0023992 | 0.0023992 | 0.0023992 | 0.0 | 0.01 Other | | 0.9104 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 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 : 1686561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686561 -198.19246 -198.19246 -9.8264609 52.887333 -35.609519 -46.757197 -198.19246 0 1686600 -198.19281 -198.19281 0.28696399 2.5990376 0.68139958 -2.4195453 -198.19281 0 1686700 -198.19284 -198.19284 0.7743779 0.83881648 0.80828551 0.67603171 -198.19284 0 1686800 -198.19285 -198.19285 -0.0071911251 -0.33400247 -0.082212773 0.39464186 -198.19285 0 1686900 -198.19285 -198.19285 0.15000799 0.14466117 0.28083671 0.024526073 -198.19285 0 1687000 -198.19285 -198.19285 -0.10205613 -0.10247805 -0.1066674 -0.097022928 -198.19285 0 1687100 -198.19285 -198.19285 -0.021167873 -0.0052883581 0.0024681339 -0.060683396 -198.19285 0 1687200 -198.19285 -198.19285 0.00030498436 0.012175277 -0.0051617632 -0.0060985605 -198.19285 0 1687300 -198.19285 -198.19285 -4.7765942e-06 -1.8456326e-05 -0.00030037116 0.0003044977 -198.19285 0 1687362 -198.19285 -198.19285 1.719383e-06 6.3696833e-06 -1.6482267e-07 -1.0467117e-06 -198.19285 0 Loop time of 16.8876 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192460822 -198.192849859 -198.192849859 Force two-norm initial, final = 0.324257 3.67392e-08 Force max component initial, final = 0.215496 2.59439e-08 Final line search alpha, max atom move = 1 2.59439e-08 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.161 | 15.161 | 15.161 | 0.0 | 89.77 Neigh | 0.95643 | 0.95643 | 0.95643 | 0.0 | 5.66 Comm | 0.18308 | 0.18308 | 0.18308 | 0.0 | 1.08 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0017242 | 0.0017242 | 0.0017242 | 0.0 | 0.01 Other | | 0.5854 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 186 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 : 1687362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687362 -198.21905 -198.21905 -8.3682421 61.916222 -40.952022 -46.068926 -198.21905 0 1687400 -198.21941 -198.21941 0.42544744 0.96108144 -3.2566824 3.5719433 -198.21941 0 1687500 -198.21945 -198.21945 -1.7801788 -1.3582887 -4.0413144 0.059066658 -198.21945 0 1687600 -198.21947 -198.21947 0.048627572 0.066165532 -0.040225049 0.11994223 -198.21947 0 1687700 -198.21947 -198.21947 -0.14167732 -0.057429286 -0.085862424 -0.28174025 -198.21947 0 1687800 -198.21947 -198.21947 0.0099774289 0.042840407 0.01143175 -0.02433987 -198.21947 0 1687900 -198.21947 -198.21947 0.0049821369 0.0025339534 0.0037373112 0.0086751459 -198.21947 0 1688000 -198.21947 -198.21947 -0.037178436 -0.040486427 -0.031105381 -0.039943501 -198.21947 0 1688100 -198.21947 -198.21947 0.0057753957 0.0078926039 0.0039124725 0.0055211107 -198.21947 0 1688200 -198.21947 -198.21947 9.4575343e-07 -9.3254893e-05 4.8921996e-05 4.7170157e-05 -198.21947 0 1688300 -198.21947 -198.21947 1.3011852e-07 1.4506295e-07 1.8142899e-07 6.386361e-08 -198.21947 0 1688332 -198.21947 -198.21947 3.4787661e-06 3.4489213e-06 4.5342661e-06 2.4531109e-06 -198.21947 0 Loop time of 20.4853 on 1 procs for 970 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.219048021 -198.219468679 -198.219468679 Force two-norm initial, final = 0.357916 2.52922e-08 Force max component initial, final = 0.252264 1.84771e-08 Final line search alpha, max atom move = 1 1.84771e-08 Iterations, force evaluations = 970 1939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.208 | 18.208 | 18.208 | 0.0 | 88.89 Neigh | 1.2198 | 1.2198 | 1.2198 | 0.0 | 5.95 Comm | 0.27696 | 0.27696 | 0.27696 | 0.0 | 1.35 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.026527 | 0.026527 | 0.026527 | 0.0 | 0.13 Other | | 0.7531 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 218 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688332 -198.2429 -198.2429 -6.382995 65.25169 -45.814776 -38.585899 -198.2429 0 1688400 -198.24325 -198.24325 -0.43796717 -0.24756987 -0.58292237 -0.48340928 -198.24325 0 1688500 -198.24326 -198.24326 -0.13344096 -0.14501047 -0.091314191 -0.16399822 -198.24326 0 1688600 -198.24326 -198.24326 -0.051633583 0.027486845 -0.034907698 -0.1474799 -198.24326 0 1688700 -198.24326 -198.24326 0.0070101689 -0.016978426 0.017542 0.020466932 -198.24326 0 1688800 -198.24326 -198.24326 -0.01300918 -0.00092802719 -0.021095306 -0.017004206 -198.24326 0 1688900 -198.24326 -198.24326 0.000288681 0.00023922557 0.0002786992 0.00034811822 -198.24326 0 1689000 -198.24326 -198.24326 3.1624678e-05 7.535829e-05 -2.6574259e-06 2.217317e-05 -198.24326 0 1689038 -198.24326 -198.24326 2.712088e-08 8.9861622e-08 1.2766565e-08 -2.1265548e-08 -198.24326 0 Loop time of 14.6387 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.242901694 -198.243264497 -198.243264497 Force two-norm initial, final = 0.362398 1.05784e-08 Force max component initial, final = 0.265832 2.05929e-09 Final line search alpha, max atom move = 0.5 1.02965e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.184 | 13.184 | 13.184 | 0.0 | 90.06 Neigh | 0.74068 | 0.74068 | 0.74068 | 0.0 | 5.06 Comm | 0.1577 | 0.1577 | 0.1577 | 0.0 | 1.08 Output | 0.012518 | 0.012518 | 0.012518 | 0.0 | 0.09 Modify | 0.0014741 | 0.0014741 | 0.0014741 | 0.0 | 0.01 Other | | 0.5428 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 120 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 : 1689038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689038 -198.26025 -198.26025 -6.7537114 61.079049 -50.277672 -31.062511 -198.26025 0 1689100 -198.26048 -198.26048 2.033778 0.64834576 5.3178991 0.13508924 -198.26048 0 1689200 -198.2605 -198.2605 0.066461864 0.27123108 0.47338299 -0.54522848 -198.2605 0 1689300 -198.2605 -198.2605 0.31066235 0.51308183 0.42585948 -0.0069542755 -198.2605 0 1689400 -198.2605 -198.2605 -0.000357625 0.038126164 -0.082054575 0.042855536 -198.2605 0 1689500 -198.2605 -198.2605 -0.04586439 -0.0060910702 -0.050587221 -0.08091488 -198.2605 0 1689600 -198.2605 -198.2605 0.082712836 0.011320409 0.080496871 0.15632123 -198.2605 0 1689700 -198.2605 -198.2605 -0.019094836 -0.013355119 -0.0082300213 -0.035699368 -198.2605 0 1689800 -198.2605 -198.2605 -0.00097501866 0.0081553344 0.0015311867 -0.012611577 -198.2605 0 1689900 -198.2605 -198.2605 0.045052449 0.0050841155 0.062471384 0.067601847 -198.2605 0 1690000 -198.2605 -198.2605 0.002247612 0.0011525566 0.0080126043 -0.0024223249 -198.2605 0 1690100 -198.2605 -198.2605 0.00098590904 0.001006408 0.00097990374 0.00097141536 -198.2605 0 1690200 -198.2605 -198.2605 -1.9398368e-05 -6.8659645e-05 -4.1635998e-05 5.2100539e-05 -198.2605 0 1690300 -198.2605 -198.2605 -1.4784568e-06 -3.6025056e-05 -2.2453588e-05 5.4043274e-05 -198.2605 0 1690400 -198.2605 -198.2605 -1.4973264e-05 -0.00013033775 -2.8612312e-05 0.00011403027 -198.2605 0 1690500 -198.2605 -198.2605 6.854609e-06 3.8653766e-05 1.8224298e-05 -3.6314238e-05 -198.2605 0 1690600 -198.2605 -198.2605 1.4232342e-07 7.2709542e-08 7.2665386e-08 2.8159534e-07 -198.2605 0 1690700 -198.2605 -198.2605 -2.678678e-09 -1.4393908e-10 -9.3274314e-09 1.4353366e-09 -198.2605 0 1690718 -198.2605 -198.2605 -2.292547e-10 1.5504293e-10 -6.3541225e-10 -2.0739477e-10 -198.2605 0 Loop time of 33.6431 on 1 procs for 1680 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.260254979 -198.260498927 -198.260498927 Force two-norm initial, final = 0.347112 4.07431e-12 Force max component initial, final = 0.248815 2.58913e-12 Final line search alpha, max atom move = 1 2.58913e-12 Iterations, force evaluations = 1680 3358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.97 | 30.97 | 30.97 | 0.0 | 92.05 Neigh | 0.59057 | 0.59057 | 0.59057 | 0.0 | 1.76 Comm | 0.58556 | 0.58556 | 0.58556 | 0.0 | 1.74 Output | 0.00075579 | 0.00075579 | 0.00075579 | 0.0 | 0.00 Modify | 0.015819 | 0.015819 | 0.015819 | 0.0 | 0.05 Other | | 1.48 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 97 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 : 1690718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690718 -198.26737 -198.26737 -2.1564845 57.252593 -51.415657 -12.30639 -198.26737 0 1690800 -198.26748 -198.26748 -0.36179328 -0.20574366 -0.47717773 -0.40245846 -198.26748 0 1690900 -198.26748 -198.26748 0.36656863 0.59890015 0.52412086 -0.023315117 -198.26748 0 1691000 -198.26748 -198.26748 -0.025158554 -0.30841445 -0.14235371 0.37529249 -198.26748 0 1691100 -198.26748 -198.26748 0.18327035 -0.03130436 0.12502564 0.45608976 -198.26748 0 1691200 -198.26748 -198.26748 -0.027184442 -0.050763953 -0.13629122 0.10550185 -198.26748 0 1691300 -198.26748 -198.26748 -0.020440039 -0.021075734 -0.0028433465 -0.037401035 -198.26748 0 1691400 -198.26748 -198.26748 -0.00064418567 0.0029043088 -0.0083152852 0.0034784194 -198.26748 0 1691500 -198.26748 -198.26748 0.010281014 0.010295526 0.0087503169 0.011797197 -198.26748 0 1691600 -198.26748 -198.26748 0.0045868415 0.010574544 0.0009301612 0.0022558191 -198.26748 0 1691700 -198.26748 -198.26748 3.2205827e-05 0.00010268285 -6.4456661e-05 5.8391294e-05 -198.26748 0 1691800 -198.26748 -198.26748 8.1904611e-08 1.9027712e-07 -3.3053492e-08 8.8490202e-08 -198.26748 0 1691900 -198.26748 -198.26748 -6.6396045e-09 -1.5935392e-08 -2.1401062e-08 1.741764e-08 -198.26748 0 1692000 -198.26748 -198.26748 3.2572236e-11 9.0908763e-11 1.6255158e-10 -1.5574364e-10 -198.26748 0 1692022 -198.26748 -198.26748 -1.328618e-09 -7.4092146e-10 -1.6126174e-09 -1.6323151e-09 -198.26748 0 Loop time of 25.8387 on 1 procs for 1304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.267368071 -198.267477358 -198.267477358 Force two-norm initial, final = 0.31763 9.9158e-12 Force max component initial, final = 0.233213 6.64928e-12 Final line search alpha, max atom move = 1 6.64928e-12 Iterations, force evaluations = 1304 2607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.619 | 24.619 | 24.619 | 0.0 | 95.28 Neigh | 0.11132 | 0.11132 | 0.11132 | 0.0 | 0.43 Comm | 0.29114 | 0.29114 | 0.29114 | 0.0 | 1.13 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.00 Modify | 0.0027587 | 0.0027587 | 0.0027587 | 0.0 | 0.01 Other | | 0.8139 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692022 -198.26094 -198.26094 2.2247565 47.593699 -50.484104 9.5646748 -198.26094 0 1692100 -198.26103 -198.26103 0.56639631 0.44837443 0.43484365 0.81597086 -198.26103 0 1692200 -198.26103 -198.26103 0.26104073 0.052480745 0.10787873 0.62276271 -198.26103 0 1692300 -198.26103 -198.26103 0.23714423 0.095043812 0.0669171 0.54947178 -198.26103 0 1692400 -198.26103 -198.26103 0.012642998 0.037014624 0.035083216 -0.034168846 -198.26103 0 1692500 -198.26103 -198.26103 0.034731535 0.052364967 0.052687746 -0.00085810855 -198.26103 0 1692600 -198.26103 -198.26103 0.022618035 0.042779307 0.044150502 -0.019075704 -198.26103 0 1692700 -198.26103 -198.26103 0.005433782 0.032409344 0.038847535 -0.054955533 -198.26103 0 1692800 -198.26103 -198.26103 0.021136089 -0.015244343 0.025169418 0.053483192 -198.26103 0 1692900 -198.26103 -198.26103 -0.0026789396 -0.0029078751 -0.0018653096 -0.0032636342 -198.26103 0 1693000 -198.26103 -198.26103 -0.0019379796 -0.0034133842 -0.0013722809 -0.0010282739 -198.26103 0 1693100 -198.26103 -198.26103 0.009630939 0.014279082 0.016681224 -0.0020674895 -198.26103 0 1693200 -198.26103 -198.26103 0.00069420857 0.0011486129 0.00013785051 0.00079616226 -198.26103 0 1693300 -198.26103 -198.26103 -5.1283583e-05 7.0448516e-05 -0.00022606064 1.7613712e-06 -198.26103 0 1693308 -198.26103 -198.26103 -0.00019519917 0.00020545455 -0.0004848559 -0.00030619616 -198.26103 0 Loop time of 25.4872 on 1 procs for 1286 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.260942388 -198.261031999 -198.261031999 Force two-norm initial, final = 0.28549 2.49377e-06 Force max component initial, final = 0.205639 1.97568e-06 Final line search alpha, max atom move = 1 1.97568e-06 Iterations, force evaluations = 1286 2571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.06 | 24.06 | 24.06 | 0.0 | 94.40 Neigh | 0.041348 | 0.041348 | 0.041348 | 0.0 | 0.16 Comm | 0.30484 | 0.30484 | 0.30484 | 0.0 | 1.20 Output | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.00 Modify | 0.02721 | 0.02721 | 0.02721 | 0.0 | 0.11 Other | | 1.054 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1693308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693308 -198.23899 -198.23899 5.9646539 31.278434 -48.916111 35.531639 -198.23899 0 1693400 -198.23928 -198.23928 0.37530781 1.1821317 -0.22124731 0.16503902 -198.23928 0 1693500 -198.23929 -198.23929 -0.25188174 -0.31311457 -0.18004699 -0.26248366 -198.23929 0 1693600 -198.23929 -198.23929 0.073663863 0.10591415 0.14417078 -0.029093345 -198.23929 0 1693700 -198.23929 -198.23929 -0.058210517 -0.035691042 -0.076001194 -0.062939315 -198.23929 0 1693800 -198.23929 -198.23929 -0.0053401855 -0.006503622 -0.0021889503 -0.0073279841 -198.23929 0 1693900 -198.23929 -198.23929 0.0097045014 0.016441495 0.02899474 -0.016322731 -198.23929 0 1694000 -198.23929 -198.23929 -0.00090801371 -0.0010829333 -0.00057717486 -0.001063933 -198.23929 0 1694100 -198.23929 -198.23929 -2.7987933e-05 -2.7159583e-05 -2.6616748e-05 -3.0187468e-05 -198.23929 0 1694200 -198.23929 -198.23929 -2.5184609e-09 -5.2582861e-09 -5.7722297e-09 3.4751329e-09 -198.23929 0 1694300 -198.23929 -198.23929 -2.061971e-09 -3.2441313e-09 -4.0043189e-09 1.0625372e-09 -198.23929 0 1694395 -198.23929 -198.23929 1.3495527e-11 3.0159776e-10 -5.9619822e-11 -2.0149136e-10 -198.23929 0 Loop time of 21.9009 on 1 procs for 1087 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.238987657 -198.239290264 -198.239290264 Force two-norm initial, final = 0.279103 2.80999e-12 Force max component initial, final = 0.199258 1.22842e-12 Final line search alpha, max atom move = 1 1.22842e-12 Iterations, force evaluations = 1087 2173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.294 | 20.294 | 20.294 | 0.0 | 92.66 Neigh | 0.35591 | 0.35591 | 0.35591 | 0.0 | 1.63 Comm | 0.42316 | 0.42316 | 0.42316 | 0.0 | 1.93 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.01459 | 0.01459 | 0.01459 | 0.0 | 0.07 Other | | 0.8131 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 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 : 1694395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694395 -198.2011 -198.2011 13.25282 16.47713 -44.552623 67.833954 -198.2011 0 1694400 -198.20147 -198.20147 3.3561151 66.886167 -29.14995 -27.667872 -198.20147 0 1694500 -198.20184 -198.20184 -0.62696439 -0.74654021 0.14633506 -1.280688 -198.20184 0 1694600 -198.20186 -198.20186 0.22184344 -0.037319727 -0.39564928 1.0984993 -198.20186 0 1694700 -198.20186 -198.20186 0.11212849 0.15184128 0.1605201 0.024024106 -198.20186 0 1694800 -198.20186 -198.20186 -0.00082950184 -0.0058215691 0.084400296 -0.081067232 -198.20186 0 1694900 -198.20186 -198.20186 0.084762912 0.078986519 0.1546783 0.020623914 -198.20186 0 1695000 -198.20186 -198.20186 0.00057333332 0.00090208493 0.0017290476 -0.0009111326 -198.20186 0 1695100 -198.20186 -198.20186 -0.00029814887 0.00098908892 0.0015453047 -0.0034288402 -198.20186 0 1695200 -198.20186 -198.20186 4.6062357e-06 2.1297673e-06 2.7396952e-05 -1.5708012e-05 -198.20186 0 1695300 -198.20186 -198.20186 1.6643371e-07 -4.3895402e-07 -2.779792e-07 1.2162343e-06 -198.20186 0 1695400 -198.20186 -198.20186 2.2212179e-08 8.2176356e-09 -1.1168305e-08 6.9587207e-08 -198.20186 0 1695500 -198.20186 -198.20186 -2.2558789e-09 -9.1229154e-09 2.1361115e-09 2.1916712e-10 -198.20186 0 1695600 -198.20186 -198.20186 1.3095812e-09 1.153894e-09 3.3049584e-09 -5.3010889e-10 -198.20186 0 1695648 -198.20186 -198.20186 -2.7431419e-10 1.5463462e-10 -1.3884539e-10 -8.3873179e-10 -198.20186 0 Loop time of 25.2348 on 1 procs for 1253 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.201097366 -198.20186211 -198.20186211 Force two-norm initial, final = 0.341845 3.64139e-12 Force max component initial, final = 0.276364 3.41655e-12 Final line search alpha, max atom move = 1 3.41655e-12 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.208 | 23.208 | 23.208 | 0.0 | 91.97 Neigh | 0.72359 | 0.72359 | 0.72359 | 0.0 | 2.87 Comm | 0.3738 | 0.3738 | 0.3738 | 0.0 | 1.48 Output | 0.012801 | 0.012801 | 0.012801 | 0.0 | 0.05 Modify | 0.002696 | 0.002696 | 0.002696 | 0.0 | 0.01 Other | | 0.9144 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 126 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 : 1695648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695648 -198.14867 -198.14867 17.693288 -0.70923439 -39.089859 92.878956 -198.14867 0 1695700 -198.14998 -198.14998 2.0448191 0.17273939 -4.6860857 10.647804 -198.14998 0 1695800 -198.15007 -198.15007 3.1815284 9.6503261 2.14945 -2.2551908 -198.15007 0 1695900 -198.15008 -198.15008 0.01624767 0.40902713 -0.11647851 -0.24380561 -198.15008 0 1696000 -198.15008 -198.15008 -0.0066628072 0.0019000829 0.00079170173 -0.022680206 -198.15008 0 1696100 -198.15008 -198.15008 -0.15450641 -0.34770094 -0.36016128 0.24434298 -198.15008 0 1696200 -198.15008 -198.15008 0.13199035 -0.082602297 -0.10584375 0.58441709 -198.15008 0 1696300 -198.15008 -198.15008 0.14482533 0.089548114 0.080935995 0.26399188 -198.15008 0 1696400 -198.15008 -198.15008 -0.023120348 -0.02634704 -0.02906905 -0.013944952 -198.15008 0 1696500 -198.15008 -198.15008 0.039364699 0.088026432 -0.017352577 0.047420241 -198.15008 0 1696600 -198.15008 -198.15008 -0.00086310533 -0.001881801 -0.0013402485 0.00063273351 -198.15008 0 1696700 -198.15008 -198.15008 -0.00018521415 0.00063640309 -0.00012139194 -0.0010706536 -198.15008 0 1696800 -198.15008 -198.15008 5.6630321e-06 2.571762e-05 -1.4583631e-05 5.8551077e-06 -198.15008 0 1696900 -198.15008 -198.15008 -1.5829564e-08 1.194093e-09 -2.6493596e-08 -2.218919e-08 -198.15008 0 1696940 -198.15008 -198.15008 -2.7626794e-08 -1.258959e-07 5.8215138e-08 -1.5199622e-08 -198.15008 0 Loop time of 26.1521 on 1 procs for 1292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.148674747 -198.150079861 -198.150079861 Force two-norm initial, final = 0.417689 5.70197e-10 Force max component initial, final = 0.378447 5.13075e-10 Final line search alpha, max atom move = 1 5.13075e-10 Iterations, force evaluations = 1292 2583 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.904 | 23.904 | 23.904 | 0.0 | 91.41 Neigh | 0.78634 | 0.78634 | 0.78634 | 0.0 | 3.01 Comm | 0.29774 | 0.29774 | 0.29774 | 0.0 | 1.14 Output | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.00 Modify | 0.0027294 | 0.0027294 | 0.0027294 | 0.0 | 0.01 Other | | 1.16 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 157 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 : 1696940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696940 -198.08466 -198.08466 22.043758 -18.038948 -33.337195 117.50742 -198.08466 0 1697000 -198.08657 -198.08657 2.7068574 11.656151 -2.237888 -1.2976912 -198.08657 0 1697100 -198.08673 -198.08673 3.2996179 0.035441718 9.0045252 0.85888678 -198.08673 0 1697200 -198.08677 -198.08677 0.064950615 -0.35616524 0.57002873 -0.019011651 -198.08677 0 1697300 -198.08677 -198.08677 0.018658511 -0.23535904 -0.095836564 0.38717114 -198.08677 0 1697400 -198.08677 -198.08677 -0.096782755 -0.26368612 -0.23555956 0.20889741 -198.08677 0 1697500 -198.08677 -198.08677 0.17790666 0.13575691 0.12853065 0.26943242 -198.08677 0 1697600 -198.08677 -198.08677 0.041503773 0.041206747 -0.031995884 0.11530045 -198.08677 0 1697700 -198.08677 -198.08677 -0.0087855352 0.0029333982 -0.019402323 -0.0098876813 -198.08677 0 1697800 -198.08677 -198.08677 -0.0003061429 -0.010974453 0.014327878 -0.0042718534 -198.08677 0 1697900 -198.08677 -198.08677 -2.9166613e-05 2.2170814e-05 1.8941636e-06 -0.00011156482 -198.08677 0 1697997 -198.08677 -198.08677 2.2292607e-09 -7.0587075e-08 -4.6100471e-08 1.2337533e-07 -198.08677 0 Loop time of 22.1601 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.084664244 -198.086772851 -198.086772851 Force two-norm initial, final = 0.511981 1.35425e-08 Force max component initial, final = 0.478872 3.06161e-09 Final line search alpha, max atom move = 0.5 1.5308e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.789 | 19.789 | 19.789 | 0.0 | 89.30 Neigh | 1.0805 | 1.0805 | 1.0805 | 0.0 | 4.88 Comm | 0.43978 | 0.43978 | 0.43978 | 0.0 | 1.98 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.022748 | 0.022748 | 0.022748 | 0.0 | 0.10 Other | | 0.8277 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 241 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697997 -198.0129 -198.0129 26.024995 -31.548158 -27.500695 137.12384 -198.0129 0 1698000 -198.01398 -198.01398 114.46529 128.7139 50.587715 164.09424 -198.01398 0 1698100 -198.01551 -198.01551 -1.7794431 -1.0273672 3.6986349 -8.0095969 -198.01551 0 1698200 -198.01555 -198.01555 -2.1777409 -0.63968176 -0.88187757 -5.0116634 -198.01555 0 1698300 -198.01561 -198.01561 -0.84335199 -2.1909174 1.2554355 -1.5945741 -198.01561 0 1698400 -198.01562 -198.01562 -0.75495273 -0.70671374 -0.69270345 -0.86544101 -198.01562 0 1698500 -198.01562 -198.01562 0.10687077 0.11869858 0.11801915 0.083894572 -198.01562 0 1698600 -198.01562 -198.01562 -0.20152505 -0.065823139 -0.042483663 -0.49626836 -198.01562 0 1698700 -198.01562 -198.01562 0.010660068 -0.010378586 -0.0098807048 0.052239496 -198.01562 0 1698800 -198.01562 -198.01562 0.16064316 0.28597959 0.26304065 -0.067090776 -198.01562 0 1698900 -198.01562 -198.01562 0.14668018 0.26347382 0.2843475 -0.10778079 -198.01562 0 1699000 -198.01562 -198.01562 0.076773559 0.19509189 0.19400039 -0.15877161 -198.01562 0 1699100 -198.01562 -198.01562 0.024164377 0.042417372 0.026231925 0.0038438348 -198.01562 0 1699200 -198.01562 -198.01562 0.068727643 0.16572045 0.13897577 -0.098513291 -198.01562 0 1699300 -198.01562 -198.01562 0.0048486779 -0.0042191911 -0.0033833146 0.02214854 -198.01562 0 1699400 -198.01562 -198.01562 -0.030173693 0.014014215 -0.030540089 -0.073995206 -198.01562 0 1699500 -198.01562 -198.01562 -0.037011013 -0.019472259 -0.049667383 -0.041893396 -198.01562 0 1699546 -198.01562 -198.01562 -0.0023894607 -0.0020725816 -0.0029129342 -0.0021828665 -198.01562 0 Loop time of 33.0151 on 1 procs for 1549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.012903342 -198.015620627 -198.015620627 Force two-norm initial, final = 0.594164 2.0562e-05 Force max component initial, final = 0.558927 1.18749e-05 Final line search alpha, max atom move = 1 1.18749e-05 Iterations, force evaluations = 1549 3098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.24 | 29.24 | 29.24 | 0.0 | 88.57 Neigh | 1.8306 | 1.8306 | 1.8306 | 0.0 | 5.54 Comm | 0.65889 | 0.65889 | 0.65889 | 0.0 | 2.00 Output | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.00 Modify | 0.027857 | 0.027857 | 0.027857 | 0.0 | 0.08 Other | | 1.257 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 392 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699546 -197.93764 -197.93764 26.320191 -43.348071 -21.98394 144.29258 -197.93764 0 1699600 -197.94047 -197.94047 3.6653251 18.458045 -6.7639546 -0.69811452 -197.94047 0 1699700 -197.94059 -197.94059 0.16286722 -2.2582978 0.33740041 2.4094991 -197.94059 0 1699800 -197.94064 -197.94064 -0.86745361 -1.1799832 -1.0164978 -0.40587978 -197.94064 0 1699900 -197.94064 -197.94064 0.54606851 0.72862952 0.16651508 0.74306093 -197.94064 0 1700000 -197.94064 -197.94064 -0.14072084 -0.2244702 -0.25566875 0.057976436 -197.94064 0 1700100 -197.94064 -197.94064 -0.17268236 -0.31979339 -0.2738151 0.075561392 -197.94064 0 1700200 -197.94064 -197.94064 -0.097146407 -0.16854825 -0.19557325 0.072682279 -197.94064 0 1700300 -197.94064 -197.94064 0.13377826 0.13813371 0.13771467 0.12548639 -197.94064 0 1700400 -197.94064 -197.94064 0.0060172767 -0.0037529544 -0.00078382837 0.022588613 -197.94064 0 1700500 -197.94064 -197.94064 -9.3730129e-05 -0.00010906824 -0.00051616398 0.00034404183 -197.94064 0 1700600 -197.94064 -197.94064 -7.3222333e-05 0.00021059814 -0.00015339991 -0.00027686523 -197.94064 0 1700700 -197.94064 -197.94064 -1.0727843e-05 1.9377538e-05 -2.6917775e-05 -2.4643294e-05 -197.94064 0 1700789 -197.94064 -197.94064 -1.0298729e-07 2.8464202e-08 -1.8524767e-07 -1.521784e-07 -197.94064 0 Loop time of 25.8105 on 1 procs for 1243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.937644229 -197.940639106 -197.940639106 Force two-norm initial, final = 0.631015 1.36257e-09 Force max component initial, final = 0.588204 7.55357e-10 Final line search alpha, max atom move = 1 7.55357e-10 Iterations, force evaluations = 1243 2485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.33 | 23.33 | 23.33 | 0.0 | 90.39 Neigh | 1.042 | 1.042 | 1.042 | 0.0 | 4.04 Comm | 0.41088 | 0.41088 | 0.41088 | 0.0 | 1.59 Output | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.00 Modify | 0.0026019 | 0.0026019 | 0.0026019 | 0.0 | 0.01 Other | | 1.025 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 226 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700789 -197.86269 -197.86269 25.979889 -50.975971 -16.947844 145.86348 -197.86269 0 1700800 -197.86496 -197.86496 1.1855753 -0.19528572 4.0433137 -0.29130222 -197.86496 0 1700900 -197.8656 -197.8656 0.15639137 4.1856191 -2.1681318 -1.5483132 -197.8656 0 1701000 -197.86563 -197.86563 -0.073604465 0.11745035 -0.36068851 0.022424764 -197.86563 0 1701100 -197.86564 -197.86564 -0.25178158 0.11352338 -0.41847276 -0.45039537 -197.86564 0 1701200 -197.86564 -197.86564 0.096799649 0.0043465173 0.015559357 0.27049307 -197.86564 0 1701300 -197.86564 -197.86564 0.17184467 0.030200605 0.025709278 0.45962413 -197.86564 0 1701400 -197.86564 -197.86564 0.1549383 0.090389605 0.087439256 0.28698602 -197.86564 0 1701500 -197.86564 -197.86564 -0.0088008957 -0.023890719 -0.024431331 0.021919362 -197.86564 0 1701600 -197.86564 -197.86564 -0.039995605 -0.074906538 -0.074746424 0.029666148 -197.86564 0 1701700 -197.86564 -197.86564 -0.080068133 -0.16249907 -0.1666147 0.088909368 -197.86564 0 1701800 -197.86564 -197.86564 -0.0054649505 -0.007603014 -0.007649506 -0.0011423315 -197.86564 0 1701900 -197.86564 -197.86564 -0.0012270015 -0.0029907479 -0.0024403915 0.001750135 -197.86564 0 1702000 -197.86564 -197.86564 0.00036406424 0.0041891244 -0.010126382 0.0070294507 -197.86564 0 1702100 -197.86564 -197.86564 -0.0001711588 -8.3507604e-05 -0.00037044961 -5.9519183e-05 -197.86564 0 1702200 -197.86564 -197.86564 7.2118054e-08 -7.3238497e-06 9.5794968e-06 -2.039293e-06 -197.86564 0 1702300 -197.86564 -197.86564 1.3986146e-09 2.0341973e-10 -6.1787226e-09 1.0171147e-08 -197.86564 0 1702400 -197.86564 -197.86564 -8.4711089e-10 -5.5585162e-11 -1.625438e-09 -8.6030945e-10 -197.86564 0 1702500 -197.86564 -197.86564 1.6363574e-09 2.2575206e-09 3.3908791e-09 -7.3932763e-10 -197.86564 0 1702545 -197.86564 -197.86564 1.1770909e-10 3.1200645e-11 -6.7810205e-12 3.2870766e-10 -197.86564 0 Loop time of 35.7992 on 1 procs for 1756 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.862690971 -197.865640918 -197.865640918 Force two-norm initial, final = 0.64406 1.87707e-12 Force max component initial, final = 0.594761 1.33999e-12 Final line search alpha, max atom move = 1 1.33999e-12 Iterations, force evaluations = 1756 3510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.86 | 32.86 | 32.86 | 0.0 | 91.79 Neigh | 1.0635 | 1.0635 | 1.0635 | 0.0 | 2.97 Comm | 0.58889 | 0.58889 | 0.58889 | 0.0 | 1.64 Output | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.00 Modify | 0.0038295 | 0.0038295 | 0.0038295 | 0.0 | 0.01 Other | | 1.282 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 193 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1702545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702545 -197.79112 -197.79112 25.041366 -53.592731 -12.850501 141.56733 -197.79112 0 1702600 -197.79371 -197.79371 4.4864178 1.6995046 4.1450016 7.6147472 -197.79371 0 1702700 -197.79381 -197.79381 0.20685084 1.2882471 -1.1721946 0.50450003 -197.79381 0 1702800 -197.79382 -197.79382 -0.090497543 0.20977016 -0.05348871 -0.42777408 -197.79382 0 1702900 -197.79382 -197.79382 0.10475356 -0.23713852 -0.28501734 0.83641653 -197.79382 0 1703000 -197.79382 -197.79382 -0.13489695 -0.25111634 -0.25975781 0.1061833 -197.79382 0 1703100 -197.79382 -197.79382 -0.11862355 -0.2235141 -0.22360694 0.09125039 -197.79382 0 1703200 -197.79382 -197.79382 -0.10861311 -0.23288982 -0.22074637 0.12779685 -197.79382 0 1703300 -197.79382 -197.79382 -0.001311043 0.00015569306 -0.021223143 0.017134321 -197.79382 0 1703400 -197.79382 -197.79382 0.038779069 0.096351695 0.07934703 -0.059361517 -197.79382 0 1703500 -197.79382 -197.79382 -0.0023099312 -0.002269819 -0.0023636855 -0.0022962891 -197.79382 0 1703600 -197.79382 -197.79382 0.005767176 0.029758188 -0.0065976385 -0.0058590218 -197.79382 0 1703700 -197.79382 -197.79382 -9.8346938e-06 -4.7965205e-05 -2.0404354e-06 2.0501559e-05 -197.79382 0 1703800 -197.79382 -197.79382 -2.0158111e-06 -1.0227892e-05 2.619523e-06 1.5609362e-06 -197.79382 0 1703900 -197.79382 -197.79382 -1.2447943e-06 -2.1643576e-06 -1.0183378e-06 -5.5168739e-07 -197.79382 0 1703948 -197.79382 -197.79382 -2.5035752e-08 8.7251808e-08 -4.3299223e-08 -1.1905984e-07 -197.79382 0 Loop time of 28.5216 on 1 procs for 1403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.791115183 -197.79381663 -197.79381663 Force two-norm initial, final = 0.629281 1.15619e-09 Force max component initial, final = 0.577389 4.85489e-10 Final line search alpha, max atom move = 1 4.85489e-10 Iterations, force evaluations = 1403 2803 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.102 | 26.102 | 26.102 | 0.0 | 91.51 Neigh | 0.80961 | 0.80961 | 0.80961 | 0.0 | 2.84 Comm | 0.35276 | 0.35276 | 0.35276 | 0.0 | 1.24 Output | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.00 Modify | 0.0029609 | 0.0029609 | 0.0029609 | 0.0 | 0.01 Other | | 1.254 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 129 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 : 1703948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703948 -197.72552 -197.72552 22.649031 -52.806368 -9.8479707 130.60143 -197.72552 0 1704000 -197.72759 -197.72759 -0.047305335 -3.774436 0.65183174 2.9806883 -197.72759 0 1704100 -197.72776 -197.72776 -2.104795 -4.571248 -7.7883018 6.0451647 -197.72776 0 1704200 -197.72778 -197.72778 0.099246845 0.78722831 0.63102805 -1.1205158 -197.72778 0 1704300 -197.72778 -197.72778 0.019115813 -0.02519185 -0.00034994232 0.082889232 -197.72778 0 1704400 -197.72778 -197.72778 -0.10698053 -0.10091695 -0.097506949 -0.12251768 -197.72778 0 1704500 -197.72779 -197.72779 -0.17068599 -0.12326096 -0.12521315 -0.26358385 -197.72779 0 1704600 -197.72779 -197.72779 -0.09157216 -0.080855448 -0.084590901 -0.10927013 -197.72779 0 1704700 -197.72779 -197.72779 -0.0076090664 0.0111266 -0.003820347 -0.030133452 -197.72779 0 1704800 -197.72779 -197.72779 0.0082776659 0.0069015506 0.0092987009 0.0086327461 -197.72779 0 1704900 -197.72779 -197.72779 -0.0093088867 -0.02573557 -0.019158467 0.016967377 -197.72779 0 1705000 -197.72779 -197.72779 0.0012428852 0.0063142244 0.011147484 -0.013733053 -197.72779 0 1705100 -197.72779 -197.72779 0.0032672366 0.0020674725 0.0015175604 0.0062166768 -197.72779 0 1705137 -197.72779 -197.72779 -3.8450768e-05 -0.00010992594 0.00035550449 -0.00036093086 -197.72779 0 Loop time of 25.0661 on 1 procs for 1189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.72552099 -197.72778517 -197.72778517 Force two-norm initial, final = 0.584912 3.6193e-06 Force max component initial, final = 0.532801 1.47219e-06 Final line search alpha, max atom move = 1 1.47219e-06 Iterations, force evaluations = 1189 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.072 | 22.072 | 22.072 | 0.0 | 88.05 Neigh | 1.3067 | 1.3067 | 1.3067 | 0.0 | 5.21 Comm | 0.55407 | 0.55407 | 0.55407 | 0.0 | 2.21 Output | 0.0087137 | 0.0087137 | 0.0087137 | 0.0 | 0.03 Modify | 0.0025387 | 0.0025387 | 0.0025387 | 0.0 | 0.01 Other | | 1.122 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 270 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1705137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705137 -197.74571 -197.74571 -6.6674287 1.1098293 14.119614 -35.23173 -197.74571 0 1705200 -197.74587 -197.74587 -0.77140505 -1.4705262 0.58952923 -1.4332182 -197.74587 0 1705300 -197.74588 -197.74588 -1.2701442 -1.6627012 -0.70700886 -1.4407226 -197.74588 0 1705400 -197.74588 -197.74588 0.26937434 0.14375044 0.0042779678 0.66009462 -197.74588 0 1705500 -197.74588 -197.74588 -0.00069591248 0.031048944 -0.0030276801 -0.030109001 -197.74588 0 1705600 -197.74588 -197.74588 -0.0065264975 -0.0089319234 -0.0028794258 -0.0077681433 -197.74588 0 1705700 -197.74588 -197.74588 -0.021292491 -0.023674014 -0.025883356 -0.014320103 -197.74588 0 1705800 -197.74588 -197.74588 -0.0068385127 -0.011520134 -0.0013392314 -0.0076561726 -197.74588 0 1705900 -197.74588 -197.74588 0.00063565169 0.0006118578 0.00068389671 0.00061120055 -197.74588 0 1706000 -197.74588 -197.74588 2.3629651e-05 -0.00047609197 0.00047840903 6.8571898e-05 -197.74588 0 1706019 -197.74588 -197.74588 -2.0173369e-06 -1.1338463e-05 1.425521e-05 -8.9687572e-06 -197.74588 0 Loop time of 17.8963 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.74571137 -197.745879528 -197.745879528 Force two-norm initial, final = 0.157254 1.19493e-07 Force max component initial, final = 0.143766 5.81619e-08 Final line search alpha, max atom move = 1 5.81619e-08 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.581 | 16.581 | 16.581 | 0.0 | 92.65 Neigh | 0.45136 | 0.45136 | 0.45136 | 0.0 | 2.52 Comm | 0.25633 | 0.25633 | 0.25633 | 0.0 | 1.43 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0019047 | 0.0019047 | 0.0019047 | 0.0 | 0.01 Other | | 0.6055 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 83 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706019 -197.68693 -197.68693 20.355727 -48.227602 -5.1048953 114.39968 -197.68693 0 1706100 -197.68853 -197.68853 -1.8042641 -1.6494132 -2.3433671 -1.4200119 -197.68853 0 1706200 -197.68863 -197.68863 0.035090457 -0.096625708 -0.11326914 0.31516622 -197.68863 0 1706300 -197.68864 -197.68864 0.20099806 0.47919812 0.15776603 -0.033969981 -197.68864 0 1706400 -197.68864 -197.68864 -0.21818327 -0.27293635 -0.12227275 -0.2593407 -197.68864 0 1706500 -197.68864 -197.68864 -0.083775008 -0.10148085 -0.12759476 -0.022249406 -197.68864 0 1706600 -197.68864 -197.68864 -0.0011953649 -0.00040963348 -0.0071184929 0.0039420316 -197.68864 0 1706700 -197.68864 -197.68864 -0.0083902413 -0.013656805 -0.0080945706 -0.0034193485 -197.68864 0 1706800 -197.68864 -197.68864 7.7600172e-05 7.7807941e-05 0.00024580876 -9.0816183e-05 -197.68864 0 1706802 -197.68864 -197.68864 -4.3897412e-06 -1.9724204e-07 -2.5088928e-05 1.2116947e-05 -197.68864 0 Loop time of 16.2596 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.686934239 -197.688639846 -197.688639846 Force two-norm initial, final = 0.514497 3.69534e-07 Force max component initial, final = 0.466783 1.02385e-07 Final line search alpha, max atom move = 0.5 5.11924e-08 Iterations, force evaluations = 783 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.52 | 14.52 | 14.52 | 0.0 | 89.30 Neigh | 0.80386 | 0.80386 | 0.80386 | 0.0 | 4.94 Comm | 0.31639 | 0.31639 | 0.31639 | 0.0 | 1.95 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0017014 | 0.0017014 | 0.0017014 | 0.0 | 0.01 Other | | 0.6169 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 140 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 : 1706802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706802 -197.6395 -197.6395 16.856826 -40.938375 -4.7581826 96.267036 -197.6395 0 1706900 -197.64067 -197.64067 -0.25267365 -1.0846791 -1.3318139 1.658472 -197.64067 0 1707000 -197.64069 -197.64069 -1.8310054 -2.142712 -2.2878529 -1.0624512 -197.64069 0 1707100 -197.64069 -197.64069 0.01582026 0.15184584 -0.13845944 0.034074374 -197.64069 0 1707200 -197.64069 -197.64069 -0.10439192 -0.22187702 -0.10980065 0.018501924 -197.64069 0 1707300 -197.64069 -197.64069 -0.0040284091 0.014294679 0.0074212952 -0.033801202 -197.64069 0 1707400 -197.64069 -197.64069 -0.072443779 -0.069153632 -0.090926167 -0.057251538 -197.64069 0 1707500 -197.64069 -197.64069 -0.01046015 -0.012108728 -0.010550386 -0.008721334 -197.64069 0 1707600 -197.64069 -197.64069 -0.0045101125 0.021727707 -0.026680824 -0.0085772198 -197.64069 0 1707700 -197.64069 -197.64069 -0.0020327242 -0.0044085374 -0.01169162 0.010001985 -197.64069 0 1707800 -197.64069 -197.64069 -0.013576799 -0.017015318 -0.032855052 0.0091399715 -197.64069 0 1707896 -197.64069 -197.64069 0.0016770337 0.00099089397 0.0017014108 0.0023387964 -197.64069 0 Loop time of 22.7625 on 1 procs for 1094 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.639502499 -197.640693504 -197.640693504 Force two-norm initial, final = 0.433595 1.50164e-05 Force max component initial, final = 0.392884 9.54395e-06 Final line search alpha, max atom move = 1 9.54395e-06 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.751 | 20.751 | 20.751 | 0.0 | 91.16 Neigh | 0.82074 | 0.82074 | 0.82074 | 0.0 | 3.61 Comm | 0.3358 | 0.3358 | 0.3358 | 0.0 | 1.48 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.0023007 | 0.0023007 | 0.0023007 | 0.0 | 0.01 Other | | 0.8527 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 186 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 : 1707896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707896 -197.60252 -197.60252 13.9089 -32.939165 -0.62703003 75.292893 -197.60252 0 1707900 -197.60283 -197.60283 -70.44411 -64.679848 -83.100551 -63.551932 -197.60283 0 1708000 -197.60324 -197.60324 0.076114551 0.86107374 -0.3076704 -0.32505969 -197.60324 0 1708100 -197.60325 -197.60325 -0.28657642 -0.34018868 -1.0123056 0.49276498 -197.60325 0 1708200 -197.60325 -197.60325 -0.15459842 -0.21374083 -0.20752233 -0.042532107 -197.60325 0 1708300 -197.60325 -197.60325 0.17583495 0.088951115 0.20153391 0.23701984 -197.60325 0 1708400 -197.60325 -197.60325 -0.029768138 -0.030966255 -0.0048392526 -0.053498906 -197.60325 0 1708500 -197.60325 -197.60325 0.069858941 0.048472262 0.074124673 0.086979887 -197.60325 0 1708600 -197.60325 -197.60325 6.1087796e-05 -0.00011372933 0.00077304473 -0.00047605202 -197.60325 0 1708700 -197.60325 -197.60325 3.3526055e-05 0.0017452448 0.00015803475 -0.0018027014 -197.60325 0 1708721 -197.60325 -197.60325 -9.9747608e-07 -3.7254154e-06 2.1769159e-06 -1.4439287e-06 -197.60325 0 Loop time of 17.121 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.602521828 -197.60325116 -197.60325116 Force two-norm initial, final = 0.340292 6.67246e-08 Force max component initial, final = 0.307341 1.72058e-08 Final line search alpha, max atom move = 1 1.72058e-08 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.506 | 15.506 | 15.506 | 0.0 | 90.57 Neigh | 0.68869 | 0.68869 | 0.68869 | 0.0 | 4.02 Comm | 0.2412 | 0.2412 | 0.2412 | 0.0 | 1.41 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.001718 | 0.001718 | 0.001718 | 0.0 | 0.01 Other | | 0.6829 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 1708721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708721 -197.57695 -197.57695 10.501448 -21.158168 -0.36300974 53.025521 -197.57695 0 1708800 -197.57728 -197.57728 0.24648797 0.89902737 3.7731018 -3.9326653 -197.57728 0 1708900 -197.5773 -197.5773 -1.1689026 -2.2177853 -2.2717259 0.98280331 -197.5773 0 1709000 -197.57731 -197.57731 -0.17929536 -0.14683396 -0.13393002 -0.2571221 -197.57731 0 1709100 -197.57731 -197.57731 -0.086533537 -0.077099386 -0.043956797 -0.13854443 -197.57731 0 1709200 -197.57731 -197.57731 -0.05930364 0.066039759 -0.09948285 -0.14446783 -197.57731 0 1709300 -197.57731 -197.57731 0.010247007 0.036427342 0.034488457 -0.040174776 -197.57731 0 1709400 -197.57731 -197.57731 0.00067566679 -0.00011699586 -0.0038464645 0.0059904608 -197.57731 0 1709487 -197.57731 -197.57731 3.0581132e-06 -8.708507e-05 0.00012288999 -2.6630575e-05 -197.57731 0 Loop time of 16.6439 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.576951604 -197.577309333 -197.577309333 Force two-norm initial, final = 0.236466 4.77561e-06 Force max component initial, final = 0.216481 1.26538e-06 Final line search alpha, max atom move = 0.5 6.32691e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.352 | 14.352 | 14.352 | 0.0 | 86.23 Neigh | 1.3454 | 1.3454 | 1.3454 | 0.0 | 8.08 Comm | 0.30628 | 0.30628 | 0.30628 | 0.0 | 1.84 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.013837 | 0.013837 | 0.013837 | 0.0 | 0.08 Other | | 0.6263 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 262 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709487 -197.56325 -197.56325 4.149309 -14.281056 -1.2191193 27.948102 -197.56325 0 1709500 -197.56333 -197.56333 0.20152454 0.80654134 0.83464485 -1.0366126 -197.56333 0 1709600 -197.56335 -197.56335 -0.55527504 -0.90263259 -0.84869505 0.085502511 -197.56335 0 1709700 -197.56335 -197.56335 0.10051247 0.12875909 0.13618868 0.036589652 -197.56335 0 1709800 -197.56335 -197.56335 0.042824773 -0.017200551 -0.13238703 0.2780619 -197.56335 0 1709900 -197.56335 -197.56335 -0.039743765 -0.052335882 -0.0074454543 -0.059449957 -197.56335 0 1710000 -197.56335 -197.56335 -0.0028266459 -0.013310485 -0.0023387204 0.0071692676 -197.56335 0 1710085 -197.56335 -197.56335 0.00046169452 0.00019353631 0.0014330338 -0.00024148661 -197.56335 0 Loop time of 12.2625 on 1 procs for 598 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.563246531 -197.563352702 -197.563352702 Force two-norm initial, final = 0.130074 9.88382e-06 Force max component initial, final = 0.114114 5.85134e-06 Final line search alpha, max atom move = 1 5.85134e-06 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.277 | 11.277 | 11.277 | 0.0 | 91.97 Neigh | 0.30639 | 0.30639 | 0.30639 | 0.0 | 2.50 Comm | 0.17841 | 0.17841 | 0.17841 | 0.0 | 1.45 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.00 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.01 Other | | 0.4989 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 81 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 : 1710085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710085 -197.5616 -197.5616 -0.21050843 -2.8099797 -0.39129014 2.5697446 -197.5616 0 1710100 -197.56161 -197.56161 -0.73905106 -0.79441211 -1.784776 0.36203491 -197.56161 0 1710200 -197.56161 -197.56161 0.16198111 0.31897426 0.22947687 -0.062507803 -197.56161 0 1710300 -197.56161 -197.56161 0.015398676 0.040896634 0.043563416 -0.038264023 -197.56161 0 1710400 -197.56161 -197.56161 -0.059854829 -0.053459841 -0.046979148 -0.079125498 -197.56161 0 1710500 -197.56161 -197.56161 -0.0092683846 0.0089645419 -0.010504827 -0.026264868 -197.56161 0 1710600 -197.56161 -197.56161 0.0057657222 0.002860714 0.0061464702 0.0082899824 -197.56161 0 1710700 -197.56161 -197.56161 0.0003610421 0.0012046221 0.00048665252 -0.00060814834 -197.56161 0 1710800 -197.56161 -197.56161 -9.9638498e-06 5.0867107e-05 -2.1265378e-05 -5.9493279e-05 -197.56161 0 1710900 -197.56161 -197.56161 6.9019437e-05 3.9871866e-05 0.00013981211 2.7374333e-05 -197.56161 0 1711000 -197.56161 -197.56161 7.755035e-07 1.1601303e-06 -1.4526759e-06 2.619056e-06 -197.56161 0 1711100 -197.56161 -197.56161 -2.6801682e-08 9.9248535e-09 -1.4917471e-07 5.8844808e-08 -197.56161 0 1711142 -197.56161 -197.56161 2.0651911e-10 2.1203895e-09 5.412471e-10 -2.0420792e-09 -197.56161 0 Loop time of 20.9652 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.561599758 -197.561607074 -197.561607074 Force two-norm initial, final = 0.0166459 1.86651e-10 Force max component initial, final = 0.0114739 5.27385e-11 Final line search alpha, max atom move = 0.5 2.63693e-11 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.901 | 19.901 | 19.901 | 0.0 | 94.93 Neigh | 0.042588 | 0.042588 | 0.042588 | 0.0 | 0.20 Comm | 0.27048 | 0.27048 | 0.27048 | 0.0 | 1.29 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.00 Modify | 0.0022347 | 0.0022347 | 0.0022347 | 0.0 | 0.01 Other | | 0.7481 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1711142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711142 -197.57197 -197.57197 -2.9559861 10.185595 1.2113035 -20.264857 -197.57197 0 1711200 -197.57203 -197.57203 0.10408332 -0.22772311 -0.11969486 0.65966794 -197.57203 0 1711300 -197.57203 -197.57203 -0.052811681 -0.032403271 -0.018399811 -0.10763196 -197.57203 0 1711400 -197.57203 -197.57203 0.05064585 0.15882338 0.12001495 -0.12690078 -197.57203 0 1711500 -197.57203 -197.57203 0.0011924102 -0.032320072 -0.040913323 0.076810626 -197.57203 0 1711600 -197.57203 -197.57203 -0.0067326626 -0.012469988 -0.021193682 0.013465682 -197.57203 0 1711700 -197.57203 -197.57203 0.0055716893 0.016666342 0.0079702018 -0.0079214756 -197.57203 0 1711800 -197.57203 -197.57203 0.0039030044 0.0058218634 0.0073985652 -0.0015114155 -197.57203 0 1711900 -197.57203 -197.57203 -0.00039128432 6.4889857e-06 -0.0025179667 0.0013376248 -197.57203 0 1711959 -197.57203 -197.57203 -0.0039082749 -0.00074756398 -0.0017599128 -0.009217348 -197.57203 0 Loop time of 16.7088 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 = -197.571972583 -197.572032003 -197.572032003 Force two-norm initial, final = 0.0941328 4.69109e-05 Force max component initial, final = 0.0827469 3.7638e-05 Final line search alpha, max atom move = 1 3.7638e-05 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.2 | 15.2 | 15.2 | 0.0 | 90.97 Neigh | 0.53804 | 0.53804 | 0.53804 | 0.0 | 3.22 Comm | 0.34427 | 0.34427 | 0.34427 | 0.0 | 2.06 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0017626 | 0.0017626 | 0.0017626 | 0.0 | 0.01 Other | | 0.6239 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 104 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 : 1711959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711959 -197.59416 -197.59416 -8.3526509 18.458437 0.89560877 -44.411999 -197.59416 0 1712000 -197.59439 -197.59439 -2.9960932 -4.9423983 -3.3301648 -0.71571648 -197.59439 0 1712100 -197.59442 -197.59442 0.25569873 0.12208566 0.087197252 0.55781326 -197.59442 0 1712200 -197.59442 -197.59442 -0.62072883 -0.66359974 -0.62396556 -0.57462118 -197.59442 0 1712300 -197.59442 -197.59442 0.024637144 0.013370577 0.04660142 0.013939436 -197.59442 0 1712400 -197.59442 -197.59442 0.037417034 0.020806437 0.058340447 0.033104218 -197.59442 0 1712500 -197.59442 -197.59442 0.00022636595 0.0050565991 -0.010771617 0.0063941158 -197.59442 0 1712600 -197.59442 -197.59442 0.00023818084 0.00061313098 0.00055249564 -0.0004510841 -197.59442 0 1712700 -197.59442 -197.59442 -3.7072808e-05 0.00032596801 -0.00026216228 -0.00017502415 -197.59442 0 1712713 -197.59442 -197.59442 8.3017212e-07 -2.3511026e-05 9.9717734e-05 -7.3716192e-05 -197.59442 0 Loop time of 15.6174 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.594162441 -197.594420617 -197.594420617 Force two-norm initial, final = 0.199236 8.30098e-07 Force max component initial, final = 0.18134 4.07135e-07 Final line search alpha, max atom move = 1 4.07135e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.205 | 14.205 | 14.205 | 0.0 | 90.96 Neigh | 0.57301 | 0.57301 | 0.57301 | 0.0 | 3.67 Comm | 0.24673 | 0.24673 | 0.24673 | 0.0 | 1.58 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0015833 | 0.0015833 | 0.0015833 | 0.0 | 0.01 Other | | 0.5903 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1712713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712713 -197.62775 -197.62775 -12.502711 27.569411 1.6064474 -66.68399 -197.62775 0 1712800 -197.62832 -197.62832 -1.1638703 -0.7461591 -1.2259203 -1.5195315 -197.62832 0 1712900 -197.62833 -197.62833 0.090703894 0.051125164 0.53215992 -0.3111734 -197.62833 0 1713000 -197.62833 -197.62833 -0.72791059 -0.71978761 -0.76072783 -0.70321633 -197.62833 0 1713100 -197.62833 -197.62833 0.37223841 -0.15670318 0.066109057 1.2073093 -197.62833 0 1713200 -197.62833 -197.62833 -0.14271414 -0.10697402 -0.15779588 -0.16337252 -197.62833 0 1713300 -197.62833 -197.62833 -0.0066522915 -0.0057394685 -0.0094595178 -0.0047578881 -197.62833 0 1713400 -197.62833 -197.62833 -8.2182653e-05 -0.0016741517 0.0051484769 -0.0037208732 -197.62833 0 1713500 -197.62833 -197.62833 -0.012191109 -0.0036188843 -0.012697299 -0.020257144 -197.62833 0 1713600 -197.62833 -197.62833 -7.7078046e-05 -0.00059727959 -0.00014655786 0.00051260331 -197.62833 0 1713700 -197.62833 -197.62833 2.7161481e-05 5.6458708e-05 3.6313449e-05 -1.1287714e-05 -197.62833 0 1713800 -197.62833 -197.62833 -3.4138072e-08 -1.6479721e-06 -1.5551198e-06 3.1006777e-06 -197.62833 0 1713900 -197.62833 -197.62833 -3.6507174e-09 3.1954552e-08 7.2377942e-09 -5.0144498e-08 -197.62833 0 1714000 -197.62833 -197.62833 1.1263779e-09 -3.8174366e-09 4.2350058e-09 2.9615643e-09 -197.62833 0 1714100 -197.62833 -197.62833 2.6178236e-10 6.5443203e-09 -3.5756839e-09 -2.1832894e-09 -197.62833 0 1714146 -197.62833 -197.62833 -2.0290652e-09 2.0551083e-10 -1.4226629e-09 -4.8700435e-09 -197.62833 0 Loop time of 29.1449 on 1 procs for 1433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.627748195 -197.628334569 -197.628334569 Force two-norm initial, final = 0.298903 2.08671e-11 Force max component initial, final = 0.272253 1.98844e-11 Final line search alpha, max atom move = 1 1.98844e-11 Iterations, force evaluations = 1433 2865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.886 | 26.886 | 26.886 | 0.0 | 92.25 Neigh | 0.67315 | 0.67315 | 0.67315 | 0.0 | 2.31 Comm | 0.38801 | 0.38801 | 0.38801 | 0.0 | 1.33 Output | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.00 Modify | 0.0030684 | 0.0030684 | 0.0030684 | 0.0 | 0.01 Other | | 1.194 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 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 : 1714146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714146 -197.672 -197.672 -14.520323 38.085608 3.9640953 -85.610671 -197.672 0 1714200 -197.67293 -197.67293 -4.1540769 -14.343135 -1.2503523 3.1312567 -197.67293 0 1714300 -197.67298 -197.67298 -0.18614395 -0.44414363 1.7853816 -1.8996698 -197.67298 0 1714400 -197.67299 -197.67299 0.065841166 0.17566528 0.18204883 -0.16019061 -197.67299 0 1714500 -197.67299 -197.67299 -0.35548426 -0.026588716 -0.18800281 -0.85186127 -197.67299 0 1714600 -197.67299 -197.67299 0.27271933 0.33600474 0.33812035 0.1440329 -197.67299 0 1714700 -197.67299 -197.67299 0.02954321 0.043918208 -0.22060051 0.26531193 -197.67299 0 1714800 -197.673 -197.673 -0.012511733 -0.021219326 -0.0031180941 -0.013197779 -197.673 0 1714900 -197.673 -197.673 0.027657643 0.039411504 0.0081881698 0.035373256 -197.673 0 1715000 -197.673 -197.673 -0.0022477818 -0.0058651808 -0.001252082 0.0003739174 -197.673 0 1715100 -197.673 -197.673 0.0011151764 0.0019915308 0.0017411342 -0.0003871357 -197.673 0 1715200 -197.673 -197.673 0.0024380658 0.002163173 0.0022279242 0.0029231003 -197.673 0 1715213 -197.673 -197.673 -0.00060709703 8.8968748e-05 -0.0019758406 6.5580777e-05 -197.673 0 Loop time of 22.3249 on 1 procs for 1067 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.67199532 -197.672995037 -197.672995037 Force two-norm initial, final = 0.388359 8.24304e-06 Force max component initial, final = 0.349475 8.06476e-06 Final line search alpha, max atom move = 1 8.06476e-06 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.058 | 20.058 | 20.058 | 0.0 | 89.84 Neigh | 1.0967 | 1.0967 | 1.0967 | 0.0 | 4.91 Comm | 0.30419 | 0.30419 | 0.30419 | 0.0 | 1.36 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.0022991 | 0.0022991 | 0.0022991 | 0.0 | 0.01 Other | | 0.8636 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 223 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715213 -197.72585 -197.72585 -19.135285 42.939256 4.0109647 -104.35608 -197.72585 0 1715300 -197.72727 -197.72727 1.3146294 1.9125158 -4.1991703 6.2305427 -197.72727 0 1715400 -197.72732 -197.72732 0.87888254 1.5257788 2.2677448 -1.1568759 -197.72732 0 1715500 -197.72734 -197.72734 0.090703478 -1.3082593 -1.4263537 3.0067235 -197.72734 0 1715600 -197.72734 -197.72734 0.025179379 0.20286212 0.12601724 -0.25334123 -197.72734 0 1715700 -197.72734 -197.72734 -0.16034226 0.048772428 -0.38737861 -0.14242059 -197.72734 0 1715800 -197.72734 -197.72734 0.068330897 0.14297206 0.12399205 -0.061971416 -197.72734 0 1715900 -197.72734 -197.72734 0.048761651 0.089864337 0.1223363 -0.065915682 -197.72734 0 1716000 -197.72734 -197.72734 -0.023727336 0.020332524 -0.057228964 -0.034285568 -197.72734 0 1716100 -197.72734 -197.72734 -0.017447247 0.0069074912 -0.022805187 -0.036444045 -197.72734 0 1716200 -197.72734 -197.72734 -0.012812542 -0.0092041787 -0.017411407 -0.01182204 -197.72734 0 1716300 -197.72734 -197.72734 -0.029218036 -0.038909978 -0.040819323 -0.0079248072 -197.72734 0 1716400 -197.72734 -197.72734 -0.0047267842 -0.0035797211 -0.01719896 0.0065983281 -197.72734 0 1716500 -197.72734 -197.72734 -0.0018724101 4.14354e-05 -0.0041327323 -0.0015259334 -197.72734 0 1716600 -197.72734 -197.72734 -0.0027820685 -0.0019560502 -0.0055987927 -0.00079136246 -197.72734 0 1716676 -197.72734 -197.72734 -0.0018595015 -0.002952251 -0.0017973437 -0.0008289097 -197.72734 0 Loop time of 30.7951 on 1 procs for 1463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.725848421 -197.72733957 -197.72733957 Force two-norm initial, final = 0.467583 1.86739e-05 Force max component initial, final = 0.425924 1.20444e-05 Final line search alpha, max atom move = 1 1.20444e-05 Iterations, force evaluations = 1463 2926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.294 | 27.294 | 27.294 | 0.0 | 88.63 Neigh | 1.7523 | 1.7523 | 1.7523 | 0.0 | 5.69 Comm | 0.55108 | 0.55108 | 0.55108 | 0.0 | 1.79 Output | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.00 Modify | 0.0031269 | 0.0031269 | 0.0031269 | 0.0 | 0.01 Other | | 1.194 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 327 Dangerous builds = 230 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716676 -197.78791 -197.78791 -20.406352 49.07888 7.8443378 -118.14227 -197.78791 0 1716700 -197.78955 -197.78955 -0.21351584 4.0141065 -3.0806772 -1.5739768 -197.78955 0 1716800 -197.78982 -197.78982 1.3913311 1.9895005 3.8553306 -1.6708378 -197.78982 0 1716900 -197.78986 -197.78986 -1.5355285 -1.7119704 -0.97639764 -1.9182175 -197.78986 0 1717000 -197.78987 -197.78987 -0.89813657 -1.4533595 -0.33723194 -0.90381831 -197.78987 0 1717100 -197.78987 -197.78987 -0.03569129 -0.11337232 -0.057289508 0.063587957 -197.78987 0 1717200 -197.78987 -197.78987 -0.084788429 0.21420629 -0.21557562 -0.25299595 -197.78987 0 1717300 -197.78987 -197.78987 0.030667116 0.021698942 0.030458386 0.03984402 -197.78987 0 1717400 -197.78987 -197.78987 -0.017337343 0.003459821 -0.027126103 -0.028345746 -197.78987 0 1717500 -197.78987 -197.78987 -0.0054686162 -0.013894135 -0.02778764 0.025275927 -197.78987 0 1717600 -197.78987 -197.78987 -0.0014687869 0.011058746 0.007847404 -0.023312511 -197.78987 0 1717700 -197.78987 -197.78987 -0.0018328652 -0.0010756703 -0.00010751102 -0.0043154143 -197.78987 0 1717716 -197.78987 -197.78987 0.0035831622 0.0066281691 0.0053584498 -0.0012371323 -197.78987 0 Loop time of 22.4031 on 1 procs for 1040 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.787910082 -197.789871228 -197.789871228 Force two-norm initial, final = 0.530705 4.78917e-05 Force max component initial, final = 0.482088 2.7034e-05 Final line search alpha, max atom move = 1 2.7034e-05 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.279 | 19.279 | 19.279 | 0.0 | 86.06 Neigh | 1.8133 | 1.8133 | 1.8133 | 0.0 | 8.09 Comm | 0.41289 | 0.41289 | 0.41289 | 0.0 | 1.84 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.0021875 | 0.0021875 | 0.0021875 | 0.0 | 0.01 Other | | 0.8948 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 308 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717716 -197.85622 -197.85622 -21.973351 50.628095 9.7454666 -126.29362 -197.85622 0 1717800 -197.85843 -197.85843 -0.86383497 -0.18132046 -4.6359475 2.225763 -197.85843 0 1717900 -197.85852 -197.85852 -2.4117655 -2.1264711 -0.28588506 -4.8229405 -197.85852 0 1718000 -197.85855 -197.85855 -1.9466138 -0.038457957 -0.6732833 -5.1281001 -197.85855 0 1718100 -197.85857 -197.85857 -1.0533966 -2.7467396 -0.71083909 0.29738884 -197.85857 0 1718200 -197.85858 -197.85858 -0.072040315 -0.21507406 0.081252458 -0.08229934 -197.85858 0 1718300 -197.85858 -197.85858 -0.11003641 0.03774783 -0.2607977 -0.10705937 -197.85858 0 1718400 -197.85858 -197.85858 -0.08475348 -0.0063189385 -0.0066968453 -0.24124466 -197.85858 0 1718500 -197.85858 -197.85858 0.081061613 0.11060437 0.12148091 0.011099555 -197.85858 0 1718600 -197.85858 -197.85858 0.025788538 0.045184306 0.056034785 -0.023853478 -197.85858 0 1718700 -197.85858 -197.85858 -0.0036833692 9.4064051e-05 -0.0048894857 -0.0062546859 -197.85858 0 1718785 -197.85858 -197.85858 0.0022462041 0.0049831993 0.0016614689 9.3944089e-05 -197.85858 0 Loop time of 24.3416 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.856217572 -197.858578948 -197.858578948 Force two-norm initial, final = 0.565128 2.22268e-05 Force max component initial, final = 0.515231 2.03192e-05 Final line search alpha, max atom move = 1 2.03192e-05 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.013 | 20.013 | 20.013 | 0.0 | 82.22 Neigh | 2.969 | 2.969 | 2.969 | 0.0 | 12.20 Comm | 0.43717 | 0.43717 | 0.43717 | 0.0 | 1.80 Output | 0.00045538 | 0.00045538 | 0.00045538 | 0.0 | 0.00 Modify | 0.0022833 | 0.0022833 | 0.0022833 | 0.0 | 0.01 Other | | 0.9199 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 535 Dangerous builds = 445 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718785 -197.92824 -197.92824 -22.665483 48.756892 13.503344 -130.25669 -197.92824 0 1718800 -197.93023 -197.93023 7.8749343 16.62653 -4.584301 11.582574 -197.93023 0 1718900 -197.93076 -197.93076 -0.071837574 0.88448112 0.57922711 -1.679221 -197.93076 0 1719000 -197.93083 -197.93083 -1.8404035 -2.9192621 -0.55885208 -2.0430965 -197.93083 0 1719100 -197.93084 -197.93084 0.39464325 0.30132968 0.22581884 0.65678124 -197.93084 0 1719200 -197.93084 -197.93084 0.12536845 0.23125173 0.23238682 -0.087533204 -197.93084 0 1719300 -197.93084 -197.93084 0.19274233 0.33980556 0.336615 -0.09819356 -197.93084 0 1719400 -197.93084 -197.93084 0.11173758 0.25200078 0.25799175 -0.17477978 -197.93084 0 1719500 -197.93084 -197.93084 -0.25659387 -0.18643075 -0.18765785 -0.39569303 -197.93084 0 1719600 -197.93084 -197.93084 -0.17655313 -0.10942157 -0.11046234 -0.30977546 -197.93084 0 1719700 -197.93084 -197.93084 -0.10258924 -0.069700249 -0.069977232 -0.16809024 -197.93084 0 1719800 -197.93084 -197.93084 0.10931218 0.017467027 0.072995569 0.23747395 -197.93084 0 1719900 -197.93084 -197.93084 -0.0094654807 -0.0086836304 -0.010178841 -0.0095339712 -197.93084 0 1720000 -197.93084 -197.93084 -0.018145241 -0.02504685 -0.015883072 -0.013505801 -197.93084 0 1720100 -197.93084 -197.93084 0.016472057 0.0032208514 0.022806498 0.023388822 -197.93084 0 1720200 -197.93084 -197.93084 0.011139094 0.0089537599 0.013839184 0.010624339 -197.93084 0 1720300 -197.93084 -197.93084 -0.0029426543 -0.0059554477 -0.0080324348 0.0051599197 -197.93084 0 1720366 -197.93084 -197.93084 -0.0012549553 -0.00062131172 -0.0016998261 -0.001443728 -197.93084 0 Loop time of 32.5758 on 1 procs for 1581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.928243943 -197.93083805 -197.93083805 Force two-norm initial, final = 0.579112 9.6876e-06 Force max component initial, final = 0.531267 6.93161e-06 Final line search alpha, max atom move = 1 6.93161e-06 Iterations, force evaluations = 1581 3161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.453 | 29.453 | 29.453 | 0.0 | 90.41 Neigh | 1.2769 | 1.2769 | 1.2769 | 0.0 | 3.92 Comm | 0.60473 | 0.60473 | 0.60473 | 0.0 | 1.86 Output | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.00 Modify | 0.01563 | 0.01563 | 0.01563 | 0.0 | 0.05 Other | | 1.225 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 238 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720366 -198.00082 -198.00082 -24.354564 42.390516 16.313158 -131.76737 -198.00082 0 1720400 -198.00316 -198.00316 -8.8354644 1.332945 -13.204102 -14.635236 -198.00316 0 1720500 -198.00339 -198.00339 2.6412787 7.1880201 2.4634855 -1.7276695 -198.00339 0 1720600 -198.00348 -198.00348 -1.8535416 -2.7237663 -1.072785 -1.7640734 -198.00348 0 1720700 -198.00349 -198.00349 0.29736449 0.076662797 0.0083107519 0.80711993 -198.00349 0 1720800 -198.00349 -198.00349 0.12648771 0.02369169 0.050306759 0.30546468 -198.00349 0 1720900 -198.00349 -198.00349 0.24893694 0.08483496 0.059737999 0.60223787 -198.00349 0 1721000 -198.00349 -198.00349 0.2087522 0.07158125 0.060739108 0.49393625 -198.00349 0 1721100 -198.00349 -198.00349 -0.19371452 -0.32064957 -0.26989129 0.0093973161 -198.00349 0 1721200 -198.00349 -198.00349 0.020303851 -0.024829094 -0.087213447 0.17295409 -198.00349 0 1721300 -198.00349 -198.00349 -0.033867467 -0.036689607 -0.054109275 -0.01080352 -198.00349 0 1721400 -198.00349 -198.00349 -0.015692087 -0.015291106 -0.015421133 -0.016364022 -198.00349 0 1721500 -198.00349 -198.00349 -0.022129349 -0.021152531 -0.020954004 -0.024281511 -198.00349 0 1721574 -198.00349 -198.00349 -0.00019955523 -0.0073010018 0.0054836493 0.0012186868 -198.00349 0 Loop time of 25.4388 on 1 procs for 1208 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.000824825 -198.003494218 -198.003494218 Force two-norm initial, final = 0.577559 3.76545e-05 Force max component initial, final = 0.5373 2.97557e-05 Final line search alpha, max atom move = 1 2.97557e-05 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.762 | 22.762 | 22.762 | 0.0 | 89.48 Neigh | 1.5087 | 1.5087 | 1.5087 | 0.0 | 5.93 Comm | 0.31966 | 0.31966 | 0.31966 | 0.0 | 1.26 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.00 Modify | 0.014827 | 0.014827 | 0.014827 | 0.0 | 0.06 Other | | 0.8332 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 276 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1721574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721574 -198.07043 -198.07043 -20.607617 35.311108 23.010807 -120.14477 -198.07043 0 1721600 -198.07255 -198.07255 -2.1808114 9.0745366 3.6903264 -19.307297 -198.07255 0 1721700 -198.0728 -198.0728 1.8688529 2.6932236 1.5332233 1.3801117 -198.0728 0 1721800 -198.07282 -198.07282 0.89404597 1.756262 0.54594698 0.3799289 -198.07282 0 1721900 -198.07282 -198.07282 -0.20082605 -0.33544314 -0.29886546 0.031830459 -198.07282 0 1722000 -198.07282 -198.07282 -0.052411586 0.14207804 -0.035786423 -0.26352637 -198.07282 0 1722100 -198.07282 -198.07282 -0.16674496 -0.083803549 -0.043037151 -0.37339419 -198.07282 0 1722200 -198.07282 -198.07282 -0.12760292 -0.063512472 -0.06729972 -0.25199656 -198.07282 0 1722300 -198.07282 -198.07282 -0.028309304 -0.085220658 -0.02528823 0.025580978 -198.07282 0 1722400 -198.07282 -198.07282 -0.012780632 -0.046977716 0.049365162 -0.040729341 -198.07282 0 1722500 -198.07282 -198.07282 -0.13355729 -0.20438951 -0.20399568 0.0077133158 -198.07282 0 1722600 -198.07282 -198.07282 0.22330939 0.17152683 0.20310514 0.29529621 -198.07282 0 1722700 -198.07282 -198.07282 0.029231417 0.027254348 0.043696214 0.016743688 -198.07282 0 1722800 -198.07282 -198.07282 -0.018584776 -0.021986877 -0.011013676 -0.022753776 -198.07282 0 1722900 -198.07282 -198.07282 -0.00026539099 -0.00057634547 0.00019675566 -0.00041658316 -198.07282 0 1723000 -198.07282 -198.07282 -0.0020068051 -0.0022641728 -0.0021717621 -0.0015844803 -198.07282 0 1723056 -198.07282 -198.07282 -4.9771343e-07 2.6808879e-07 -3.4137867e-07 -1.4198504e-06 -198.07282 0 Loop time of 30.0393 on 1 procs for 1482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.070429476 -198.072818601 -198.072818601 Force two-norm initial, final = 0.528138 9.98145e-07 Force max component initial, final = 0.489786 2.26849e-07 Final line search alpha, max atom move = 0.5 1.13424e-07 Iterations, force evaluations = 1482 2964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.494 | 27.494 | 27.494 | 0.0 | 91.53 Neigh | 0.85284 | 0.85284 | 0.85284 | 0.0 | 2.84 Comm | 0.43757 | 0.43757 | 0.43757 | 0.0 | 1.46 Output | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.00 Modify | 0.011328 | 0.011328 | 0.011328 | 0.0 | 0.04 Other | | 1.243 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 147 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 : 1723056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723056 -198.13298 -198.13298 -19.469608 23.364688 27.594736 -109.36825 -198.13298 0 1723100 -198.13458 -198.13458 6.593029 3.2474238 12.063526 4.4681369 -198.13458 0 1723200 -198.13486 -198.13486 -4.3924998 -2.5929019 -4.0002061 -6.5843915 -198.13486 0 1723300 -198.1349 -198.1349 -1.0169036 -3.3073138 -0.7101889 0.96679194 -198.1349 0 1723400 -198.13492 -198.13492 -0.1798668 0.39568611 -0.49863163 -0.43665487 -198.13492 0 1723500 -198.13492 -198.13492 0.20220025 0.28963219 0.35531711 -0.038348562 -198.13492 0 1723600 -198.13492 -198.13492 0.19792373 0.38247326 0.33660703 -0.12530911 -198.13492 0 1723700 -198.13492 -198.13492 -0.0048723489 0.01548335 0.014244539 -0.044344936 -198.13492 0 1723800 -198.13492 -198.13492 0.073875931 0.1156081 0.12547554 -0.019455854 -198.13492 0 1723900 -198.13492 -198.13492 0.085400109 0.044860767 0.13816782 0.07317174 -198.13492 0 1724000 -198.13492 -198.13492 -0.024286455 -0.02214278 -0.038106063 -0.012610524 -198.13492 0 1724100 -198.13492 -198.13492 0.00089571993 0.014066954 0.0064020136 -0.017781808 -198.13492 0 1724200 -198.13492 -198.13492 -5.4898924e-05 -0.0044812867 0.0014030397 0.0029135503 -198.13492 0 1724300 -198.13492 -198.13492 9.4850167e-05 -0.00097928082 0.00077070389 0.00049312742 -198.13492 0 1724400 -198.13492 -198.13492 -0.00063750647 -0.0036828674 0.0018522683 -8.1920352e-05 -198.13492 0 1724500 -198.13492 -198.13492 0.0015346298 -0.0011182667 0.002159552 0.0035626041 -198.13492 0 1724526 -198.13492 -198.13492 0.00022406002 0.00039461974 0.0032262706 -0.0029487103 -198.13492 0 Loop time of 30.8408 on 1 procs for 1470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.132975816 -198.134918859 -198.134918859 Force two-norm initial, final = 0.477585 1.87652e-05 Force max component initial, final = 0.445818 1.31479e-05 Final line search alpha, max atom move = 1 1.31479e-05 Iterations, force evaluations = 1470 2939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.084 | 27.084 | 27.084 | 0.0 | 87.82 Neigh | 1.866 | 1.866 | 1.866 | 0.0 | 6.05 Comm | 0.49494 | 0.49494 | 0.49494 | 0.0 | 1.60 Output | 0.00074339 | 0.00074339 | 0.00074339 | 0.0 | 0.00 Modify | 0.0031316 | 0.0031316 | 0.0031316 | 0.0 | 0.01 Other | | 1.392 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 329 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724526 -198.18458 -198.18458 -16.85432 7.7759318 32.285908 -90.624801 -198.18458 0 1724600 -198.18582 -198.18582 -0.829797 -0.16312913 -3.6953547 1.3690928 -198.18582 0 1724700 -198.18592 -198.18592 1.2100259 -4.012864 1.7743662 5.8685755 -198.18592 0 1724800 -198.18593 -198.18593 -0.71865205 0.89934925 -2.3207873 -0.73451807 -198.18593 0 1724900 -198.18593 -198.18593 0.067688577 -0.21487022 -0.0038940222 0.42182998 -198.18593 0 1725000 -198.18593 -198.18593 -0.10773927 -0.22002701 -0.25802023 0.15482943 -198.18593 0 1725100 -198.18593 -198.18593 0.0027400105 -0.17558054 -0.21524114 0.39904171 -198.18593 0 1725200 -198.18593 -198.18593 -0.21920854 -0.48325137 -0.48742695 0.31305271 -198.18593 0 1725300 -198.18593 -198.18593 -0.0099539216 -0.027152124 -0.0056098823 0.0029002413 -198.18593 0 1725400 -198.18593 -198.18593 -0.0040535283 -0.015327684 0.0077326639 -0.0045655647 -198.18593 0 1725500 -198.18593 -198.18593 0.00086873906 0.0017558288 0.00085237718 -1.988846e-06 -198.18593 0 1725525 -198.18593 -198.18593 -0.0074671255 -0.0033302297 -0.0025590905 -0.016512056 -198.18593 0 Loop time of 20.6488 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184575669 -198.185932064 -198.185932064 Force two-norm initial, final = 0.399926 6.98456e-05 Force max component initial, final = 0.369349 6.73101e-05 Final line search alpha, max atom move = 1 6.73101e-05 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.597 | 18.597 | 18.597 | 0.0 | 90.06 Neigh | 0.92535 | 0.92535 | 0.92535 | 0.0 | 4.48 Comm | 0.30643 | 0.30643 | 0.30643 | 0.0 | 1.48 Output | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.00 Modify | 0.026319 | 0.026319 | 0.026319 | 0.0 | 0.13 Other | | 0.7932 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1725525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725525 -198.22213 -198.22213 -11.814788 -8.9532505 37.911032 -64.402146 -198.22213 0 1725600 -198.22282 -198.22282 -4.0997375 -4.2437 -3.4780438 -4.5774687 -198.22282 0 1725700 -198.22285 -198.22285 0.43297373 0.4797818 2.2138431 -1.3947037 -198.22285 0 1725800 -198.22286 -198.22286 -0.17753871 -0.20386079 -0.12472654 -0.20402881 -198.22286 0 1725900 -198.22287 -198.22287 -0.041076491 -0.043966182 -0.034216668 -0.045046623 -198.22287 0 1726000 -198.22287 -198.22287 -0.012456951 -0.043257142 -0.014712821 0.02059911 -198.22287 0 1726100 -198.22287 -198.22287 0.0061759083 0.0096096438 -0.028182364 0.037100446 -198.22287 0 1726200 -198.22287 -198.22287 -0.022833982 -0.05834946 -0.013480295 0.003327809 -198.22287 0 1726300 -198.22287 -198.22287 3.7375108e-07 9.3126564e-06 -7.1872333e-06 -1.0041698e-06 -198.22287 0 1726307 -198.22287 -198.22287 -2.6660733e-05 -9.7325995e-05 0.0001270513 -0.0001097075 -198.22287 0 Loop time of 16.3626 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.222133472 -198.222865631 -198.222865631 Force two-norm initial, final = 0.311177 7.94396e-07 Force max component initial, final = 0.262432 5.17557e-07 Final line search alpha, max atom move = 1 5.17557e-07 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.708 | 14.708 | 14.708 | 0.0 | 89.89 Neigh | 0.79174 | 0.79174 | 0.79174 | 0.0 | 4.84 Comm | 0.24888 | 0.24888 | 0.24888 | 0.0 | 1.52 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0016532 | 0.0016532 | 0.0016532 | 0.0 | 0.01 Other | | 0.6124 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 164 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726307 -198.24395 -198.24395 -4.8221366 -24.120226 41.197313 -31.543497 -198.24395 0 1726400 -198.24419 -198.24419 0.34650233 0.22944912 0.94904433 -0.13898646 -198.24419 0 1726500 -198.2442 -198.2442 -0.29791528 0.12830386 0.063329251 -1.085379 -198.2442 0 1726600 -198.2442 -198.2442 -0.10142196 -0.020271046 -0.16544271 -0.11855214 -198.2442 0 1726700 -198.2442 -198.2442 0.042965891 0.086677837 0.038028488 0.004191347 -198.2442 0 1726800 -198.2442 -198.2442 0.0016122387 0.0073676367 0.0049664368 -0.0074973574 -198.2442 0 1726900 -198.2442 -198.2442 0.001035611 -0.0029655364 0.0045755173 0.001496852 -198.2442 0 1727000 -198.2442 -198.2442 -4.8340065e-05 -0.00011825241 5.4916614e-05 -8.1684402e-05 -198.2442 0 1727038 -198.2442 -198.2442 4.2508104e-07 3.0511157e-07 -5.263069e-08 1.0227622e-06 -198.2442 0 Loop time of 15.1489 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.243951062 -198.244201197 -198.244201197 Force two-norm initial, final = 0.235148 2.33707e-07 Force max component initial, final = 0.167854 5.58918e-08 Final line search alpha, max atom move = 0.5 2.79459e-08 Iterations, force evaluations = 731 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.724 | 13.724 | 13.724 | 0.0 | 90.60 Neigh | 0.53481 | 0.53481 | 0.53481 | 0.0 | 3.53 Comm | 0.32693 | 0.32693 | 0.32693 | 0.0 | 2.16 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.026035 | 0.026035 | 0.026035 | 0.0 | 0.17 Other | | 0.5365 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 126 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 : 1727038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727038 -198.25005 -198.25005 -3.7038013 -42.287487 44.177007 -13.000924 -198.25005 0 1727100 -198.25014 -198.25014 0.20469677 0.25660543 0.26230067 0.095184218 -198.25014 0 1727200 -198.25014 -198.25014 0.38771248 0.62932594 0.62531427 -0.091502783 -198.25014 0 1727300 -198.25014 -198.25014 0.21102117 0.33652741 0.33024006 -0.033703946 -198.25014 0 1727400 -198.25014 -198.25014 0.61687218 0.83717563 0.74975044 0.26369046 -198.25014 0 1727500 -198.25014 -198.25014 -0.13044313 -0.07597628 -0.060962652 -0.25439045 -198.25014 0 1727600 -198.25014 -198.25014 -0.13114909 -0.098566467 0.0013399022 -0.2962207 -198.25014 0 1727700 -198.25014 -198.25014 -0.12874592 -0.029684407 -0.10707918 -0.24947419 -198.25014 0 1727800 -198.25014 -198.25014 -0.020322439 -0.179282 -0.12482755 0.24314223 -198.25014 0 1727900 -198.25014 -198.25014 -0.010678664 -0.0029618267 -0.0094877933 -0.019586373 -198.25014 0 1728000 -198.25014 -198.25014 0.039856071 0.061047676 0.06415438 -0.0056338434 -198.25014 0 1728100 -198.25014 -198.25014 -0.00011963446 0.0005380447 -0.0027067281 0.00180978 -198.25014 0 1728200 -198.25014 -198.25014 -0.0022320769 0.0025480414 -0.0136497 0.0044054279 -198.25014 0 1728300 -198.25014 -198.25014 0.00060325026 -0.0059851689 -0.012362732 0.020157651 -198.25014 0 1728400 -198.25014 -198.25014 -0.00055529949 -0.0069732933 -0.0025035423 0.0078109371 -198.25014 0 1728500 -198.25014 -198.25014 0.010993668 0.0011775292 0.030773567 0.0010299069 -198.25014 0 1728600 -198.25014 -198.25014 -0.00024022082 -0.00029100995 -0.00045713853 2.7486012e-05 -198.25014 0 1728700 -198.25014 -198.25014 5.7191413e-08 1.6607336e-06 3.4819232e-07 -1.8373517e-06 -198.25014 0 1728788 -198.25014 -198.25014 1.829735e-08 3.8154001e-08 -7.9112937e-08 9.5850986e-08 -198.25014 0 Loop time of 34.7962 on 1 procs for 1750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.250050135 -198.250144762 -198.250144762 Force two-norm initial, final = 0.254939 6.8877e-10 Force max component initial, final = 0.179987 3.9051e-10 Final line search alpha, max atom move = 1 3.9051e-10 Iterations, force evaluations = 1750 3500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.562 | 32.562 | 32.562 | 0.0 | 93.58 Neigh | 0.27705 | 0.27705 | 0.27705 | 0.0 | 0.80 Comm | 0.54036 | 0.54036 | 0.54036 | 0.0 | 1.55 Output | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.00 Modify | 0.016143 | 0.016143 | 0.016143 | 0.0 | 0.05 Other | | 1.4 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1728788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728788 -198.2423 -198.2423 1.9977254 -55.015358 47.365065 13.643469 -198.2423 0 1728800 -198.2424 -198.2424 -1.9191488 -5.8454234 -0.066375888 0.15435282 -198.2424 0 1728900 -198.24241 -198.24241 0.32027503 0.12286455 0.46288983 0.37507072 -198.24241 0 1729000 -198.24241 -198.24241 0.013866173 -0.018086353 0.019635088 0.040049786 -198.24241 0 1729100 -198.24241 -198.24241 -0.0031465307 0.0049739347 0.0064055431 -0.02081907 -198.24241 0 1729200 -198.24241 -198.24241 -0.011519561 -0.013973336 -0.013175384 -0.0074099627 -198.24241 0 1729300 -198.24241 -198.24241 -0.017380236 -0.026323743 -0.026136182 0.00031921634 -198.24241 0 1729400 -198.24241 -198.24241 -0.01250392 -0.01941956 -0.018744807 0.0006526078 -198.24241 0 1729500 -198.24241 -198.24241 -0.0010510944 0.0038967872 0.003550799 -0.01060087 -198.24241 0 1729600 -198.24241 -198.24241 0.0084249003 0.011916976 0.011731986 0.0016257387 -198.24241 0 1729700 -198.24241 -198.24241 0.012965296 0.018093022 0.017658694 0.0031441728 -198.24241 0 1729783 -198.24241 -198.24241 -0.0043688553 -0.00016308151 -0.0004198326 -0.012523652 -198.24241 0 Loop time of 19.7608 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.242304611 -198.242409003 -198.242409003 Force two-norm initial, final = 0.301162 5.13145e-05 Force max component initial, final = 0.224116 5.10157e-05 Final line search alpha, max atom move = 1 5.10157e-05 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.568 | 18.568 | 18.568 | 0.0 | 93.96 Neigh | 0.20998 | 0.20998 | 0.20998 | 0.0 | 1.06 Comm | 0.19184 | 0.19184 | 0.19184 | 0.0 | 0.97 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.018477 | 0.018477 | 0.018477 | 0.0 | 0.09 Other | | 0.772 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 36 Dangerous builds = 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 : 1729783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729783 -198.22377 -198.22377 4.4821613 -64.543594 46.763211 31.226867 -198.22377 0 1729800 -198.22398 -198.22398 1.2565976 0.69838437 2.8148279 0.25658049 -198.22398 0 1729900 -198.22402 -198.22402 -0.29239221 0.22326391 0.44186536 -1.5423059 -198.22402 0 1730000 -198.22402 -198.22402 -0.41017952 -0.69719155 -0.72394958 0.19060257 -198.22402 0 1730100 -198.22402 -198.22402 -0.13912592 -0.2579439 -0.23709466 0.07766079 -198.22402 0 1730200 -198.22402 -198.22402 -0.058556845 -0.38059147 -0.23358912 0.43851006 -198.22402 0 1730300 -198.22402 -198.22402 -0.14329724 -0.21485315 -0.072049284 -0.14298928 -198.22402 0 1730400 -198.22402 -198.22402 0.015286728 0.016178472 0.018165424 0.011516287 -198.22402 0 1730500 -198.22402 -198.22402 0.0027592789 0.0028224803 0.0028217526 0.0026336037 -198.22402 0 1730524 -198.22402 -198.22402 -2.1023375e-06 0.00016273813 0.00013371487 -0.00030276001 -198.22402 0 Loop time of 14.9817 on 1 procs for 741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.223766473 -198.224021135 -198.224021135 Force two-norm initial, final = 0.349765 2.40441e-06 Force max component initial, final = 0.262936 1.23327e-06 Final line search alpha, max atom move = 0.5 6.16636e-07 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.755 | 13.755 | 13.755 | 0.0 | 91.81 Neigh | 0.37768 | 0.37768 | 0.37768 | 0.0 | 2.52 Comm | 0.19588 | 0.19588 | 0.19588 | 0.0 | 1.31 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 0.01 Other | | 0.6513 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 1730524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730524 -198.19834 -198.19834 8.0136856 -66.305563 45.169462 45.177157 -198.19834 0 1730600 -198.19875 -198.19875 -0.95775871 -3.2998077 -1.4709615 1.8974931 -198.19875 0 1730700 -198.19875 -198.19875 0.86563552 0.87647105 1.1504076 0.57002795 -198.19875 0 1730800 -198.19876 -198.19876 0.093374973 0.12632378 0.12313656 0.030664581 -198.19876 0 1730900 -198.19876 -198.19876 0.0087347993 0.014653413 0.0046880138 0.0068629712 -198.19876 0 1731000 -198.19876 -198.19876 -0.025783066 -0.011809605 -0.040658095 -0.024881499 -198.19876 0 1731100 -198.19876 -198.19876 0.00054936942 0.0010836761 0.0017640601 -0.001199628 -198.19876 0 1731200 -198.19876 -198.19876 -0.0045592387 -0.0057630309 -0.0056971072 -0.0022175781 -198.19876 0 1731300 -198.19876 -198.19876 3.507889e-07 -3.5110552e-06 1.1458054e-05 -6.8946321e-06 -198.19876 0 1731400 -198.19876 -198.19876 -7.2140865e-08 8.4897353e-08 -1.047176e-06 7.4585609e-07 -198.19876 0 1731500 -198.19876 -198.19876 -4.5162445e-08 9.2918692e-08 -1.8962667e-08 -2.0944336e-07 -198.19876 0 1731569 -198.19876 -198.19876 3.0408906e-07 2.8569059e-07 1.903536e-07 4.3622298e-07 -198.19876 0 Loop time of 22.2584 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.198342019 -198.198758088 -198.198758088 Force two-norm initial, final = 0.376942 2.27719e-09 Force max component initial, final = 0.270123 1.77695e-09 Final line search alpha, max atom move = 1 1.77695e-09 Iterations, force evaluations = 1045 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.257 | 20.257 | 20.257 | 0.0 | 91.01 Neigh | 0.79869 | 0.79869 | 0.79869 | 0.0 | 3.59 Comm | 0.38319 | 0.38319 | 0.38319 | 0.0 | 1.72 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.0022187 | 0.0022187 | 0.0022187 | 0.0 | 0.01 Other | | 0.8169 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 129 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 : 1731569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731569 -198.16978 -198.16978 9.6437702 -63.601565 40.728716 51.80416 -198.16978 0 1731600 -198.17022 -198.17022 5.1603205 3.6251912 1.4158146 10.439956 -198.17022 0 1731700 -198.17026 -198.17026 -0.52882219 -0.31690446 -0.29448145 -0.97508066 -198.17026 0 1731800 -198.17027 -198.17027 0.89993235 1.2876401 1.1466575 0.2654994 -198.17027 0 1731900 -198.17027 -198.17027 0.013834429 0.006827074 0.04641476 -0.011738547 -198.17027 0 1732000 -198.17027 -198.17027 0.026497228 0.057566641 -0.0057391637 0.027664208 -198.17027 0 1732100 -198.17027 -198.17027 -0.0014226227 -0.0026285481 0.00011354836 -0.0017528682 -198.17027 0 1732200 -198.17027 -198.17027 0.00015610101 -8.8693526e-05 0.00036873185 0.00018826471 -198.17027 0 1732300 -198.17027 -198.17027 -2.549174e-07 -3.8200423e-07 2.0956836e-08 -4.0370482e-07 -198.17027 0 1732400 -198.17027 -198.17027 -8.9631097e-08 -1.6237868e-07 -3.6096712e-07 2.5445251e-07 -198.17027 0 1732500 -198.17027 -198.17027 1.8097634e-09 -1.5770436e-09 5.0632743e-09 1.9430594e-09 -198.17027 0 1732583 -198.17027 -198.17027 -4.2683951e-10 -6.056223e-10 -4.4280059e-10 -2.3209565e-10 -198.17027 0 Loop time of 21.1047 on 1 procs for 1014 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169777974 -198.170269241 -198.170269241 Force two-norm initial, final = 0.375481 5.26951e-12 Force max component initial, final = 0.259127 2.46855e-12 Final line search alpha, max atom move = 1 2.46855e-12 Iterations, force evaluations = 1014 2027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.933 | 18.933 | 18.933 | 0.0 | 89.71 Neigh | 0.98067 | 0.98067 | 0.98067 | 0.0 | 4.65 Comm | 0.32845 | 0.32845 | 0.32845 | 0.0 | 1.56 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.0021639 | 0.0021639 | 0.0021639 | 0.0 | 0.01 Other | | 0.8597 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 176 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 : 1732583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732583 -198.14155 -198.14155 10.869276 -56.619629 36.182425 53.045032 -198.14155 0 1732600 -198.14196 -198.14196 -1.3718837 -1.3471914 -0.92910216 -1.8393576 -198.14196 0 1732700 -198.14201 -198.14201 3.1441529 2.3707244 4.113604 2.9481304 -198.14201 0 1732800 -198.14202 -198.14202 -0.4783296 -0.45235857 -0.89144178 -0.091188455 -198.14202 0 1732900 -198.14203 -198.14203 -0.029036881 0.0077451083 0.021015325 -0.11587108 -198.14203 0 1733000 -198.14203 -198.14203 0.049004994 0.046142269 0.0040298849 0.096842827 -198.14203 0 1733100 -198.14203 -198.14203 0.037041653 0.090085364 0.06908478 -0.048045185 -198.14203 0 1733200 -198.14203 -198.14203 0.007790925 0.007518595 0.017122413 -0.0012682327 -198.14203 0 1733300 -198.14203 -198.14203 0.0075105133 0.00019598774 0.0062580244 0.016077528 -198.14203 0 1733400 -198.14203 -198.14203 4.0884577e-05 7.2841728e-05 5.8930698e-05 -9.1186945e-06 -198.14203 0 1733498 -198.14203 -198.14203 -3.3817436e-07 -1.0427985e-06 -7.5744102e-07 7.8571647e-07 -198.14203 0 Loop time of 19.356 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.141551945 -198.142027395 -198.142027395 Force two-norm initial, final = 0.351305 6.18694e-09 Force max component initial, final = 0.2307 4.2507e-09 Final line search alpha, max atom move = 1 4.2507e-09 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.037 | 17.037 | 17.037 | 0.0 | 88.02 Neigh | 1.1515 | 1.1515 | 1.1515 | 0.0 | 5.95 Comm | 0.28574 | 0.28574 | 0.28574 | 0.0 | 1.48 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.0019991 | 0.0019991 | 0.0019991 | 0.0 | 0.01 Other | | 0.8789 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 228 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1733498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733498 -198.11649 -198.11649 9.3835567 -47.441501 29.025396 46.566775 -198.11649 0 1733500 -198.11655 -198.11655 3.7372798 8.5105688 4.5084833 -1.8072126 -198.11655 0 1733600 -198.11685 -198.11685 0.31002227 2.279751 -1.8888851 0.53920093 -198.11685 0 1733700 -198.11686 -198.11686 0.31220399 -1.5458111 0.60837677 1.8740463 -198.11686 0 1733800 -198.11686 -198.11686 -0.046464194 -0.015738763 -0.030887148 -0.092766673 -198.11686 0 1733900 -198.11686 -198.11686 0.015399243 0.0092719662 0.026552815 0.010372948 -198.11686 0 1734000 -198.11686 -198.11686 0.021768519 0.022868526 0.022653738 0.019783292 -198.11686 0 1734100 -198.11686 -198.11686 0.00029305304 2.4244637e-05 -0.0010626184 0.0019175329 -198.11686 0 1734200 -198.11686 -198.11686 -0.00092444452 -0.0011803951 -0.001527503 -6.5435454e-05 -198.11686 0 1734300 -198.11686 -198.11686 -4.8979465e-06 2.9442336e-05 -1.7981018e-05 -2.6155158e-05 -198.11686 0 1734356 -198.11686 -198.11686 -2.9165679e-06 -3.2355326e-06 -1.6520613e-05 1.1006442e-05 -198.11686 0 Loop time of 17.5641 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 = -198.116493117 -198.11685788 -198.11685788 Force two-norm initial, final = 0.297906 8.96276e-08 Force max component initial, final = 0.193322 6.73152e-08 Final line search alpha, max atom move = 1 6.73152e-08 Iterations, force evaluations = 858 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.867 | 15.867 | 15.867 | 0.0 | 90.34 Neigh | 0.71026 | 0.71026 | 0.71026 | 0.0 | 4.04 Comm | 0.30759 | 0.30759 | 0.30759 | 0.0 | 1.75 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0018048 | 0.0018048 | 0.0018048 | 0.0 | 0.01 Other | | 0.6773 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 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 : 1734356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734356 -198.09682 -198.09682 7.3501782 -35.977091 21.48755 36.540076 -198.09682 0 1734400 -198.09703 -198.09703 -2.954715 -2.4753813 -5.59684 -0.7919235 -198.09703 0 1734500 -198.09704 -198.09704 -0.44440607 0.52500112 -0.27988872 -1.5783306 -198.09704 0 1734600 -198.09704 -198.09704 0.12706916 0.15192001 0.25387047 -0.024582991 -198.09704 0 1734700 -198.09705 -198.09705 0.25325579 0.1941662 0.25613364 0.30946753 -198.09705 0 1734800 -198.09705 -198.09705 -0.0082805964 0.042111484 -0.03138109 -0.035572183 -198.09705 0 1734900 -198.09705 -198.09705 0.0057943501 -0.0055710599 0.010530839 0.012423272 -198.09705 0 1735000 -198.09705 -198.09705 -0.00093856251 -0.0040037138 -0.0022420967 0.0034301229 -198.09705 0 1735100 -198.09705 -198.09705 8.7289375e-05 0.00029538853 0.00020875643 -0.00024227683 -198.09705 0 1735200 -198.09705 -198.09705 2.6316628e-07 8.8032306e-06 5.428487e-06 -1.3442219e-05 -198.09705 0 1735220 -198.09705 -198.09705 1.3306258e-07 1.4926829e-07 1.2558815e-07 1.243313e-07 -198.09705 0 Loop time of 17.8001 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 = -198.096820758 -198.097045242 -198.097045242 Force two-norm initial, final = 0.228473 2.69363e-09 Force max component initial, final = 0.148912 6.14257e-10 Final line search alpha, max atom move = 1 6.14257e-10 Iterations, force evaluations = 864 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.033 | 16.033 | 16.033 | 0.0 | 90.07 Neigh | 0.73852 | 0.73852 | 0.73852 | 0.0 | 4.15 Comm | 0.2979 | 0.2979 | 0.2979 | 0.0 | 1.67 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.001833 | 0.001833 | 0.001833 | 0.0 | 0.01 Other | | 0.7281 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1735220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735220 -198.08404 -198.08404 3.2884988 -23.670617 12.440406 21.095707 -198.08404 0 1735300 -198.08412 -198.08412 -0.30771221 -0.17083646 -0.4062779 -0.34602227 -198.08412 0 1735400 -198.08413 -198.08413 0.18475056 -0.4517164 0.12526303 0.88070505 -198.08413 0 1735500 -198.08413 -198.08413 -0.02135341 -0.021098388 -0.023092405 -0.019869437 -198.08413 0 1735600 -198.08413 -198.08413 -0.094699839 0.045786386 -0.25361706 -0.076268847 -198.08413 0 1735700 -198.08413 -198.08413 0.00076957939 0.00067419268 0.0021918285 -0.00055728307 -198.08413 0 1735800 -198.08413 -198.08413 -0.0029367719 -0.0049645469 -0.0019760974 -0.0018696715 -198.08413 0 1735900 -198.08413 -198.08413 8.7555287e-05 6.989789e-05 0.00014912144 4.3646533e-05 -198.08413 0 1736000 -198.08413 -198.08413 1.8169138e-06 1.1444383e-06 4.4648595e-06 -1.5855632e-07 -198.08413 0 1736039 -198.08413 -198.08413 1.5534457e-06 1.1137439e-06 1.8543517e-06 1.6922414e-06 -198.08413 0 Loop time of 16.3014 on 1 procs for 819 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.08403604 -198.084126334 -198.084126334 Force two-norm initial, final = 0.140112 1.12363e-08 Force max component initial, final = 0.0964714 7.55723e-09 Final line search alpha, max atom move = 1 7.55723e-09 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.319 | 15.319 | 15.319 | 0.0 | 93.97 Neigh | 0.15297 | 0.15297 | 0.15297 | 0.0 | 0.94 Comm | 0.21506 | 0.21506 | 0.21506 | 0.0 | 1.32 Output | 0.012648 | 0.012648 | 0.012648 | 0.0 | 0.08 Modify | 0.0017929 | 0.0017929 | 0.0017929 | 0.0 | 0.01 Other | | 0.5998 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 36 Dangerous builds = 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 : 1736039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736039 -198.07911 -198.07911 2.6622205 -7.3828401 4.2627709 11.106731 -198.07911 0 1736100 -198.07913 -198.07913 0.70950519 0.17069034 0.87887253 1.0789527 -198.07913 0 1736200 -198.07913 -198.07913 -0.010184073 0.098251885 -0.26601701 0.13721291 -198.07913 0 1736300 -198.07913 -198.07913 0.0077106082 -0.031641227 0.024902967 0.029870085 -198.07913 0 1736400 -198.07913 -198.07913 -0.00099200341 -0.0026643602 -0.0032616797 0.0029500296 -198.07913 0 1736500 -198.07913 -198.07913 -0.0010760477 0.0010090533 -0.0012912481 -0.0029459482 -198.07913 0 1736600 -198.07913 -198.07913 -2.5433685e-07 -3.3015085e-07 -2.1710952e-07 -2.1575019e-07 -198.07913 0 1736700 -198.07913 -198.07913 7.1930522e-10 5.5071385e-10 2.6874047e-09 -1.0802029e-09 -198.07913 0 1736800 -198.07913 -198.07913 4.2128532e-09 4.671089e-09 5.5096822e-09 2.4577885e-09 -198.07913 0 1736815 -198.07913 -198.07913 2.2212389e-09 4.7720927e-09 2.5258493e-09 -6.342252e-10 -198.07913 0 Loop time of 15.4662 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 = -198.079113781 -198.07913083 -198.07913083 Force two-norm initial, final = 0.0576402 2.2307e-11 Force max component initial, final = 0.0452677 1.94508e-11 Final line search alpha, max atom move = 1 1.94508e-11 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.582 | 14.582 | 14.582 | 0.0 | 94.28 Neigh | 0.064908 | 0.064908 | 0.064908 | 0.0 | 0.42 Comm | 0.1984 | 0.1984 | 0.1984 | 0.0 | 1.28 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.0016053 | 0.0016053 | 0.0016053 | 0.0 | 0.01 Other | | 0.619 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 1736815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736815 -198.08253 -198.08253 -2.4865144 4.7279564 -3.8661926 -8.321307 -198.08253 0 1736900 -198.08254 -198.08254 0.058266207 -0.22272832 -0.17350962 0.57103657 -198.08254 0 1737000 -198.08254 -198.08254 -0.010571852 -0.014896236 -0.021731237 0.0049119153 -198.08254 0 1737100 -198.08254 -198.08254 -0.029243613 -0.035263417 -0.0082088473 -0.044258574 -198.08254 0 1737200 -198.08254 -198.08254 -0.0046532294 -0.0064286054 -0.013162553 0.0056314703 -198.08254 0 1737300 -198.08254 -198.08254 3.285366e-06 -0.00042076073 0.0012458671 -0.00081525029 -198.08254 0 1737400 -198.08254 -198.08254 0.00028634089 4.7578737e-05 0.00013101552 0.00068042842 -198.08254 0 1737500 -198.08254 -198.08254 -7.6531294e-07 -5.7646081e-07 -1.3499647e-06 -3.6951328e-07 -198.08254 0 1737600 -198.08254 -198.08254 -1.2191091e-08 9.6129774e-09 -4.359557e-08 -2.5906807e-09 -198.08254 0 1737700 -198.08254 -198.08254 9.5228416e-10 2.931915e-09 3.2912245e-10 -4.0418502e-10 -198.08254 0 1737761 -198.08254 -198.08254 1.0964605e-10 1.2317687e-11 8.3574901e-10 -5.1912854e-10 -198.08254 0 Loop time of 18.6938 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.082527248 -198.082536577 -198.082536577 Force two-norm initial, final = 0.0424677 4.85739e-12 Force max component initial, final = 0.033916 3.40633e-12 Final line search alpha, max atom move = 1 3.40633e-12 Iterations, force evaluations = 946 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.763 | 17.763 | 17.763 | 0.0 | 95.02 Neigh | 0.046842 | 0.046842 | 0.046842 | 0.0 | 0.25 Comm | 0.26261 | 0.26261 | 0.26261 | 0.0 | 1.40 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0020654 | 0.0020654 | 0.0020654 | 0.0 | 0.01 Other | | 0.6192 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737761 -198.09403 -198.09403 -3.4561819 18.77365 -11.163725 -17.978471 -198.09403 0 1737800 -198.09409 -198.09409 -0.23545806 0.35276007 -0.75948775 -0.29964651 -198.09409 0 1737900 -198.09409 -198.09409 -0.04012854 -0.09990766 0.41174522 -0.43222318 -198.09409 0 1738000 -198.09409 -198.09409 -0.0047319659 0.0027151693 0.010338117 -0.027249184 -198.09409 0 1738100 -198.09409 -198.09409 -0.06982185 -0.056897502 -0.10195413 -0.05061392 -198.09409 0 1738200 -198.09409 -198.09409 0.0019392944 -0.0063180208 0.0045656263 0.0075702778 -198.09409 0 1738300 -198.09409 -198.09409 -3.9752762e-05 0.00011366974 -3.3695624e-05 -0.00019923241 -198.09409 0 1738303 -198.09409 -198.09409 -0.00024179218 -0.00069945148 0.0024320091 -0.0024579342 -198.09409 0 Loop time of 10.8783 on 1 procs for 542 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.094025312 -198.094092531 -198.094092531 Force two-norm initial, final = 0.116455 1.4406e-05 Force max component initial, final = 0.076516 1.00182e-05 Final line search alpha, max atom move = 1 1.00182e-05 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.142 | 10.142 | 10.142 | 0.0 | 93.23 Neigh | 0.17308 | 0.17308 | 0.17308 | 0.0 | 1.59 Comm | 0.24674 | 0.24674 | 0.24674 | 0.0 | 2.27 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.00 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.01 Other | | 0.3148 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738303 -198.11264 -198.11264 -7.0384843 32.167233 -19.192443 -34.090243 -198.11264 0 1738400 -198.11283 -198.11283 -1.298977 -0.73993879 -0.92926448 -2.2277278 -198.11283 0 1738500 -198.11283 -198.11283 0.21793914 0.29260298 0.30437663 0.056837803 -198.11283 0 1738600 -198.11283 -198.11283 0.0026912417 0.020753292 -0.010291258 -0.002388309 -198.11283 0 1738700 -198.11283 -198.11283 0.013481898 0.009859338 0.015085964 0.015500393 -198.11283 0 1738788 -198.11283 -198.11283 -4.1590464e-06 -6.0059273e-06 -0.00010101475 9.4543541e-05 -198.11283 0 Loop time of 10.0183 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 = -198.112639014 -198.112829558 -198.112829558 Force two-norm initial, final = 0.208125 1.04982e-06 Force max component initial, final = 0.138937 4.11711e-07 Final line search alpha, max atom move = 1 4.11711e-07 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.093 | 9.093 | 9.093 | 0.0 | 90.76 Neigh | 0.43626 | 0.43626 | 0.43626 | 0.0 | 4.35 Comm | 0.11658 | 0.11658 | 0.11658 | 0.0 | 1.16 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.01 Other | | 0.3712 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 77 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1738788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738788 -198.13697 -198.13697 -9.0958249 43.363795 -26.577954 -44.073316 -198.13697 0 1738800 -198.13723 -198.13723 -1.7528995 1.3994263 4.3796002 -11.037725 -198.13723 0 1738900 -198.13729 -198.13729 1.8606648 0.53101022 1.3583314 3.6926527 -198.13729 0 1739000 -198.1373 -198.1373 0.79543199 1.228836 0.75641263 0.40104731 -198.1373 0 1739100 -198.1373 -198.1373 -0.24954042 -0.20009116 -0.12673228 -0.42179781 -198.1373 0 1739200 -198.1373 -198.1373 0.10081357 0.051341306 0.11426093 0.13683847 -198.1373 0 1739300 -198.1373 -198.1373 0.0034000119 0.003938275 -0.0011837584 0.0074455191 -198.1373 0 1739400 -198.1373 -198.1373 -3.9051295e-06 -2.2012533e-05 -0.00011274718 0.00012304433 -198.1373 0 1739500 -198.1373 -198.1373 2.2243713e-07 2.0278866e-05 1.6405886e-05 -3.6017441e-05 -198.1373 0 1739600 -198.1373 -198.1373 4.431962e-07 9.6411655e-08 1.7085484e-07 1.0623221e-06 -198.1373 0 1739700 -198.1373 -198.1373 2.4790604e-08 3.3697946e-08 3.7730496e-08 2.9433714e-09 -198.1373 0 1739762 -198.1373 -198.1373 -1.3935542e-11 -3.8841958e-10 -1.3463505e-10 4.81248e-10 -198.1373 0 Loop time of 20.0805 on 1 procs for 974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.136967616 -198.137296635 -198.137296635 Force two-norm initial, final = 0.276453 2.98975e-12 Force max component initial, final = 0.179613 1.9614e-12 Final line search alpha, max atom move = 1 1.9614e-12 Iterations, force evaluations = 974 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.194 | 18.194 | 18.194 | 0.0 | 90.60 Neigh | 0.74184 | 0.74184 | 0.74184 | 0.0 | 3.69 Comm | 0.2732 | 0.2732 | 0.2732 | 0.0 | 1.36 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.014335 | 0.014335 | 0.014335 | 0.0 | 0.07 Other | | 0.8569 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 144 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 : 1739762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739762 -198.165 -198.165 -9.7231189 53.371978 -32.920366 -49.620968 -198.165 0 1739800 -198.16539 -198.16539 1.3769275 1.6330178 1.1157974 1.3819673 -198.16539 0 1739900 -198.16543 -198.16543 -1.3076536 -1.1362639 -1.2211804 -1.5655165 -198.16543 0 1740000 -198.16543 -198.16543 -0.080961508 0.020774135 0.0020942726 -0.26575293 -198.16543 0 1740100 -198.16543 -198.16543 -0.24736019 -0.046597125 -0.089413824 -0.60606961 -198.16543 0 1740200 -198.16543 -198.16543 0.0049181338 -0.0048310869 -0.066455175 0.086040663 -198.16543 0 1740300 -198.16543 -198.16543 0.0160221 0.019445541 -0.01317708 0.04179784 -198.16543 0 1740400 -198.16543 -198.16543 0.0096989763 0.0037238016 -0.000894263 0.02626739 -198.16543 0 1740500 -198.16543 -198.16543 -0.0050737191 -0.012451134 0.0039521354 -0.0067221588 -198.16543 0 1740600 -198.16543 -198.16543 -0.0014471159 -0.0073031029 -0.0027536054 0.0057153607 -198.16543 0 1740700 -198.16543 -198.16543 -0.0011575156 -0.0014615517 -0.0034359799 0.0014249848 -198.16543 0 1740800 -198.16543 -198.16543 -0.00079976011 0.0030821206 -0.0036136927 -0.0018677082 -198.16543 0 1740900 -198.16543 -198.16543 0.00036050192 -0.00044146408 0.00077748649 0.00074548334 -198.16543 0 1740915 -198.16543 -198.16543 -2.2740775e-09 7.2651658e-06 2.23412e-06 -9.5061081e-06 -198.16543 0 Loop time of 23.6054 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.164997025 -198.165433888 -198.165433888 Force two-norm initial, final = 0.328268 5.0727e-08 Force max component initial, final = 0.217489 3.87411e-08 Final line search alpha, max atom move = 1 3.87411e-08 Iterations, force evaluations = 1153 2305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.648 | 21.648 | 21.648 | 0.0 | 91.71 Neigh | 0.59362 | 0.59362 | 0.59362 | 0.0 | 2.51 Comm | 0.39277 | 0.39277 | 0.39277 | 0.0 | 1.66 Output | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.00 Modify | 0.0024621 | 0.0024621 | 0.0024621 | 0.0 | 0.01 Other | | 0.9678 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 138 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740915 -198.19395 -198.19395 -8.8992983 61.59308 -37.759458 -50.531517 -198.19395 0 1741000 -198.19442 -198.19442 -0.34348324 -1.2904407 -1.6720098 1.9320008 -198.19442 0 1741100 -198.19443 -198.19443 0.48168362 0.96993141 0.35035622 0.12476322 -198.19443 0 1741200 -198.19443 -198.19443 0.058748836 0.039633463 0.04562835 0.090984696 -198.19443 0 1741300 -198.19443 -198.19443 -0.057298847 -0.066036518 -0.055320412 -0.050539611 -198.19443 0 1741400 -198.19443 -198.19443 0.0025063383 0.0069500916 0.0017795837 -0.0012106603 -198.19443 0 1741500 -198.19443 -198.19443 0.0041965566 0.0053439415 0.0042634962 0.0029822321 -198.19443 0 1741600 -198.19443 -198.19443 -0.00030703067 -0.0011385691 -0.0053395764 0.0055570535 -198.19443 0 1741700 -198.19443 -198.19443 -0.00014284261 -0.00040275058 -0.00059930764 0.00057353038 -198.19443 0 1741800 -198.19443 -198.19443 -2.6498355e-05 -2.3279714e-05 -1.9647319e-05 -3.6568031e-05 -198.19443 0 1741900 -198.19443 -198.19443 -1.1810563e-06 -6.0150771e-06 4.9607278e-06 -2.4888195e-06 -198.19443 0 1742000 -198.19443 -198.19443 -1.9820065e-08 -8.6480584e-08 5.3487194e-08 -2.6466806e-08 -198.19443 0 1742062 -198.19443 -198.19443 -1.6551818e-08 -2.4171949e-08 -1.329822e-08 -1.2185284e-08 -198.19443 0 Loop time of 23.3713 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.193954524 -198.194432975 -198.194432975 Force two-norm initial, final = 0.361546 2.04809e-10 Force max component initial, final = 0.250967 9.84478e-11 Final line search alpha, max atom move = 1 9.84478e-11 Iterations, force evaluations = 1147 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.701 | 21.701 | 21.701 | 0.0 | 92.85 Neigh | 0.60461 | 0.60461 | 0.60461 | 0.0 | 2.59 Comm | 0.30461 | 0.30461 | 0.30461 | 0.0 | 1.30 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.00 Modify | 0.0024233 | 0.0024233 | 0.0024233 | 0.0 | 0.01 Other | | 0.7585 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 116 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 : 1742062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742062 -198.2205 -198.2205 -8.2544578 63.003395 -43.053471 -44.713298 -198.2205 0 1742100 -198.22089 -198.22089 4.0486322 4.6049895 -1.9658552 9.5067622 -198.22089 0 1742200 -198.22092 -198.22092 2.4890567 2.0391061 4.5558968 0.87216719 -198.22092 0 1742300 -198.22093 -198.22093 0.36059239 0.40509024 0.38894714 0.28773978 -198.22093 0 1742400 -198.22093 -198.22093 0.20592362 0.32799613 0.33479754 -0.045022827 -198.22093 0 1742500 -198.22093 -198.22093 0.029507067 0.063341354 0.082947864 -0.057768017 -198.22093 0 1742600 -198.22093 -198.22093 -0.0049586469 -0.0058436161 -0.0065698961 -0.0024624284 -198.22093 0 1742700 -198.22093 -198.22093 0.0068528557 0.0043758727 -0.029109712 0.045292406 -198.22093 0 1742800 -198.22093 -198.22093 -0.0010488037 -0.0015696959 -0.0020408567 0.00046414154 -198.22093 0 1742900 -198.22093 -198.22093 -0.00012995904 -2.385126e-05 -4.9684954e-05 -0.00031634091 -198.22093 0 1743000 -198.22093 -198.22093 -1.6558012e-06 -2.5899416e-06 -3.1674334e-06 7.8997145e-07 -198.22093 0 1743100 -198.22093 -198.22093 -9.5985065e-07 -7.8429168e-07 5.1594041e-07 -2.6112007e-06 -198.22093 0 1743200 -198.22093 -198.22093 1.3865757e-06 1.2704477e-06 1.3360432e-06 1.5532362e-06 -198.22093 0 1743300 -198.22093 -198.22093 6.6594061e-07 6.1861305e-07 5.9413235e-07 7.8507642e-07 -198.22093 0 1743344 -198.22093 -198.22093 2.3607311e-07 -5.0653808e-08 5.0818529e-07 2.5068784e-07 -198.22093 0 Loop time of 25.917 on 1 procs for 1282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.220498461 -198.220929137 -198.220929137 Force two-norm initial, final = 0.362291 2.5834e-09 Force max component initial, final = 0.256693 2.07089e-09 Final line search alpha, max atom move = 1 2.07089e-09 Iterations, force evaluations = 1282 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.926 | 23.926 | 23.926 | 0.0 | 92.32 Neigh | 0.6585 | 0.6585 | 0.6585 | 0.0 | 2.54 Comm | 0.32764 | 0.32764 | 0.32764 | 0.0 | 1.26 Output | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.00 Modify | 0.023174 | 0.023174 | 0.023174 | 0.0 | 0.09 Other | | 0.9815 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 1743344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743344 -198.24093 -198.24093 -6.9650948 60.534827 -45.899452 -35.530659 -198.24093 0 1743400 -198.24121 -198.24121 -0.39930209 -0.51711289 -0.079553865 -0.60123952 -198.24121 0 1743500 -198.24122 -198.24122 -0.27049696 -0.24944623 -0.25571728 -0.30632736 -198.24122 0 1743600 -198.24122 -198.24122 -0.20383424 -0.38688429 -0.3771375 0.15251907 -198.24122 0 1743700 -198.24122 -198.24122 0.020999619 0.017404034 0.015873407 0.029721417 -198.24122 0 1743800 -198.24122 -198.24122 0.37310923 0.37362123 0.51092271 0.23478374 -198.24122 0 1743900 -198.24122 -198.24122 0.013042471 0.024030838 0.016559914 -0.0014633371 -198.24122 0 1744000 -198.24122 -198.24122 0.018032306 0.013103439 0.054681612 -0.013688134 -198.24122 0 1744100 -198.24122 -198.24122 0.0086619106 0.012941782 0.0097563947 0.0032875554 -198.24122 0 1744200 -198.24122 -198.24122 -0.023566624 -0.014038725 -0.028919455 -0.027741693 -198.24122 0 1744300 -198.24122 -198.24122 0.00052945988 0.00055961508 0.00077956543 0.00024919912 -198.24122 0 1744400 -198.24122 -198.24122 3.6596438e-08 1.2256693e-06 -7.399142e-07 -3.7596575e-07 -198.24122 0 1744467 -198.24122 -198.24122 -7.7791428e-08 -1.0678037e-06 -9.4192849e-07 1.7763579e-06 -198.24122 0 Loop time of 22.5792 on 1 procs for 1123 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.24092846 -198.24122097 -198.24122097 Force two-norm initial, final = 0.342909 1.21053e-08 Force max component initial, final = 0.246615 7.23736e-09 Final line search alpha, max atom move = 0.5 3.61868e-09 Iterations, force evaluations = 1123 2245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.804 | 20.804 | 20.804 | 0.0 | 92.14 Neigh | 0.47798 | 0.47798 | 0.47798 | 0.0 | 2.12 Comm | 0.40929 | 0.40929 | 0.40929 | 0.0 | 1.81 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.00 Modify | 0.002404 | 0.002404 | 0.002404 | 0.0 | 0.01 Other | | 0.8853 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 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 : 1744467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744467 -198.25145 -198.25145 -2.4741467 56.796292 -46.947117 -17.271615 -198.25145 0 1744500 -198.25157 -198.25157 -1.212874 1.7778699 -4.6541608 -0.762331 -198.25157 0 1744600 -198.25158 -198.25158 -0.12221312 0.19469157 0.35375237 -0.9150833 -198.25158 0 1744700 -198.25158 -198.25158 0.17955555 0.34105853 0.31381849 -0.11621035 -198.25158 0 1744800 -198.25158 -198.25158 0.11389031 0.23448181 0.23573066 -0.12854155 -198.25158 0 1744900 -198.25158 -198.25158 0.07211673 0.016974648 0.019296902 0.18007864 -198.25158 0 1745000 -198.25158 -198.25158 0.013522089 0.075018562 0.072548993 -0.10700129 -198.25158 0 1745100 -198.25158 -198.25158 0.042733804 0.053357352 0.053060957 0.021783102 -198.25158 0 1745200 -198.25158 -198.25158 -0.11461056 -0.04931662 -0.15018196 -0.14433311 -198.25158 0 1745300 -198.25158 -198.25158 -0.0007566051 -0.0022140887 -0.0013191081 0.0012633815 -198.25158 0 1745400 -198.25158 -198.25158 8.3159901e-05 -9.928158e-05 0.00011841483 0.00023034645 -198.25158 0 1745500 -198.25158 -198.25158 -8.9115366e-05 -0.00011866265 -9.9700545e-05 -4.8982905e-05 -198.25158 0 1745579 -198.25158 -198.25158 -4.2786465e-09 -1.0160733e-07 8.6716899e-08 2.0544909e-09 -198.25158 0 Loop time of 22.1714 on 1 procs for 1112 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.251446697 -198.251578655 -198.251578655 Force two-norm initial, final = 0.308711 1.09995e-08 Force max component initial, final = 0.23137 2.21105e-09 Final line search alpha, max atom move = 0.5 1.10552e-09 Iterations, force evaluations = 1112 2223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.642 | 20.642 | 20.642 | 0.0 | 93.10 Neigh | 0.20978 | 0.20978 | 0.20978 | 0.0 | 0.95 Comm | 0.36758 | 0.36758 | 0.36758 | 0.0 | 1.66 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.022717 | 0.022717 | 0.022717 | 0.0 | 0.10 Other | | 0.9287 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1745579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745579 -198.24867 -198.24867 0.30664416 45.155811 -46.339579 2.1037005 -198.24867 0 1745600 -198.24873 -198.24873 0.68746497 0.42057453 1.2677391 0.37408129 -198.24873 0 1745700 -198.24874 -198.24874 -0.07615378 0.26680043 -0.23200329 -0.26325848 -198.24874 0 1745800 -198.24874 -198.24874 -0.10821219 -0.027480786 -0.074214895 -0.2229409 -198.24874 0 1745900 -198.24874 -198.24874 -0.164976 -0.090365203 -0.060866154 -0.34369663 -198.24874 0 1746000 -198.24874 -198.24874 -0.080242484 -0.15438547 -0.14937043 0.063028458 -198.24874 0 1746100 -198.24874 -198.24874 -0.12393781 -0.084289249 -0.028625603 -0.25889858 -198.24874 0 1746200 -198.24874 -198.24874 -0.14145967 -0.049904873 -0.092301411 -0.28217271 -198.24874 0 1746300 -198.24874 -198.24874 0.0096213894 0.021041275 0.020564743 -0.01274185 -198.24874 0 1746400 -198.24874 -198.24874 -0.014953895 -0.0076712375 -0.0077894582 -0.02940099 -198.24874 0 1746500 -198.24874 -198.24874 0.12549759 0.16391609 0.16383115 0.048745526 -198.24874 0 1746600 -198.24874 -198.24874 0.034283981 0.076773927 0.018823034 0.0072549836 -198.24874 0 1746700 -198.24874 -198.24874 9.8951375e-05 -0.00026047515 0.0012163894 -0.00065906011 -198.24874 0 1746800 -198.24874 -198.24874 -0.00033825373 0.00020280051 0.00010351761 -0.0013210793 -198.24874 0 1746900 -198.24874 -198.24874 -3.062493e-06 -1.8631905e-06 1.589339e-05 -2.3217679e-05 -198.24874 0 1747000 -198.24874 -198.24874 5.3981808e-06 5.9759011e-06 4.8436776e-06 5.3749636e-06 -198.24874 0 1747100 -198.24874 -198.24874 2.0264368e-06 1.1720148e-08 2.8997539e-06 3.1678363e-06 -198.24874 0 1747200 -198.24874 -198.24874 -2.6649168e-07 2.227484e-06 1.7826592e-06 -4.8096182e-06 -198.24874 0 1747300 -198.24874 -198.24874 -3.9222364e-08 -2.5324699e-08 -6.8277666e-08 -2.4064728e-08 -198.24874 0 1747400 -198.24874 -198.24874 -1.3764927e-08 1.8005127e-08 -1.4354204e-08 -4.4945705e-08 -198.24874 0 1747500 -198.24874 -198.24874 2.506828e-09 3.0685892e-09 4.4000818e-09 5.1812968e-11 -198.24874 0 1747529 -198.24874 -198.24874 1.9125676e-09 6.8932993e-09 2.3455079e-09 -3.5011045e-09 -198.24874 0 Loop time of 38.4045 on 1 procs for 1950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.248673081 -198.248737505 -198.248737505 Force two-norm initial, final = 0.263799 3.30481e-11 Force max component initial, final = 0.188769 2.80729e-11 Final line search alpha, max atom move = 1 2.80729e-11 Iterations, force evaluations = 1950 3898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.157 | 36.157 | 36.157 | 0.0 | 94.15 Neigh | 0.082518 | 0.082518 | 0.082518 | 0.0 | 0.21 Comm | 0.57043 | 0.57043 | 0.57043 | 0.0 | 1.49 Output | 0.013153 | 0.013153 | 0.013153 | 0.0 | 0.03 Modify | 0.024375 | 0.024375 | 0.024375 | 0.0 | 0.06 Other | | 1.557 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1747529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747529 -198.23051 -198.23051 5.5010464 30.780621 -44.240177 29.962695 -198.23051 0 1747600 -198.23071 -198.23071 -0.24148351 1.3893743 -2.8188329 0.70500806 -198.23071 0 1747700 -198.23072 -198.23072 0.49829757 0.86766242 0.6366494 -0.0094191068 -198.23072 0 1747800 -198.23072 -198.23072 0.24366131 0.39939944 0.47460606 -0.14302156 -198.23072 0 1747900 -198.23072 -198.23072 0.21951817 0.07470116 0.06841865 0.51543471 -198.23072 0 1748000 -198.23072 -198.23072 0.28456605 0.21795345 0.22827217 0.40747254 -198.23072 0 1748100 -198.23072 -198.23072 -0.0060811339 0.0062930757 -0.021231294 -0.0033051831 -198.23072 0 1748200 -198.23072 -198.23072 -0.00029953009 -0.0055258295 -0.00042474478 0.005051984 -198.23072 0 1748300 -198.23072 -198.23072 -4.3735193e-06 0.0008222419 -0.0011675237 0.00033216122 -198.23072 0 1748400 -198.23072 -198.23072 3.773123e-06 -1.7927405e-05 -1.1282986e-05 4.0529759e-05 -198.23072 0 1748500 -198.23072 -198.23072 4.7235146e-09 3.1482247e-08 1.6907553e-10 -1.7480779e-08 -198.23072 0 1748562 -198.23072 -198.23072 4.7090352e-08 2.8035234e-09 9.0637439e-08 4.7830094e-08 -198.23072 0 Loop time of 20.5154 on 1 procs for 1033 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.230507514 -198.230719324 -198.230719324 Force two-norm initial, final = 0.25259 4.22148e-10 Force max component initial, final = 0.18022 3.69388e-10 Final line search alpha, max atom move = 1 3.69388e-10 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.987 | 18.987 | 18.987 | 0.0 | 92.55 Neigh | 0.35285 | 0.35285 | 0.35285 | 0.0 | 1.72 Comm | 0.30644 | 0.30644 | 0.30644 | 0.0 | 1.49 Output | 0.012709 | 0.012709 | 0.012709 | 0.0 | 0.06 Modify | 0.0022409 | 0.0022409 | 0.0022409 | 0.0 | 0.01 Other | | 0.8539 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 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 : 1748562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748562 -198.1963 -198.1963 13.066939 15.11492 -39.751377 63.837274 -198.1963 0 1748600 -198.19687 -198.19687 3.3959676 9.6780529 1.2144371 -0.70458704 -198.19687 0 1748700 -198.19692 -198.19692 3.0175486 3.6515809 -0.24714225 5.6482072 -198.19692 0 1748800 -198.19694 -198.19694 0.2020905 0.08668599 0.13289697 0.38668853 -198.19694 0 1748900 -198.19694 -198.19694 -0.25528903 -0.1512504 -0.092185815 -0.52243089 -198.19694 0 1749000 -198.19694 -198.19694 -0.049012205 -0.14218145 0.11255006 -0.11740523 -198.19694 0 1749100 -198.19694 -198.19694 -0.046550068 -0.060497679 -0.11167612 0.032523593 -198.19694 0 1749200 -198.19694 -198.19694 0.0031570944 -0.021278484 7.4676895e-05 0.030675091 -198.19694 0 1749300 -198.19694 -198.19694 -0.0040051538 -0.0030062574 -0.007410105 -0.0015990991 -198.19694 0 1749383 -198.19694 -198.19694 0.00024206452 -0.0015720485 0.00043871345 0.0018595286 -198.19694 0 Loop time of 17.615 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196300369 -198.196944112 -198.196944112 Force two-norm initial, final = 0.316462 1.15677e-05 Force max component initial, final = 0.260089 7.57512e-06 Final line search alpha, max atom move = 1 7.57512e-06 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.242 | 15.242 | 15.242 | 0.0 | 86.53 Neigh | 1.3862 | 1.3862 | 1.3862 | 0.0 | 7.87 Comm | 0.2696 | 0.2696 | 0.2696 | 0.0 | 1.53 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0342 | 0.0342 | 0.0342 | 0.0 | 0.19 Other | | 0.6828 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 265 Dangerous builds = 189 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749383 -198.14741 -198.14741 15.247494 -4.0009336 -35.391201 85.134618 -198.14741 0 1749400 -198.14838 -198.14838 8.6218182 -26.998677 20.957473 31.906659 -198.14838 0 1749500 -198.14862 -198.14862 2.5463511 1.1541451 5.1377598 1.3471483 -198.14862 0 1749600 -198.14863 -198.14863 -0.24903744 -0.041704378 -0.10652349 -0.59888447 -198.14863 0 1749700 -198.14863 -198.14863 -0.32525536 -0.10706237 -0.1826039 -0.68609979 -198.14863 0 1749800 -198.14863 -198.14863 0.00031051172 0.032914828 0.040543157 -0.072526449 -198.14863 0 1749900 -198.14863 -198.14863 0.0083767124 0.037623461 -0.036828763 0.024335439 -198.14863 0 1750000 -198.14863 -198.14863 0.0037609735 0.0036753305 0.0037896407 0.0038179494 -198.14863 0 1750100 -198.14863 -198.14863 -5.4755835e-05 -5.9915813e-05 -5.3052595e-06 -9.9046433e-05 -198.14863 0 1750200 -198.14863 -198.14863 -1.1959712e-11 -1.1529518e-09 -4.6508801e-09 5.7679527e-09 -198.14863 0 1750300 -198.14863 -198.14863 6.4673736e-10 7.5849089e-10 1.4629349e-09 -2.8121365e-10 -198.14863 0 1750400 -198.14863 -198.14863 1.1083759e-09 1.8183684e-09 1.0896046e-09 4.171546e-10 -198.14863 0 1750500 -198.14863 -198.14863 -3.6035291e-09 -3.0474469e-09 -2.8899602e-09 -4.8731801e-09 -198.14863 0 1750600 -198.14863 -198.14863 -1.1518152e-09 -1.3194201e-09 -1.8601418e-09 -2.758837e-10 -198.14863 0 1750624 -198.14863 -198.14863 3.0099606e-10 -2.3204837e-10 3.7721901e-10 7.5781754e-10 -198.14863 0 Loop time of 24.9959 on 1 procs for 1241 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.147406617 -198.14863342 -198.14863342 Force two-norm initial, final = 0.382715 3.6845e-12 Force max component initial, final = 0.346899 3.08728e-12 Final line search alpha, max atom move = 1 3.08728e-12 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.979 | 22.979 | 22.979 | 0.0 | 91.93 Neigh | 0.57851 | 0.57851 | 0.57851 | 0.0 | 2.31 Comm | 0.3759 | 0.3759 | 0.3759 | 0.0 | 1.50 Output | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.00 Modify | 0.010854 | 0.010854 | 0.010854 | 0.0 | 0.04 Other | | 1.051 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 114 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 : 1750624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750624 -198.08668 -198.08668 19.891294 -19.628618 -29.52587 108.82837 -198.08668 0 1750700 -198.08845 -198.08845 1.5132806 -3.1649092 1.5721901 6.132561 -198.08845 0 1750800 -198.08852 -198.08852 2.9181908 2.5693709 3.1284129 3.0567885 -198.08852 0 1750900 -198.08855 -198.08855 1.0026178 2.1421393 1.7998709 -0.9341567 -198.08855 0 1751000 -198.08855 -198.08855 -0.67960699 -0.74285786 -0.72694786 -0.56901526 -198.08855 0 1751100 -198.08855 -198.08855 -0.12968022 -0.26244886 -0.26952579 0.14293401 -198.08855 0 1751200 -198.08855 -198.08855 -0.030762178 -0.016922649 -0.030405999 -0.044957885 -198.08855 0 1751300 -198.08855 -198.08855 -0.0044552986 0.0031959795 -0.0046876978 -0.011874177 -198.08855 0 1751400 -198.08855 -198.08855 -0.0065873037 -0.006266158 -0.0025910432 -0.01090471 -198.08855 0 1751500 -198.08855 -198.08855 -0.0016298477 0.0016116192 -0.00052521722 -0.0059759451 -198.08855 0 1751600 -198.08855 -198.08855 0.00042027273 -0.0021166044 -0.0018540758 0.0052314985 -198.08855 0 1751681 -198.08855 -198.08855 -1.473342e-08 1.0516296e-06 -3.6893952e-06 2.5935653e-06 -198.08855 0 Loop time of 22.2524 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.086676133 -198.088550386 -198.088550386 Force two-norm initial, final = 0.474967 4.63628e-08 Force max component initial, final = 0.443515 1.50396e-08 Final line search alpha, max atom move = 0.5 7.51982e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.72 | 19.72 | 19.72 | 0.0 | 88.62 Neigh | 1.2597 | 1.2597 | 1.2597 | 0.0 | 5.66 Comm | 0.25738 | 0.25738 | 0.25738 | 0.0 | 1.16 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Modify | 0.022673 | 0.022673 | 0.022673 | 0.0 | 0.10 Other | | 0.9925 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 250 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751681 -198.01777 -198.01777 24.4916 -33.490854 -24.172151 131.1378 -198.01777 0 1751700 -198.01956 -198.01956 4.5761486 -20.369613 22.051847 12.046212 -198.01956 0 1751800 -198.02012 -198.02012 -1.3535412 -1.1733683 -4.5818286 1.6945733 -198.02012 0 1751900 -198.02021 -198.02021 0.4625388 1.1595636 0.94011535 -0.7120625 -198.02021 0 1752000 -198.02025 -198.02025 0.13378415 0.14900374 0.38401728 -0.13166858 -198.02025 0 1752100 -198.02025 -198.02025 0.28354845 0.45896015 0.17949113 0.21219408 -198.02025 0 1752200 -198.02025 -198.02025 0.26874265 0.11286703 0.03742755 0.65593338 -198.02025 0 1752300 -198.02025 -198.02025 0.20572278 0.05161251 0.083671228 0.48188459 -198.02025 0 1752400 -198.02025 -198.02025 0.0041563817 -0.035878474 -0.028244293 0.076591912 -198.02025 0 1752500 -198.02026 -198.02026 0.30190183 0.14185743 0.048120861 0.71572721 -198.02026 0 1752600 -198.02026 -198.02026 -0.1081807 -0.25359399 -0.34015599 0.26920788 -198.02026 0 1752700 -198.02026 -198.02026 0.29951143 0.061514539 0.3233911 0.51362864 -198.02026 0 1752800 -198.02026 -198.02026 0.1110017 0.047491176 0.033547891 0.25196602 -198.02026 0 1752900 -198.02026 -198.02026 0.062192575 0.063202685 0.06274605 0.060628989 -198.02026 0 1753000 -198.02026 -198.02026 -0.045620601 -0.056517491 -0.029374928 -0.050969385 -198.02026 0 1753100 -198.02026 -198.02026 0.017258496 0.043679394 -0.015742494 0.023838587 -198.02026 0 1753200 -198.02026 -198.02026 -0.063242054 -0.041394852 0.059365299 -0.20769661 -198.02026 0 1753300 -198.02026 -198.02026 0.0039351747 0.0047848037 0.0025385963 0.0044821241 -198.02026 0 1753308 -198.02026 -198.02026 -0.0035658697 -0.004698085 -0.0020925801 -0.0039069438 -198.02026 0 Loop time of 33.8972 on 1 procs for 1627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.017769417 -198.020256372 -198.020256372 Force two-norm initial, final = 0.569771 3.12559e-05 Force max component initial, final = 0.53453 1.91569e-05 Final line search alpha, max atom move = 1 1.91569e-05 Iterations, force evaluations = 1627 3254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.242 | 30.242 | 30.242 | 0.0 | 89.22 Neigh | 1.7936 | 1.7936 | 1.7936 | 0.0 | 5.29 Comm | 0.56474 | 0.56474 | 0.56474 | 0.0 | 1.67 Output | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.00 Modify | 0.011635 | 0.011635 | 0.011635 | 0.0 | 0.03 Other | | 1.284 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 339 Dangerous builds = 241 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753308 -197.94501 -197.94501 24.880229 -45.690459 -19.028962 139.36011 -197.94501 0 1753400 -197.94764 -197.94764 -0.64376962 -2.8786966 -2.5995848 3.5469726 -197.94764 0 1753500 -197.94777 -197.94777 1.6667962 1.8321829 2.4994722 0.66873351 -197.94777 0 1753600 -197.94779 -197.94779 0.33299081 0.52995983 0.53821721 -0.06920461 -197.94779 0 1753700 -197.9478 -197.9478 0.20068787 0.098271904 0.12834551 0.37544618 -197.9478 0 1753800 -197.9478 -197.9478 -0.38170587 -0.65490182 -0.52882756 0.038611762 -197.9478 0 1753900 -197.9478 -197.9478 -0.049032239 0.045341373 0.064329467 -0.25676756 -197.9478 0 1754000 -197.9478 -197.9478 0.20836566 0.42231618 0.28582388 -0.083043082 -197.9478 0 1754100 -197.9478 -197.9478 0.20030806 0.05137486 0.053595519 0.49595379 -197.9478 0 1754200 -197.9478 -197.9478 0.088611717 0.069605384 0.067630461 0.12859931 -197.9478 0 1754300 -197.9478 -197.9478 0.025745982 0.10270739 0.10318575 -0.1286552 -197.9478 0 1754400 -197.9478 -197.9478 -0.1378952 -0.18664525 -0.20058778 -0.026452569 -197.9478 0 1754500 -197.9478 -197.9478 -0.092514914 -0.16558564 -0.1857571 0.073798002 -197.9478 0 1754600 -197.9478 -197.9478 -0.042192016 -0.059258696 -0.062602215 -0.0047151354 -197.9478 0 1754700 -197.9478 -197.9478 -0.00084402606 -0.0021531765 0.00054923627 -0.00092813798 -197.9478 0 1754800 -197.9478 -197.9478 0.00011721579 0.0004252727 0.00083513792 -0.00090876324 -197.9478 0 1754883 -197.9478 -197.9478 -6.9628567e-05 -0.00019007097 -0.00016754243 0.00014872771 -197.9478 0 Loop time of 32.3146 on 1 procs for 1575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.945012366 -197.94779802 -197.94779802 Force two-norm initial, final = 0.612754 1.23801e-06 Force max component initial, final = 0.568093 7.75197e-07 Final line search alpha, max atom move = 1 7.75197e-07 Iterations, force evaluations = 1575 3148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.219 | 29.219 | 29.219 | 0.0 | 90.42 Neigh | 1.2905 | 1.2905 | 1.2905 | 0.0 | 3.99 Comm | 0.52962 | 0.52962 | 0.52962 | 0.0 | 1.64 Output | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.00 Modify | 0.0033529 | 0.0033529 | 0.0033529 | 0.0 | 0.01 Other | | 1.271 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 226 Dangerous builds = 160 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754883 -197.87225 -197.87225 26.402903 -49.166376 -13.532688 141.90777 -197.87225 0 1754900 -197.87464 -197.87464 0.45523618 2.5976427 -4.6835833 3.4516491 -197.87464 0 1755000 -197.875 -197.875 2.0896248 -2.7528516 4.6649251 4.356801 -197.875 0 1755100 -197.87504 -197.87504 0.21350726 0.19511263 -0.1757415 0.62115064 -197.87504 0 1755200 -197.87505 -197.87505 0.13024345 0.14605121 0.22137111 0.023308031 -197.87505 0 1755300 -197.87505 -197.87505 -0.17156221 -0.23867179 -0.24403537 -0.03197946 -197.87505 0 1755400 -197.87505 -197.87505 -0.11831064 -0.2285852 -0.23285523 0.1065085 -197.87505 0 1755500 -197.87505 -197.87505 -0.1046843 -0.21135705 -0.20480754 0.10211169 -197.87505 0 1755600 -197.87505 -197.87505 0.18511703 0.10524964 0.10642292 0.34367854 -197.87505 0 1755700 -197.87505 -197.87505 -0.018698163 -0.028957295 -0.025281897 -0.0018552974 -197.87505 0 1755800 -197.87505 -197.87505 -0.05420312 -0.10567719 -0.091477707 0.034545537 -197.87505 0 1755900 -197.87505 -197.87505 -0.018932965 -0.018678862 -0.018153753 -0.019966281 -197.87505 0 1756000 -197.87505 -197.87505 0.00042442753 0.00052510369 0.0027819409 -0.002033762 -197.87505 0 1756100 -197.87505 -197.87505 -0.00027284661 -0.0005222209 -0.00045524229 0.00015892337 -197.87505 0 1756200 -197.87505 -197.87505 1.3690567e-06 2.4720285e-06 2.7634352e-06 -1.1282937e-06 -197.87505 0 1756208 -197.87505 -197.87505 -2.6574024e-06 -7.7435385e-06 -1.0085315e-06 7.7986282e-07 -197.87505 0 Loop time of 27.2795 on 1 procs for 1325 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.872253292 -197.875047382 -197.875047382 Force two-norm initial, final = 0.624786 3.58236e-08 Force max component initial, final = 0.578613 3.15901e-08 Final line search alpha, max atom move = 1 3.15901e-08 Iterations, force evaluations = 1325 2649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.903 | 24.903 | 24.903 | 0.0 | 91.29 Neigh | 1.1289 | 1.1289 | 1.1289 | 0.0 | 4.14 Comm | 0.34114 | 0.34114 | 0.34114 | 0.0 | 1.25 Output | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.00 Modify | 0.015142 | 0.015142 | 0.015142 | 0.0 | 0.06 Other | | 0.8909 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 193 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1756208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756208 -197.80263 -197.80263 23.534294 -55.102908 -10.824317 136.53011 -197.80263 0 1756300 -197.8051 -197.8051 1.0241234 -1.5079433 -0.3515309 4.9318444 -197.8051 0 1756400 -197.80518 -197.80518 0.55612434 1.1199872 0.014862796 0.53352306 -197.80518 0 1756500 -197.80519 -197.80519 -0.053484013 -0.039314255 -0.066796798 -0.054340988 -197.80519 0 1756600 -197.80519 -197.80519 -0.042757108 -0.087296886 0.081883466 -0.1228579 -197.80519 0 1756700 -197.80519 -197.80519 0.026621433 0.08245116 0.079103091 -0.081689953 -197.80519 0 1756800 -197.80519 -197.80519 -4.7014304e-05 0.00046197689 -0.00020432559 -0.00039869421 -197.80519 0 1756900 -197.80519 -197.80519 0.0086503026 0.0098764797 0.0070136304 0.0090607976 -197.80519 0 1757000 -197.80519 -197.80519 0.00061013152 0.0004117648 0.0010492783 0.0003693515 -197.80519 0 1757060 -197.80519 -197.80519 0.0043650925 0.0027914174 0.007068162 0.0032356982 -197.80519 0 Loop time of 17.8654 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 = -197.802632935 -197.805186204 -197.805186204 Force two-norm initial, final = 0.611463 3.43709e-05 Force max component initial, final = 0.556827 2.88322e-05 Final line search alpha, max atom move = 1 2.88322e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.002 | 16.002 | 16.002 | 0.0 | 89.57 Neigh | 0.92725 | 0.92725 | 0.92725 | 0.0 | 5.19 Comm | 0.26017 | 0.26017 | 0.26017 | 0.0 | 1.46 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.001822 | 0.001822 | 0.001822 | 0.0 | 0.01 Other | | 0.6738 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 184 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1757060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757060 -197.73876 -197.73876 21.469924 -53.440298 -8.7948399 126.64491 -197.73876 0 1757100 -197.74066 -197.74066 -1.8667458 -6.4150852 2.7392714 -1.9244238 -197.74066 0 1757200 -197.74081 -197.74081 0.56025966 3.4968952 -0.88992803 -0.92618822 -197.74081 0 1757300 -197.74088 -197.74088 1.4574141 4.6286241 2.5591774 -2.815559 -197.74088 0 1757400 -197.7409 -197.7409 0.056869748 -0.26725386 0.22815797 0.20970513 -197.7409 0 1757500 -197.74091 -197.74091 0.35015431 0.85561437 0.13036952 0.064479053 -197.74091 0 1757600 -197.74091 -197.74091 0.22000746 0.079142267 0.098885266 0.48199485 -197.74091 0 1757700 -197.74091 -197.74091 0.094642091 0.032946557 0.029617171 0.22136254 -197.74091 0 1757800 -197.74091 -197.74091 -0.28485693 -0.170514 -0.092980035 -0.59107675 -197.74091 0 1757900 -197.74091 -197.74091 0.047147188 -0.066501587 0.03451845 0.1734247 -197.74091 0 1758000 -197.74091 -197.74091 0.017267989 0.040491987 0.012786054 -0.0014740733 -197.74091 0 1758100 -197.74091 -197.74091 -0.0078996698 0.0052490761 -0.027819492 -0.0011285937 -197.74091 0 1758200 -197.74091 -197.74091 -0.00097640205 0.00047938832 -0.0010247692 -0.0023838253 -197.74091 0 1758300 -197.74091 -197.74091 -0.0019755757 -0.0042290311 -0.00074316669 -0.00095452935 -197.74091 0 1758400 -197.74091 -197.74091 -0.00021810504 -0.00032082435 -0.00087917497 0.0005456842 -197.74091 0 1758491 -197.74091 -197.74091 0.00025729347 0.0012907411 -0.00065646519 0.00013760447 -197.74091 0 Loop time of 29.8876 on 1 procs for 1431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.738764552 -197.740908067 -197.740908067 Force two-norm initial, final = 0.570414 6.28342e-06 Force max component initial, final = 0.516639 5.26801e-06 Final line search alpha, max atom move = 1 5.26801e-06 Iterations, force evaluations = 1431 2861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.711 | 26.711 | 26.711 | 0.0 | 89.37 Neigh | 1.5551 | 1.5551 | 1.5551 | 0.0 | 5.20 Comm | 0.51621 | 0.51621 | 0.51621 | 0.0 | 1.73 Output | 0.012856 | 0.012856 | 0.012856 | 0.0 | 0.04 Modify | 0.0030293 | 0.0030293 | 0.0030293 | 0.0 | 0.01 Other | | 1.089 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 286 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758491 -197.7622 -197.7622 -6.2956103 2.1474886 20.11864 -41.152959 -197.7622 0 1758500 -197.76236 -197.76236 -5.5799072 -3.5790305 -7.5614983 -5.5991928 -197.76236 0 1758600 -197.76242 -197.76242 -1.1981581 -1.3067358 -0.74548467 -1.5422537 -197.76242 0 1758700 -197.76243 -197.76243 0.071223945 0.026635556 0.036631015 0.15040526 -197.76243 0 1758800 -197.76243 -197.76243 -0.020676756 -0.020068495 -0.019205563 -0.02275621 -197.76243 0 1758900 -197.76243 -197.76243 -0.065790051 -0.083857612 -0.063821633 -0.04969091 -197.76243 0 1759000 -197.76243 -197.76243 0.036510202 0.11335413 0.039600815 -0.043424336 -197.76243 0 1759100 -197.76243 -197.76243 -0.0019752902 -0.015422418 -0.00088795511 0.010384503 -197.76243 0 1759200 -197.76243 -197.76243 0.00017401413 0.0027382882 -0.0088596999 0.0066434541 -197.76243 0 1759300 -197.76243 -197.76243 0.00098667251 -0.0054100512 0.0022975535 0.0060725152 -197.76243 0 1759400 -197.76243 -197.76243 -0.00059473571 -0.001703898 -1.8506573e-06 -7.8458498e-05 -197.76243 0 1759500 -197.76243 -197.76243 -0.0022715915 -0.0028097579 0.0017185249 -0.0057235416 -197.76243 0 1759527 -197.76243 -197.76243 -0.0040372299 -0.0024897805 -0.0054175448 -0.0042043645 -197.76243 0 Loop time of 21.3472 on 1 procs for 1036 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.762198288 -197.762432867 -197.762432867 Force two-norm initial, final = 0.189767 3.01935e-05 Force max component initial, final = 0.167919 2.21021e-05 Final line search alpha, max atom move = 1 2.21021e-05 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.482 | 19.482 | 19.482 | 0.0 | 91.26 Neigh | 0.83435 | 0.83435 | 0.83435 | 0.0 | 3.91 Comm | 0.30685 | 0.30685 | 0.30685 | 0.0 | 1.44 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.014453 | 0.014453 | 0.014453 | 0.0 | 0.07 Other | | 0.7092 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 144 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 : 1759527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759527 -197.70537 -197.70537 19.38714 -48.647559 -3.6113709 110.42035 -197.70537 0 1759600 -197.7069 -197.7069 5.141966 8.7844971 9.6015612 -2.9601603 -197.7069 0 1759700 -197.70696 -197.70696 -0.34833009 -1.2429253 0.84062827 -0.64269319 -197.70696 0 1759800 -197.70697 -197.70697 -0.54914307 0.52980381 -0.60107984 -1.5761532 -197.70697 0 1759900 -197.70697 -197.70697 -0.32627199 -0.85886384 -0.010579378 -0.10937276 -197.70697 0 1760000 -197.70698 -197.70698 -0.030949778 -0.027687278 -0.032176368 -0.032985688 -197.70698 0 1760100 -197.70698 -197.70698 0.010724587 0.023756645 0.017914945 -0.0094978291 -197.70698 0 1760200 -197.70698 -197.70698 -0.042968874 -0.054650752 -0.05971858 -0.014537289 -197.70698 0 1760240 -197.70698 -197.70698 -1.3271274e-05 0.00049272785 0.00049897571 -0.0010315174 -197.70698 0 Loop time of 15.2411 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.705371345 -197.706975232 -197.706975232 Force two-norm initial, final = 0.499754 6.85565e-06 Force max component initial, final = 0.45052 4.20804e-06 Final line search alpha, max atom move = 1 4.20804e-06 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.539 | 13.539 | 13.539 | 0.0 | 88.83 Neigh | 0.99539 | 0.99539 | 0.99539 | 0.0 | 6.53 Comm | 0.20089 | 0.20089 | 0.20089 | 0.0 | 1.32 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.0015168 | 0.0015168 | 0.0015168 | 0.0 | 0.01 Other | | 0.5038 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 182 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 : 1760240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760240 -197.65951 -197.65951 15.714209 -41.892754 -3.358454 92.393836 -197.65951 0 1760300 -197.66054 -197.66054 2.4125302 3.3849816 3.8447048 0.0079042613 -197.66054 0 1760400 -197.66058 -197.66058 2.3654502 3.6658385 3.7366081 -0.30609591 -197.66058 0 1760500 -197.6606 -197.6606 0.5863681 1.5852525 1.5760753 -1.4022235 -197.6606 0 1760600 -197.66062 -197.66062 0.30442992 0.20245991 0.18660259 0.52422727 -197.66062 0 1760700 -197.66062 -197.66062 0.039953945 -0.18827888 -0.1344892 0.44262992 -197.66062 0 1760800 -197.66062 -197.66062 0.0076140016 -0.028657438 -0.0071679318 0.058667374 -197.66062 0 1760900 -197.66062 -197.66062 0.0034344438 -0.0017861704 -0.0035668771 0.015656379 -197.66062 0 1761000 -197.66062 -197.66062 -0.013180447 -0.071816111 0.0024962242 0.029778545 -197.66062 0 1761100 -197.66062 -197.66062 0.0032157954 0.0061562596 0.0037957901 -0.00030466358 -197.66062 0 1761200 -197.66062 -197.66062 1.6635749e-05 -0.00017836805 -0.00048156273 0.00070983803 -197.66062 0 1761300 -197.66062 -197.66062 2.3070221e-05 0.00015542345 -5.8285656e-05 -2.7927137e-05 -197.66062 0 1761400 -197.66062 -197.66062 3.5702115e-06 3.6963722e-06 3.213788e-06 3.8004744e-06 -197.66062 0 1761500 -197.66062 -197.66062 1.9842112e-07 3.320876e-07 6.4269507e-08 1.9890626e-07 -197.66062 0 1761600 -197.66062 -197.66062 1.0817085e-09 -4.4557297e-10 2.5503175e-09 1.1403809e-09 -197.66062 0 1761642 -197.66062 -197.66062 -2.5900292e-10 -1.1433313e-10 -6.1906588e-10 -4.3609767e-11 -197.66062 0 Loop time of 30.4791 on 1 procs for 1402 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.659506324 -197.660616695 -197.660616695 Force two-norm initial, final = 0.420198 2.90406e-12 Force max component initial, final = 0.377051 2.52664e-12 Final line search alpha, max atom move = 1 2.52664e-12 Iterations, force evaluations = 1402 2802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.283 | 26.283 | 26.283 | 0.0 | 86.23 Neigh | 2.5093 | 2.5093 | 2.5093 | 0.0 | 8.23 Comm | 0.56938 | 0.56938 | 0.56938 | 0.0 | 1.87 Output | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.00 Modify | 0.0029681 | 0.0029681 | 0.0029681 | 0.0 | 0.01 Other | | 1.114 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 474 Dangerous builds = 417 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761642 -197.62395 -197.62395 13.570672 -31.147714 -0.93953888 72.799269 -197.62395 0 1761700 -197.62456 -197.62456 -0.91491796 -2.5817517 2.9053109 -3.0683131 -197.62456 0 1761800 -197.62461 -197.62461 1.6573427 2.7278432 3.9395505 -1.6953657 -197.62461 0 1761900 -197.62463 -197.62463 -0.87736475 -0.30814787 -0.35341822 -1.9705282 -197.62463 0 1762000 -197.62463 -197.62463 0.12734052 0.27514423 0.30359262 -0.19671529 -197.62463 0 1762100 -197.62463 -197.62463 0.23146559 -0.020259007 0.030402381 0.68425341 -197.62463 0 1762200 -197.62463 -197.62463 -0.10303609 -0.049574831 -0.055810704 -0.20372274 -197.62463 0 1762300 -197.62463 -197.62463 0.037076963 0.070171353 0.066120618 -0.025061082 -197.62463 0 1762400 -197.62463 -197.62463 0.015812321 0.057219091 -0.047788396 0.038006269 -197.62463 0 1762500 -197.62463 -197.62463 -0.00018026838 -0.00023244653 -0.00010395295 -0.00020440565 -197.62463 0 1762600 -197.62463 -197.62463 8.2779356e-06 4.0534629e-05 2.9919484e-05 -4.5620306e-05 -197.62463 0 1762700 -197.62463 -197.62463 8.9648458e-08 7.2028643e-07 2.4113859e-08 -4.7545491e-07 -197.62463 0 1762800 -197.62463 -197.62463 4.7844598e-09 -9.1583686e-09 1.7611725e-08 5.9000232e-09 -197.62463 0 1762849 -197.62463 -197.62463 -1.9875913e-09 -1.1410868e-09 -1.9070343e-09 -2.9146529e-09 -197.62463 0 Loop time of 25.5369 on 1 procs for 1207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.623954533 -197.624631718 -197.624631718 Force two-norm initial, final = 0.327847 1.51614e-11 Force max component initial, final = 0.297139 1.18956e-11 Final line search alpha, max atom move = 1 1.18956e-11 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.386 | 22.386 | 22.386 | 0.0 | 87.66 Neigh | 1.6285 | 1.6285 | 1.6285 | 0.0 | 6.38 Comm | 0.39063 | 0.39063 | 0.39063 | 0.0 | 1.53 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.00 Modify | 0.0025861 | 0.0025861 | 0.0025861 | 0.0 | 0.01 Other | | 1.129 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 290 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1762849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1762849 -197.59961 -197.59961 9.5287693 -20.736813 -0.9223298 50.245451 -197.59961 0 1762900 -197.59991 -197.59991 6.7315134 8.1607407 2.9674014 9.0663981 -197.59991 0 1763000 -197.59993 -197.59993 -3.332338 -2.7690703 -2.1928328 -5.0351111 -197.59993 0 1763100 -197.59994 -197.59994 -0.38380098 -0.47131861 -0.47659719 -0.20348714 -197.59994 0 1763200 -197.59994 -197.59994 0.029077235 0.074746525 -0.017328589 0.029813769 -197.59994 0 1763300 -197.59994 -197.59994 -0.3454423 -0.51398524 -0.47483926 -0.047502388 -197.59994 0 1763400 -197.59994 -197.59994 0.0096024782 0.013038083 0.0084474755 0.0073218756 -197.59994 0 1763458 -197.59994 -197.59994 0.0029520106 -0.00031222996 0.00078622514 0.0083820367 -197.59994 0 Loop time of 12.959 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 = -197.599612035 -197.599935675 -197.599935675 Force two-norm initial, final = 0.225122 3.95967e-05 Force max component initial, final = 0.205113 3.42157e-05 Final line search alpha, max atom move = 1 3.42157e-05 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.455 | 11.455 | 11.455 | 0.0 | 88.39 Neigh | 0.81789 | 0.81789 | 0.81789 | 0.0 | 6.31 Comm | 0.22823 | 0.22823 | 0.22823 | 0.0 | 1.76 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 0.01 Other | | 0.4565 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 158 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 : 1763458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763458 -197.58704 -197.58704 3.7179485 -13.424305 -0.58347691 25.161627 -197.58704 0 1763500 -197.58713 -197.58713 1.103657 0.98554646 1.1998093 1.1256153 -197.58713 0 1763600 -197.58713 -197.58713 -0.23090478 0.13663665 0.10984921 -0.93920021 -197.58713 0 1763700 -197.58713 -197.58713 0.07656187 0.13490466 0.054274157 0.040506797 -197.58713 0 1763800 -197.58713 -197.58713 -0.0046486542 -0.0035284459 -0.0017101885 -0.0087073281 -197.58713 0 1763900 -197.58713 -197.58713 -0.00031437108 -0.0007464671 -0.00042678693 0.00023014079 -197.58713 0 1764000 -197.58713 -197.58713 -2.6700514e-06 -3.4433987e-06 -2.9159172e-05 2.4592417e-05 -197.58713 0 1764100 -197.58713 -197.58713 -1.0140225e-07 -8.2468234e-08 -1.148767e-07 -1.0686182e-07 -197.58713 0 1764148 -197.58713 -197.58713 -4.5978552e-09 -2.0471372e-09 8.0999861e-09 -1.9846414e-08 -197.58713 0 Loop time of 13.9668 on 1 procs for 690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.587042923 -197.587131699 -197.587131699 Force two-norm initial, final = 0.118167 1.00521e-10 Force max component initial, final = 0.102726 8.10234e-11 Final line search alpha, max atom move = 1 8.10234e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.918 | 12.918 | 12.918 | 0.0 | 92.49 Neigh | 0.2032 | 0.2032 | 0.2032 | 0.0 | 1.45 Comm | 0.28451 | 0.28451 | 0.28451 | 0.0 | 2.04 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.00 Modify | 0.013703 | 0.013703 | 0.013703 | 0.0 | 0.10 Other | | 0.5471 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1764148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764148 -197.5864 -197.5864 0.18263076 -1.406572 1.0092261 0.94523823 -197.5864 0 1764200 -197.58641 -197.58641 -0.057306183 -0.10720379 -0.034599227 -0.030115532 -197.58641 0 1764300 -197.58641 -197.58641 0.37538477 0.26872313 0.31223106 0.54520012 -197.58641 0 1764400 -197.58641 -197.58641 0.13094218 0.11741802 0.11597134 0.15943717 -197.58641 0 1764500 -197.58641 -197.58641 0.00069890781 0.0035805897 0.0028533179 -0.0043371842 -197.58641 0 1764600 -197.58641 -197.58641 -0.0048942349 -0.0063612695 0.041569276 -0.049890711 -197.58641 0 1764700 -197.58641 -197.58641 -0.012501005 -0.013208269 -0.018301469 -0.0059932764 -197.58641 0 1764765 -197.58641 -197.58641 -0.0014196684 -0.0019178152 -0.0019115376 -0.00042965259 -197.58641 0 Loop time of 12.3102 on 1 procs for 617 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.586399245 -197.586405743 -197.586405743 Force two-norm initial, final = 0.00960897 1.18991e-05 Force max component initial, final = 0.00574281 7.83021e-06 Final line search alpha, max atom move = 1 7.83021e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.664 | 11.664 | 11.664 | 0.0 | 94.75 Neigh | 0.017753 | 0.017753 | 0.017753 | 0.0 | 0.14 Comm | 0.18096 | 0.18096 | 0.18096 | 0.0 | 1.47 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.00 Modify | 0.0013642 | 0.0013642 | 0.0013642 | 0.0 | 0.01 Other | | 0.4459 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 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 : 1764765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764765 -197.59765 -197.59765 -3.7779224 10.742846 -0.097091799 -21.979521 -197.59765 0 1764800 -197.59771 -197.59771 1.3675854 2.1054769 2.0928934 -0.095614005 -197.59771 0 1764900 -197.59772 -197.59772 0.58560314 0.39001817 0.41226333 0.95452791 -197.59772 0 1765000 -197.59772 -197.59772 0.36997566 0.34079028 0.34744742 0.42168927 -197.59772 0 1765100 -197.59772 -197.59772 -0.027454438 0.0082443641 -0.04788701 -0.042720669 -197.59772 0 1765200 -197.59772 -197.59772 -0.049216078 -0.054571057 -0.060397936 -0.032679242 -197.59772 0 1765300 -197.59772 -197.59772 0.025544756 0.033252103 0.0047769007 0.038605265 -197.59772 0 1765400 -197.59772 -197.59772 0.011092597 0.019973765 0.0051944089 0.0081096174 -197.59772 0 1765500 -197.59772 -197.59772 -0.0043984087 -0.0045658133 -0.0090450444 0.00041563152 -197.59772 0 1765600 -197.59772 -197.59772 0.0011950941 0.0010919328 0.0029103571 -0.00041700761 -197.59772 0 1765700 -197.59772 -197.59772 1.0221338e-05 0.0007533478 0.00033663473 -0.0010593185 -197.59772 0 1765800 -197.59772 -197.59772 -0.00067260314 0.0012858696 -0.00057470982 -0.0027289692 -197.59772 0 1765900 -197.59772 -197.59772 -0.00080622081 -0.00026710609 -0.0011586104 -0.00099294597 -197.59772 0 1766000 -197.59772 -197.59772 0.00045333677 0.00038189872 0.00039671283 0.00058139875 -197.59772 0 1766100 -197.59772 -197.59772 -0.0002415639 -0.00022787513 -0.00023702641 -0.00025979015 -197.59772 0 1766200 -197.59772 -197.59772 -9.3721887e-07 -3.201466e-06 2.074461e-06 -1.6846515e-06 -197.59772 0 1766235 -197.59772 -197.59772 -1.9114967e-07 -1.6266083e-07 -1.8229983e-07 -2.2848834e-07 -197.59772 0 Loop time of 29.5518 on 1 procs for 1470 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.597654666 -197.59772382 -197.59772382 Force two-norm initial, final = 0.101382 8.05743e-09 Force max component initial, final = 0.0897391 2.04307e-09 Final line search alpha, max atom move = 0.5 1.02153e-09 Iterations, force evaluations = 1470 2939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.404 | 27.404 | 27.404 | 0.0 | 92.73 Neigh | 0.52696 | 0.52696 | 0.52696 | 0.0 | 1.78 Comm | 0.50222 | 0.50222 | 0.50222 | 0.0 | 1.70 Output | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.00 Modify | 0.015349 | 0.015349 | 0.015349 | 0.0 | 0.05 Other | | 1.103 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 112 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766235 -197.62052 -197.62052 -8.5587822 19.266767 0.54549307 -45.488607 -197.62052 0 1766300 -197.62077 -197.62077 1.5574032 3.604608 2.4039124 -1.3363108 -197.62077 0 1766400 -197.62079 -197.62079 1.4983177 2.19957 2.1335224 0.16186058 -197.62079 0 1766500 -197.62079 -197.62079 0.98070183 1.379376 1.4580409 0.10468857 -197.62079 0 1766600 -197.6208 -197.6208 0.43513912 0.10278681 -0.31950834 1.5221389 -197.6208 0 1766700 -197.6208 -197.6208 0.034130744 0.06300665 0.061967097 -0.022581516 -197.6208 0 1766800 -197.6208 -197.6208 -0.01268724 -0.0186921 -0.014947969 -0.0044216497 -197.6208 0 1766900 -197.6208 -197.6208 0.040439537 0.068107385 0.025289553 0.027921672 -197.6208 0 1767000 -197.6208 -197.6208 -0.00063027318 0.0059894092 -0.0072581598 -0.00062206891 -197.6208 0 1767100 -197.6208 -197.6208 0.47042312 -0.11883155 0.2413708 1.2887301 -197.6208 0 1767200 -197.6208 -197.6208 -0.014439492 0.00028976127 -0.0007448067 -0.042863432 -197.6208 0 1767300 -197.6208 -197.6208 -0.00804127 -0.016840719 -0.028758295 0.021475204 -197.6208 0 1767400 -197.6208 -197.6208 -0.0017635541 -0.010033132 0.0061091557 -0.0013666864 -197.6208 0 1767500 -197.6208 -197.6208 -0.00097133252 -0.0041106618 0.0027393944 -0.0015427301 -197.6208 0 1767600 -197.6208 -197.6208 -0.00028726183 -0.0019888061 0.00086457654 0.00026244409 -197.6208 0 1767700 -197.6208 -197.6208 -0.0013492864 -0.0026112104 -5.1165359e-05 -0.0013854833 -197.6208 0 1767734 -197.6208 -197.6208 -1.2189024e-06 -4.218185e-06 -3.8721118e-06 4.4335897e-06 -197.6208 0 Loop time of 31.5513 on 1 procs for 1499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.62052438 -197.620798991 -197.620798991 Force two-norm initial, final = 0.204605 5.10466e-08 Force max component initial, final = 0.185715 1.81017e-08 Final line search alpha, max atom move = 1 1.81017e-08 Iterations, force evaluations = 1499 2998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.068 | 28.068 | 28.068 | 0.0 | 88.96 Neigh | 1.8382 | 1.8382 | 1.8382 | 0.0 | 5.83 Comm | 0.52754 | 0.52754 | 0.52754 | 0.0 | 1.67 Output | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.00 Modify | 0.01542 | 0.01542 | 0.01542 | 0.0 | 0.05 Other | | 1.101 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 353 Dangerous builds = 286 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1767734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767734 -197.65458 -197.65458 -11.61345 29.906669 1.6456341 -66.392653 -197.65458 0 1767800 -197.65515 -197.65515 2.6282066 1.5085808 0.28274237 6.0932968 -197.65515 0 1767900 -197.65517 -197.65517 -0.47665862 -0.99599748 -1.114485 0.68050666 -197.65517 0 1768000 -197.65518 -197.65518 -0.60508648 -0.75461355 -0.77859297 -0.28205292 -197.65518 0 1768100 -197.65518 -197.65518 -0.068290413 -0.061898954 -0.038136673 -0.10483561 -197.65518 0 1768200 -197.65518 -197.65518 0.0063502774 -0.063112535 -0.018125923 0.10028929 -197.65518 0 1768300 -197.65518 -197.65518 -0.042141574 -0.021133297 -0.13864874 0.033357312 -197.65518 0 1768400 -197.65518 -197.65518 -0.00092622352 -0.0025004992 0.0080485057 -0.008326677 -197.65518 0 1768500 -197.65518 -197.65518 0.00075444371 0.00030447493 0.00023958271 0.0017192735 -197.65518 0 1768600 -197.65518 -197.65518 -0.00065203231 -0.00084707549 -0.00087087834 -0.00023814309 -197.65518 0 1768700 -197.65518 -197.65518 -2.0159935e-05 0.00051284414 0.00055392717 -0.0011272511 -197.65518 0 1768800 -197.65518 -197.65518 -4.767157e-06 3.5017748e-05 -4.4458138e-05 -4.8610808e-06 -197.65518 0 1768819 -197.65518 -197.65518 4.0895529e-10 1.6077261e-07 1.3710051e-07 -2.9664625e-07 -197.65518 0 Loop time of 22.1899 on 1 procs for 1085 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 = -197.654581055 -197.655176204 -197.655176204 Force two-norm initial, final = 0.301594 7.28278e-08 Force max component initial, final = 0.271032 1.51787e-08 Final line search alpha, max atom move = 0.5 7.58934e-09 Iterations, force evaluations = 1085 2169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.133 | 20.133 | 20.133 | 0.0 | 90.73 Neigh | 0.70969 | 0.70969 | 0.70969 | 0.0 | 3.20 Comm | 0.43245 | 0.43245 | 0.43245 | 0.0 | 1.95 Output | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.00 Modify | 0.0023129 | 0.0023129 | 0.0023129 | 0.0 | 0.01 Other | | 0.9122 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 134 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1768819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768819 -197.69896 -197.69896 -14.498805 39.190974 2.7590433 -85.446432 -197.69896 0 1768900 -197.69991 -197.69991 0.93774104 4.1475791 0.26306553 -1.5974216 -197.69991 0 1769000 -197.69995 -197.69995 -0.41557922 -3.4192769 0.67433164 1.4982076 -197.69995 0 1769100 -197.69996 -197.69996 -0.19794586 0.62869628 0.45445193 -1.6769858 -197.69996 0 1769200 -197.69996 -197.69996 0.17710394 0.19571482 0.15066924 0.18492777 -197.69996 0 1769300 -197.69996 -197.69996 -0.055290829 -0.027645052 -0.021064438 -0.117163 -197.69996 0 1769400 -197.69996 -197.69996 -0.015784019 -0.037984684 -0.013317684 0.0039503125 -197.69996 0 1769468 -197.69996 -197.69996 0.0039375035 0.0011686249 0.0046517735 0.0059921121 -197.69996 0 Loop time of 14.3624 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.698958205 -197.699964724 -197.699964724 Force two-norm initial, final = 0.389392 4.23562e-05 Force max component initial, final = 0.348768 2.44608e-05 Final line search alpha, max atom move = 1 2.44608e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.247 | 12.247 | 12.247 | 0.0 | 85.27 Neigh | 1.236 | 1.236 | 1.236 | 0.0 | 8.61 Comm | 0.26409 | 0.26409 | 0.26409 | 0.0 | 1.84 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.01 Other | | 0.614 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 251 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769468 -197.75257 -197.75257 -18.720316 43.572652 3.5976412 -103.33124 -197.75257 0 1769500 -197.75386 -197.75386 1.6331908 2.2747378 3.7583585 -1.1335239 -197.75386 0 1769600 -197.75401 -197.75401 -1.4021363 -2.1173153 -1.527956 -0.56113757 -197.75401 0 1769700 -197.75404 -197.75404 0.12533569 0.27914947 0.25586165 -0.15900406 -197.75404 0 1769800 -197.75404 -197.75404 -0.2370907 -0.36860037 -0.072034177 -0.27063755 -197.75404 0 1769900 -197.75404 -197.75404 0.11984956 0.079944719 0.049658196 0.22994576 -197.75404 0 1770000 -197.75404 -197.75404 -0.19970268 -0.30920235 -0.14472108 -0.1451846 -197.75404 0 1770100 -197.75404 -197.75404 -0.011166086 -0.013671791 -0.0074472103 -0.012379257 -197.75404 0 1770200 -197.75404 -197.75404 0.0053174912 0.019615822 -0.0085570863 0.0048937375 -197.75404 0 1770300 -197.75404 -197.75404 -0.0054683085 -0.011955611 -0.0024594701 -0.0019898448 -197.75404 0 1770400 -197.75404 -197.75404 -0.00019154069 -0.0010711083 -0.00051808555 0.0010145718 -197.75404 0 1770500 -197.75404 -197.75404 -0.00014799186 0.00071740054 0.0031726079 -0.004333984 -197.75404 0 1770600 -197.75404 -197.75404 -1.7542425e-05 -1.6885301e-05 -1.6800103e-05 -1.8941871e-05 -197.75404 0 1770665 -197.75404 -197.75404 -1.6219723e-08 -6.5470908e-09 -2.7671857e-08 -1.4440221e-08 -197.75404 0 Loop time of 24.6165 on 1 procs for 1197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.752567454 -197.754044661 -197.754044661 Force two-norm initial, final = 0.464571 3.99356e-10 Force max component initial, final = 0.421698 1.12914e-10 Final line search alpha, max atom move = 0.5 5.64569e-11 Iterations, force evaluations = 1197 2393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.278 | 22.278 | 22.278 | 0.0 | 90.50 Neigh | 0.95258 | 0.95258 | 0.95258 | 0.0 | 3.87 Comm | 0.40334 | 0.40334 | 0.40334 | 0.0 | 1.64 Output | 0.00051975 | 0.00051975 | 0.00051975 | 0.0 | 0.00 Modify | 0.0025108 | 0.0025108 | 0.0025108 | 0.0 | 0.01 Other | | 0.9795 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 188 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 : 1770665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770665 -197.81385 -197.81385 -19.792147 49.908597 5.5848226 -114.86986 -197.81385 0 1770700 -197.81554 -197.81554 18.248573 -1.3092279 22.117526 33.93742 -197.81554 0 1770800 -197.81568 -197.81568 -0.93627656 -2.4338358 1.7036871 -2.0786809 -197.81568 0 1770900 -197.81575 -197.81575 0.10146526 0.57018407 -0.018850601 -0.24693771 -197.81575 0 1771000 -197.81575 -197.81575 -0.15340947 -0.095149101 -0.14703999 -0.21803931 -197.81575 0 1771100 -197.81575 -197.81575 0.014356782 -0.088963828 -0.0058415434 0.13787572 -197.81575 0 1771200 -197.81575 -197.81575 -0.01566378 -0.044121337 0.084711914 -0.087581916 -197.81575 0 1771300 -197.81575 -197.81575 -0.0024852454 -0.033155182 0.014610432 0.011089014 -197.81575 0 1771400 -197.81575 -197.81575 -0.0054049135 -0.00092789974 -0.010260158 -0.0050266824 -197.81575 0 1771500 -197.81575 -197.81575 -0.0068180673 -0.0086508789 -0.0043475702 -0.0074557528 -197.81575 0 1771513 -197.81575 -197.81575 0.0010370345 -0.0020788813 0.0069506738 -0.001760689 -197.81575 0 Loop time of 18.1205 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.813845069 -197.815750841 -197.815750841 Force two-norm initial, final = 0.519172 3.79999e-05 Force max component initial, final = 0.468689 2.83557e-05 Final line search alpha, max atom move = 1 2.83557e-05 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.871 | 15.871 | 15.871 | 0.0 | 87.59 Neigh | 1.2362 | 1.2362 | 1.2362 | 0.0 | 6.82 Comm | 0.31824 | 0.31824 | 0.31824 | 0.0 | 1.76 Output | 0.00040293 | 0.00040293 | 0.00040293 | 0.0 | 0.00 Modify | 0.014071 | 0.014071 | 0.014071 | 0.0 | 0.08 Other | | 0.6807 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 238 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771513 -197.88073 -197.88073 -20.91418 51.103491 8.7927375 -122.63877 -197.88073 0 1771600 -197.88293 -197.88293 4.9805184 6.8471639 7.1075092 0.98688199 -197.88293 0 1771700 -197.88295 -197.88295 -0.99193517 -0.50080434 -0.21658999 -2.2584112 -197.88295 0 1771800 -197.88298 -197.88298 0.062543505 -0.049065847 -0.36735761 0.60405397 -197.88298 0 1771900 -197.88299 -197.88299 -0.14284828 -0.51060141 -0.44468905 0.52674563 -197.88299 0 1772000 -197.88299 -197.88299 -0.089261742 -0.10897275 -0.012785525 -0.14602695 -197.88299 0 1772100 -197.88299 -197.88299 -0.10949297 -0.18439569 -0.21646231 0.07237908 -197.88299 0 1772200 -197.88299 -197.88299 -0.086256238 -0.17609514 -0.17569177 0.093018199 -197.88299 0 1772300 -197.88299 -197.88299 -0.037600817 -0.024511988 -0.012288373 -0.076002089 -197.88299 0 1772400 -197.88299 -197.88299 0.0050471049 0.067516236 0.052969921 -0.10534484 -197.88299 0 1772500 -197.88299 -197.88299 0.002876143 -0.0214366 0.015986571 0.014078458 -197.88299 0 1772600 -197.88299 -197.88299 0.0044402419 0.009306195 0.0043268272 -0.00031229658 -197.88299 0 1772700 -197.88299 -197.88299 0.00018771661 -0.0020540912 0.0033625008 -0.00074525969 -197.88299 0 1772800 -197.88299 -197.88299 -0.001923972 0.0015338981 -0.0043619071 -0.0029439069 -197.88299 0 1772900 -197.88299 -197.88299 -0.0026435336 -0.0023464268 -0.0017733955 -0.0038107786 -197.88299 0 1773000 -197.88299 -197.88299 2.4190978e-05 1.5243034e-06 4.1051125e-05 2.9997506e-05 -197.88299 0 1773100 -197.88299 -197.88299 1.6838015e-07 -5.1120647e-07 -8.7406018e-08 1.1037529e-06 -197.88299 0 1773200 -197.88299 -197.88299 -5.8595576e-07 -4.2947318e-07 -1.0034651e-06 -3.24929e-07 -197.88299 0 1773233 -197.88299 -197.88299 5.7566769e-08 -1.2057432e-06 6.2330299e-07 7.5514054e-07 -197.88299 0 Loop time of 36.4856 on 1 procs for 1720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.880730822 -197.882986308 -197.882986308 Force two-norm initial, final = 0.551587 6.38333e-09 Force max component initial, final = 0.500274 4.91604e-09 Final line search alpha, max atom move = 1 4.91604e-09 Iterations, force evaluations = 1720 3439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.267 | 32.267 | 32.267 | 0.0 | 88.44 Neigh | 2.1585 | 2.1585 | 2.1585 | 0.0 | 5.92 Comm | 0.54494 | 0.54494 | 0.54494 | 0.0 | 1.49 Output | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.00 Modify | 0.0037472 | 0.0037472 | 0.0037472 | 0.0 | 0.01 Other | | 1.511 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 392 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773233 -197.95052 -197.95052 -21.606266 49.540892 10.70032 -125.06001 -197.95052 0 1773300 -197.95279 -197.95279 0.086429716 -2.6127328 -0.87243357 3.7444556 -197.95279 0 1773400 -197.95294 -197.95294 1.4964699 -2.1658931 1.8137716 4.8415311 -197.95294 0 1773500 -197.95297 -197.95297 -0.07107916 -0.32169474 0.086490129 0.021967128 -197.95297 0 1773600 -197.95297 -197.95297 0.1879186 0.17051475 0.14861621 0.24462485 -197.95297 0 1773700 -197.95297 -197.95297 -0.10646048 -0.17054341 -0.18443407 0.03559604 -197.95297 0 1773800 -197.95297 -197.95297 -0.091241403 -0.15057163 -0.151985 0.028832419 -197.95297 0 1773900 -197.95297 -197.95297 -0.090934933 -0.197117 -0.15820046 0.082512655 -197.95297 0 1774000 -197.95297 -197.95297 -0.07139879 -0.13322866 -0.073483495 -0.0074842162 -197.95297 0 1774100 -197.95297 -197.95297 -0.12242921 -0.18916946 -0.28520634 0.10708816 -197.95297 0 1774200 -197.95297 -197.95297 -0.035217621 -0.08565974 -0.050406931 0.030413808 -197.95297 0 1774288 -197.95297 -197.95297 -0.011043958 -0.014255479 -0.0085251828 -0.010351211 -197.95297 0 Loop time of 21.7253 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.950516581 -197.952968444 -197.952968444 Force two-norm initial, final = 0.559226 8.59355e-05 Force max component initial, final = 0.510031 5.8108e-05 Final line search alpha, max atom move = 1 5.8108e-05 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.87 | 19.87 | 19.87 | 0.0 | 91.46 Neigh | 0.8388 | 0.8388 | 0.8388 | 0.0 | 3.86 Comm | 0.26018 | 0.26018 | 0.26018 | 0.0 | 1.20 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0022614 | 0.0022614 | 0.0022614 | 0.0 | 0.01 Other | | 0.7536 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 156 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 : 1774288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774288 -198.02001 -198.02001 -21.808292 43.284213 15.27968 -123.98877 -198.02001 0 1774300 -198.02166 -198.02166 -15.468072 -19.601868 -3.9922038 -22.810142 -198.02166 0 1774400 -198.02229 -198.02229 3.211085 -4.1009465 1.6958548 12.038347 -198.02229 0 1774500 -198.0224 -198.0224 -4.489533 -3.4328142 -6.0200423 -4.0157424 -198.0224 0 1774600 -198.02242 -198.02242 -0.13066468 -2.3829378 1.903539 0.087404805 -198.02242 0 1774700 -198.02242 -198.02242 -0.14248365 -0.096523506 -0.69601352 0.36508609 -198.02242 0 1774800 -198.02242 -198.02242 -0.33142525 -0.53777353 -0.53176319 0.075260966 -198.02242 0 1774900 -198.02242 -198.02242 0.10162398 -0.015306974 0.041999819 0.2781791 -198.02242 0 1775000 -198.02242 -198.02242 -0.039523226 0.0159426 -0.0047463639 -0.12976591 -198.02242 0 1775100 -198.02242 -198.02242 -0.021588985 0.050913702 0.086332486 -0.20201314 -198.02242 0 1775200 -198.02242 -198.02242 0.066596604 0.026061162 0.0036391591 0.17008949 -198.02242 0 1775300 -198.02242 -198.02242 0.052105641 -0.014118982 0.012674332 0.15776157 -198.02242 0 1775400 -198.02242 -198.02242 0.038227412 0.024334711 0.023565571 0.066781955 -198.02242 0 1775500 -198.02242 -198.02242 0.047175921 0.016918638 0.019111984 0.10549714 -198.02242 0 1775600 -198.02242 -198.02242 0.026058025 0.016680155 0.014468923 0.047024995 -198.02242 0 1775700 -198.02242 -198.02242 -0.019562875 -0.028520809 -0.0023471499 -0.027820667 -198.02242 0 1775800 -198.02242 -198.02242 0.0028077219 0.0031539349 0.0039929823 0.0012762484 -198.02242 0 1775900 -198.02242 -198.02242 0.0024548501 0.0029489851 0.0023244685 0.0020910966 -198.02242 0 1775935 -198.02242 -198.02242 -0.00010554678 -9.9957173e-05 -0.00010983008 -0.00010685308 -198.02242 0 Loop time of 34.3397 on 1 procs for 1647 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.02001098 -198.022424483 -198.022424483 Force two-norm initial, final = 0.547944 3.95198e-06 Force max component initial, final = 0.505546 9.65728e-07 Final line search alpha, max atom move = 0.5 4.82864e-07 Iterations, force evaluations = 1647 3294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.782 | 30.782 | 30.782 | 0.0 | 89.64 Neigh | 1.7933 | 1.7933 | 1.7933 | 0.0 | 5.22 Comm | 0.49712 | 0.49712 | 0.49712 | 0.0 | 1.45 Output | 0.00077939 | 0.00077939 | 0.00077939 | 0.0 | 0.00 Modify | 0.0035443 | 0.0035443 | 0.0035443 | 0.0 | 0.01 Other | | 1.263 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 336 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775935 -198.08541 -198.08541 -20.789902 33.929528 18.270584 -114.56982 -198.08541 0 1776000 -198.08744 -198.08744 -0.65771668 -0.19591757 -0.75188875 -1.0253437 -198.08744 0 1776100 -198.08753 -198.08753 0.20267688 2.0454422 0.4146316 -1.8520432 -198.08753 0 1776200 -198.08754 -198.08754 0.089641803 0.072389896 0.80449472 -0.60795921 -198.08754 0 1776300 -198.08754 -198.08754 0.1586485 0.15963798 0.095502806 0.2208047 -198.08754 0 1776400 -198.08754 -198.08754 0.27679683 0.13307721 0.079695056 0.61761823 -198.08754 0 1776500 -198.08755 -198.08755 -0.17688181 -0.22875771 -0.26247718 -0.03941055 -198.08755 0 1776600 -198.08755 -198.08755 -0.15983877 -0.3169915 -0.32407353 0.16154873 -198.08755 0 1776700 -198.08755 -198.08755 0.23395195 0.29480828 -0.074281223 0.48132881 -198.08755 0 1776800 -198.08755 -198.08755 -0.09408329 -0.086337676 -0.048501336 -0.14741086 -198.08755 0 1776900 -198.08755 -198.08755 -0.0066197682 -0.027911813 0.022926391 -0.014873882 -198.08755 0 1777000 -198.08755 -198.08755 0.15254669 0.3267433 0.059485628 0.071411129 -198.08755 0 1777100 -198.08755 -198.08755 -0.088946925 -0.075444843 -0.065655517 -0.12574041 -198.08755 0 1777200 -198.08755 -198.08755 0.0014711467 -0.0053680625 0.0024598929 0.0073216096 -198.08755 0 1777300 -198.08755 -198.08755 -0.00013605991 0.0020352232 -0.0076719174 0.0052285145 -198.08755 0 1777400 -198.08755 -198.08755 -0.00055426001 -0.0022525439 -0.00034569676 0.00093546065 -198.08755 0 1777500 -198.08755 -198.08755 -0.0021963646 -0.004517113 -0.0046722378 0.0026002572 -198.08755 0 1777600 -198.08755 -198.08755 -0.0013754305 -0.00077749549 -0.0029576803 -0.00039111585 -198.08755 0 1777700 -198.08755 -198.08755 -5.6021958e-05 -4.4692795e-05 -5.5430631e-05 -6.7942448e-05 -198.08755 0 1777706 -198.08755 -198.08755 -1.5273174e-05 -1.4737514e-05 -7.2801035e-06 -2.3801906e-05 -198.08755 0 Loop time of 35.7882 on 1 procs for 1771 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.085405049 -198.087546684 -198.087546684 Force two-norm initial, final = 0.501237 4.08433e-06 Force max component initial, final = 0.467045 9.12194e-07 Final line search alpha, max atom move = 0.5 4.56097e-07 Iterations, force evaluations = 1771 3541 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.97 | 32.97 | 32.97 | 0.0 | 92.12 Neigh | 0.85024 | 0.85024 | 0.85024 | 0.0 | 2.38 Comm | 0.51526 | 0.51526 | 0.51526 | 0.0 | 1.44 Output | 0.00084567 | 0.00084567 | 0.00084567 | 0.0 | 0.00 Modify | 0.044725 | 0.044725 | 0.044725 | 0.0 | 0.12 Other | | 1.408 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 174 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 : 1777706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777706 -198.14269 -198.14269 -18.286215 21.642219 23.758839 -100.2597 -198.14269 0 1777800 -198.14423 -198.14423 6.6409442 1.3577854 9.1519126 9.4131346 -198.14423 0 1777900 -198.14432 -198.14432 -0.85004181 -1.8141553 -1.7577758 1.0218057 -198.14432 0 1778000 -198.14434 -198.14434 0.60718386 1.2446291 2.4047587 -1.8278362 -198.14434 0 1778100 -198.14435 -198.14435 -0.16639489 -0.31157374 -0.55585774 0.36824682 -198.14435 0 1778200 -198.14435 -198.14435 0.21295286 0.12365375 0.13057763 0.3846272 -198.14435 0 1778300 -198.14435 -198.14435 0.030785525 0.079486437 0.078305751 -0.065435615 -198.14435 0 1778400 -198.14435 -198.14435 0.059600783 0.066940352 0.046399929 0.065462068 -198.14435 0 1778500 -198.14435 -198.14435 0.0005042426 -0.0034965397 0.011533857 -0.0065245894 -198.14435 0 1778600 -198.14435 -198.14435 -0.021689711 -0.000567343 -0.022039712 -0.042462078 -198.14435 0 1778700 -198.14435 -198.14435 0.0025160962 0.0029007675 0.00073366626 0.0039138548 -198.14435 0 1778800 -198.14435 -198.14435 1.7824038e-07 4.2010441e-06 4.3821886e-07 -4.1045418e-06 -198.14435 0 1778814 -198.14435 -198.14435 -1.2453617e-07 1.6917503e-06 -1.670951e-06 -3.9440776e-07 -198.14435 0 Loop time of 23.4537 on 1 procs for 1108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.142687669 -198.144347852 -198.144347852 Force two-norm initial, final = 0.43657 1.68258e-07 Force max component initial, final = 0.408676 3.79343e-08 Final line search alpha, max atom move = 0.5 1.89671e-08 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.471 | 20.471 | 20.471 | 0.0 | 87.28 Neigh | 1.5635 | 1.5635 | 1.5635 | 0.0 | 6.67 Comm | 0.43958 | 0.43958 | 0.43958 | 0.0 | 1.87 Output | 0.012784 | 0.012784 | 0.012784 | 0.0 | 0.05 Modify | 0.026793 | 0.026793 | 0.026793 | 0.0 | 0.11 Other | | 0.9405 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 288 Dangerous builds = 210 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1778814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778814 -198.18809 -198.18809 -14.382666 6.3613248 29.051465 -78.560788 -198.18809 0 1778900 -198.18905 -198.18905 -3.3450462 -5.4367996 -4.4725251 -0.12581396 -198.18905 0 1779000 -198.18911 -198.18911 -2.5021247 -2.6569936 -3.2160973 -1.633283 -198.18911 0 1779100 -198.18912 -198.18912 0.14630498 0.15726446 -0.072120905 0.35377139 -198.18912 0 1779200 -198.18912 -198.18912 -0.16394283 -0.8924229 0.12118305 0.27941137 -198.18912 0 1779300 -198.18912 -198.18912 -0.013993526 0.0026164897 0.0060430707 -0.050640139 -198.18912 0 1779400 -198.18912 -198.18912 0.0089049129 0.019118193 -0.04971677 0.057313316 -198.18912 0 1779500 -198.18912 -198.18912 0.0035152612 -0.0069712542 0.006470036 0.011047002 -198.18912 0 1779600 -198.18912 -198.18912 0.00079447041 0.00073693428 0.0021189031 -0.00047242614 -198.18912 0 1779651 -198.18912 -198.18912 -0.0020936339 -0.0023643823 -0.004120511 0.00020399176 -198.18912 0 Loop time of 17.4917 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.188085514 -198.189121644 -198.189121644 Force two-norm initial, final = 0.348172 2.23031e-05 Force max component initial, final = 0.320167 1.67883e-05 Final line search alpha, max atom move = 1 1.67883e-05 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.485 | 15.485 | 15.485 | 0.0 | 88.53 Neigh | 0.94796 | 0.94796 | 0.94796 | 0.0 | 5.42 Comm | 0.35754 | 0.35754 | 0.35754 | 0.0 | 2.04 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0017765 | 0.0017765 | 0.0017765 | 0.0 | 0.01 Other | | 0.699 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 188 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1779651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1779651 -198.21872 -198.21872 -9.3932164 -10.675813 33.640262 -51.144098 -198.21872 0 1779700 -198.21916 -198.21916 0.028928655 2.0290212 -1.668257 -0.27397819 -198.21916 0 1779800 -198.21919 -198.21919 -0.80159971 -0.97818384 -0.65377702 -0.77283828 -198.21919 0 1779900 -198.2192 -198.2192 0.40570623 -0.17998156 0.74753096 0.64956929 -198.2192 0 1780000 -198.2192 -198.2192 -0.34182813 -0.64747565 -0.60350501 0.22549628 -198.2192 0 1780100 -198.2192 -198.2192 0.030044583 -0.089501497 -0.10923719 0.28887243 -198.2192 0 1780200 -198.2192 -198.2192 -0.044819685 -0.082427809 0.018373427 -0.070404674 -198.2192 0 1780300 -198.2192 -198.2192 0.0010471628 0.026495833 -0.0049404882 -0.018413857 -198.2192 0 1780400 -198.2192 -198.2192 -0.0085788744 -0.022878327 -0.0058560372 0.0029977409 -198.2192 0 1780500 -198.2192 -198.2192 -3.0815998e-05 3.3081472e-05 0.00015428022 -0.00027980969 -198.2192 0 1780600 -198.2192 -198.2192 -8.6854884e-07 3.3558059e-06 -1.6281881e-06 -4.3332643e-06 -198.2192 0 1780700 -198.2192 -198.2192 -4.7705231e-09 3.1153556e-09 -1.1942953e-08 -5.4839723e-09 -198.2192 0 1780800 -198.2192 -198.2192 -4.4320065e-09 -1.8098614e-08 9.7684809e-09 -4.9658859e-09 -198.2192 0 1780889 -198.2192 -198.2192 1.8418321e-09 -2.1146317e-09 7.9577012e-10 6.8443579e-09 -198.2192 0 Loop time of 25.1294 on 1 procs for 1238 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.218715092 -198.219198544 -198.219198544 Force two-norm initial, final = 0.256849 3.5863e-11 Force max component initial, final = 0.208404 2.78932e-11 Final line search alpha, max atom move = 1 2.78932e-11 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.988 | 22.988 | 22.988 | 0.0 | 91.48 Neigh | 0.69485 | 0.69485 | 0.69485 | 0.0 | 2.77 Comm | 0.36308 | 0.36308 | 0.36308 | 0.0 | 1.44 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.0026863 | 0.0026863 | 0.0026863 | 0.0 | 0.01 Other | | 1.08 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 142 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 : 1780889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780889 -198.23337 -198.23337 -3.5844305 -26.128442 37.680209 -22.305058 -198.23337 0 1780900 -198.23347 -198.23347 3.5104329 -4.8436076 -0.41493382 15.78984 -198.23347 0 1781000 -198.2335 -198.2335 0.34993924 0.41211725 0.348528 0.28917246 -198.2335 0 1781100 -198.2335 -198.2335 -0.24848939 -0.10019684 0.31757631 -0.96284763 -198.2335 0 1781200 -198.2335 -198.2335 -0.15582029 0.4699591 -0.60359802 -0.33382194 -198.2335 0 1781300 -198.23351 -198.23351 -0.18185471 -0.33174225 -0.33158905 0.11776716 -198.23351 0 1781400 -198.23351 -198.23351 -0.10451254 -0.24768623 -0.25825529 0.19240389 -198.23351 0 1781500 -198.23351 -198.23351 -0.029666601 -0.032539069 -0.0081376719 -0.048323063 -198.23351 0 1781600 -198.23351 -198.23351 -0.050825989 -0.094220674 -0.027768734 -0.03048856 -198.23351 0 1781700 -198.23351 -198.23351 0.021926685 0.062900507 0.033659112 -0.030779563 -198.23351 0 1781800 -198.23351 -198.23351 0.013217331 0.012202564 0.023807475 0.0036419539 -198.23351 0 1781895 -198.23351 -198.23351 -0.0065668911 -0.006707556 -0.016718356 0.0037252383 -198.23351 0 Loop time of 19.9598 on 1 procs for 1006 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.233372044 -198.233505523 -198.233505523 Force two-norm initial, final = 0.20884 7.51766e-05 Force max component initial, final = 0.153526 6.80996e-05 Final line search alpha, max atom move = 1 6.80996e-05 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.692 | 18.692 | 18.692 | 0.0 | 93.65 Neigh | 0.12721 | 0.12721 | 0.12721 | 0.0 | 0.64 Comm | 0.27714 | 0.27714 | 0.27714 | 0.0 | 1.39 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.0021117 | 0.0021117 | 0.0021117 | 0.0 | 0.01 Other | | 0.8612 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 32 Dangerous builds = 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 : 1781895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781895 -198.23267 -198.23267 0.48753756 -41.29888 39.623748 3.1377449 -198.23267 0 1781900 -198.23272 -198.23272 2.9755564 8.0625754 3.8029389 -2.9388453 -198.23272 0 1782000 -198.23273 -198.23273 0.48446797 0.55053385 0.14849195 0.75437812 -198.23273 0 1782100 -198.23273 -198.23273 0.16202222 -0.078980803 0.04685858 0.51818887 -198.23273 0 1782200 -198.23273 -198.23273 0.30596092 0.12228439 0.077682267 0.71791612 -198.23273 0 1782300 -198.23273 -198.23273 0.047419942 0.067510858 0.050185064 0.024563904 -198.23273 0 1782400 -198.23274 -198.23274 -0.088947656 -0.059094132 -0.060930738 -0.1468181 -198.23274 0 1782500 -198.23274 -198.23274 -0.14146459 -0.070578293 -0.072907355 -0.28090812 -198.23274 0 1782600 -198.23274 -198.23274 0.0018745224 0.036189595 0.03497511 -0.065541138 -198.23274 0 1782700 -198.23274 -198.23274 -0.014945549 0.038641825 -0.047352169 -0.036126304 -198.23274 0 1782800 -198.23274 -198.23274 -0.052066168 -0.057151527 -0.050607895 -0.048439081 -198.23274 0 1782900 -198.23274 -198.23274 -0.023381184 -0.045694763 -0.04413553 0.019686742 -198.23274 0 1783000 -198.23274 -198.23274 -0.00034982972 0.0026097049 -0.0076692544 0.0040100603 -198.23274 0 1783100 -198.23274 -198.23274 0.0011764361 0.0037421013 -0.00088465912 0.00067186612 -198.23274 0 1783200 -198.23274 -198.23274 -0.0020490103 0.00047694083 -0.005451313 -0.0011726587 -198.23274 0 1783236 -198.23274 -198.23274 -0.0018758351 0.00081120664 -0.00038526217 -0.0060534497 -198.23274 0 Loop time of 26.5539 on 1 procs for 1341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.232668499 -198.232735417 -198.232735417 Force two-norm initial, final = 0.233611 2.88881e-05 Force max component initial, final = 0.168263 2.46623e-05 Final line search alpha, max atom move = 1 2.46623e-05 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.869 | 24.869 | 24.869 | 0.0 | 93.66 Neigh | 0.13296 | 0.13296 | 0.13296 | 0.0 | 0.50 Comm | 0.34568 | 0.34568 | 0.34568 | 0.0 | 1.30 Output | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.00 Modify | 0.027246 | 0.027246 | 0.027246 | 0.0 | 0.10 Other | | 1.178 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1783236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783236 -198.21883 -198.21883 2.6999456 -56.514433 41.588646 23.025624 -198.21883 0 1783300 -198.21899 -198.21899 -0.22227271 -0.65001217 -0.060524025 0.043718069 -198.21899 0 1783400 -198.21899 -198.21899 0.65405538 0.4454314 0.018530751 1.498204 -198.21899 0 1783500 -198.21899 -198.21899 0.32421067 0.058179977 0.13721401 0.77723802 -198.21899 0 1783600 -198.219 -198.219 0.0066468701 0.15691831 0.090960715 -0.22793841 -198.219 0 1783700 -198.219 -198.219 -0.026429718 -0.06392985 0.0099345378 -0.02529384 -198.219 0 1783800 -198.219 -198.219 0.020874391 0.020515935 0.039876224 0.0022310149 -198.219 0 1783900 -198.219 -198.219 0.0020705798 -0.0063293657 -0.00048728729 0.013028392 -198.219 0 1784000 -198.219 -198.219 -0.00061710398 -0.011691435 0.0093715066 0.00046861635 -198.219 0 1784100 -198.219 -198.219 0.0023647895 0.0033699901 0.002354042 0.0013703365 -198.219 0 1784200 -198.219 -198.219 -4.7138913e-05 7.5647759e-05 -0.00011286854 -0.00010419596 -198.219 0 Loop time of 19.2623 on 1 procs for 964 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.218832767 -198.218995546 -198.218995546 Force two-norm initial, final = 0.301551 1.11766e-06 Force max component initial, final = 0.230237 4.59703e-07 Final line search alpha, max atom move = 1 4.59703e-07 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.952 | 17.952 | 17.952 | 0.0 | 93.20 Neigh | 0.21153 | 0.21153 | 0.21153 | 0.0 | 1.10 Comm | 0.3326 | 0.3326 | 0.3326 | 0.0 | 1.73 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0020797 | 0.0020797 | 0.0020797 | 0.0 | 0.01 Other | | 0.7642 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 1784200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784200 -198.19523 -198.19523 6.1644746 -64.150119 42.142418 40.501125 -198.19523 0 1784300 -198.19557 -198.19557 -0.50117552 -0.24250107 -0.4958274 -0.76519808 -198.19557 0 1784400 -198.19558 -198.19558 0.23894951 -0.081174387 -0.1637948 0.96181773 -198.19558 0 1784500 -198.19558 -198.19558 -0.037733663 -0.025912922 -0.057096239 -0.030191828 -198.19558 0 1784600 -198.19558 -198.19558 -0.18525907 -0.17960996 -0.30077351 -0.07539372 -198.19558 0 1784700 -198.19558 -198.19558 0.0051314853 0.020480353 0.01395914 -0.019045037 -198.19558 0 1784800 -198.19558 -198.19558 -0.017643866 -0.024594924 -0.018195234 -0.010141441 -198.19558 0 1784900 -198.19558 -198.19558 -0.0027138662 0.0033184297 0.0020531762 -0.013513205 -198.19558 0 1785000 -198.19558 -198.19558 -0.0073017326 -0.012283863 -0.007469153 -0.0021521822 -198.19558 0 1785093 -198.19558 -198.19558 -0.0010241305 -0.00067059828 0.0019822109 -0.0043840041 -198.19558 0 Loop time of 18.1666 on 1 procs for 893 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.195226815 -198.195581814 -198.195581814 Force two-norm initial, final = 0.355225 2.30051e-05 Force max component initial, final = 0.26135 1.78587e-05 Final line search alpha, max atom move = 1 1.78587e-05 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.691 | 16.691 | 16.691 | 0.0 | 91.88 Neigh | 0.36235 | 0.36235 | 0.36235 | 0.0 | 1.99 Comm | 0.28634 | 0.28634 | 0.28634 | 0.0 | 1.58 Output | 0.012594 | 0.012594 | 0.012594 | 0.0 | 0.07 Modify | 0.010123 | 0.010123 | 0.010123 | 0.0 | 0.06 Other | | 0.8043 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1785093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785093 -198.16581 -198.16581 10.653115 -63.058327 40.845598 54.172073 -198.16581 0 1785100 -198.16617 -198.16617 -2.4435897 1.347239 -5.3998876 -3.2781206 -198.16617 0 1785200 -198.16632 -198.16632 -1.1700047 -2.2889771 -2.7129697 1.4919326 -198.16632 0 1785300 -198.16633 -198.16633 -0.535152 -0.45022696 -0.82332053 -0.33190851 -198.16633 0 1785400 -198.16634 -198.16634 -0.054772324 -0.0029384704 0.014066594 -0.1754451 -198.16634 0 1785500 -198.16634 -198.16634 -0.12705177 -0.040247075 -0.2570648 -0.083843439 -198.16634 0 1785591 -198.16634 -198.16634 -0.0024991009 -0.0016284381 -0.0046167041 -0.0012521604 -198.16634 0 Loop time of 10.9441 on 1 procs for 498 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.165809806 -198.166335502 -198.166335502 Force two-norm initial, final = 0.379851 3.68935e-05 Force max component initial, final = 0.256915 1.88064e-05 Final line search alpha, max atom move = 1 1.88064e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3337 | 9.3337 | 9.3337 | 0.0 | 85.29 Neigh | 1.0277 | 1.0277 | 1.0277 | 0.0 | 9.39 Comm | 0.16008 | 0.16008 | 0.16008 | 0.0 | 1.46 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0011981 | 0.0011981 | 0.0011981 | 0.0 | 0.01 Other | | 0.4212 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 172 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 : 1785591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785591 -198.13433 -198.13433 10.168384 -62.758711 36.67719 56.586671 -198.13433 0 1785600 -198.13474 -198.13474 -11.202748 -26.248762 12.818618 -20.178099 -198.13474 0 1785700 -198.13489 -198.13489 1.2909554 1.0775202 2.946144 -0.15079804 -198.13489 0 1785800 -198.1349 -198.1349 0.13886274 0.021289862 0.20942639 0.18587198 -198.1349 0 1785900 -198.1349 -198.1349 0.041375008 0.028454523 0.053138563 0.042531937 -198.1349 0 1786000 -198.1349 -198.1349 0.088382155 0.090353962 0.094355647 0.080436855 -198.1349 0 1786100 -198.1349 -198.1349 -0.0039461233 -0.0021995208 -0.0064159533 -0.0032228959 -198.1349 0 1786200 -198.1349 -198.1349 0.0033128937 0.001440916 0.0052762585 0.0032215065 -198.1349 0 1786300 -198.1349 -198.1349 0.00015041419 0.0040539614 0.001843539 -0.0054462578 -198.1349 0 1786400 -198.1349 -198.1349 0.0019167576 0.0041208396 0.0050448424 -0.0034154093 -198.1349 0 1786500 -198.1349 -198.1349 -0.00046378115 0.00047843526 -5.999847e-05 -0.0018097803 -198.1349 0 1786600 -198.1349 -198.1349 -0.0022317881 -0.0021574964 -0.0017924595 -0.0027454082 -198.1349 0 1786700 -198.1349 -198.1349 -5.6671018e-05 -7.931775e-05 -6.4747686e-05 -2.5947619e-05 -198.1349 0 1786800 -198.1349 -198.1349 -1.4403704e-05 -2.6043828e-05 -1.0735605e-05 -6.4316785e-06 -198.1349 0 1786898 -198.1349 -198.1349 1.4664639e-07 1.5555721e-06 6.5285294e-07 -1.7684858e-06 -198.1349 0 Loop time of 26.7934 on 1 procs for 1307 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.134330193 -198.134904558 -198.134904558 Force two-norm initial, final = 0.378196 1.36324e-08 Force max component initial, final = 0.255717 7.205e-09 Final line search alpha, max atom move = 1 7.205e-09 Iterations, force evaluations = 1307 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.544 | 24.544 | 24.544 | 0.0 | 91.60 Neigh | 0.67092 | 0.67092 | 0.67092 | 0.0 | 2.50 Comm | 0.49572 | 0.49572 | 0.49572 | 0.0 | 1.85 Output | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.00 Modify | 0.015311 | 0.015311 | 0.015311 | 0.0 | 0.06 Other | | 1.067 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 154 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786898 -198.10415 -198.10415 10.558848 -55.493865 31.137683 56.032726 -198.10415 0 1786900 -198.10423 -198.10423 5.2172463 9.741929 5.9004411 0.0093689804 -198.10423 0 1787000 -198.10465 -198.10465 3.0490057 1.7956975 3.2932696 4.05805 -198.10465 0 1787100 -198.10467 -198.10467 -2.8987139 -1.8403635 -1.9298412 -4.9259371 -198.10467 0 1787200 -198.10467 -198.10467 -0.65443363 -0.17675547 -0.5159911 -1.2705543 -198.10467 0 1787300 -198.10467 -198.10467 -0.066239545 -0.10467053 0.11610041 -0.21014851 -198.10467 0 1787400 -198.10467 -198.10467 0.023037196 0.053972555 0.036907933 -0.021768899 -198.10467 0 1787500 -198.10467 -198.10467 -0.0016775075 -0.0029737096 -0.00024632994 -0.0018124831 -198.10467 0 1787600 -198.10467 -198.10467 -2.2200499e-06 -2.5013125e-06 -6.7045261e-06 2.5456889e-06 -198.10467 0 1787700 -198.10467 -198.10467 2.3217417e-08 1.0036727e-08 7.4116197e-09 5.2203904e-08 -198.10467 0 1787800 -198.10467 -198.10467 3.1101435e-09 1.856441e-10 6.469678e-09 2.6751083e-09 -198.10467 0 1787811 -198.10467 -198.10467 -9.3543234e-10 -4.7908416e-10 -1.6138713e-09 -7.1334159e-10 -198.10467 0 Loop time of 19.2995 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 = -198.104150948 -198.104673614 -198.104673614 Force two-norm initial, final = 0.348389 1.02222e-11 Force max component initial, final = 0.228333 6.57592e-12 Final line search alpha, max atom move = 1 6.57592e-12 Iterations, force evaluations = 913 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.005 | 17.005 | 17.005 | 0.0 | 88.11 Neigh | 1.0683 | 1.0683 | 1.0683 | 0.0 | 5.54 Comm | 0.44273 | 0.44273 | 0.44273 | 0.0 | 2.29 Output | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.00 Modify | 0.01438 | 0.01438 | 0.01438 | 0.0 | 0.07 Other | | 0.7688 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 206 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 : 1787811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787811 -198.07792 -198.07792 10.077101 -45.582803 25.858281 49.955825 -198.07792 0 1787900 -198.0783 -198.0783 0.62595928 0.60441601 0.26982867 1.0036332 -198.0783 0 1788000 -198.07831 -198.07831 0.40325637 0.78922016 0.41134681 0.0092021354 -198.07831 0 1788100 -198.07831 -198.07831 0.05494172 -0.27813666 -0.21731302 0.66027483 -198.07831 0 1788200 -198.07831 -198.07831 0.055885953 0.032172268 0.036441003 0.099044589 -198.07831 0 1788300 -198.07831 -198.07831 0.00028148336 -0.0034390693 0.00023998585 0.0040435335 -198.07831 0 1788383 -198.07831 -198.07831 -0.004971886 -0.0085677754 0.0046287405 -0.010976623 -198.07831 0 Loop time of 12.0554 on 1 procs for 572 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.077915633 -198.078311413 -198.078311413 Force two-norm initial, final = 0.29764 5.98629e-05 Force max component initial, final = 0.203589 4.47299e-05 Final line search alpha, max atom move = 1 4.47299e-05 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.827 | 10.827 | 10.827 | 0.0 | 89.81 Neigh | 0.54488 | 0.54488 | 0.54488 | 0.0 | 4.52 Comm | 0.23391 | 0.23391 | 0.23391 | 0.0 | 1.94 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.00 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.01 Other | | 0.448 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 1788383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788383 -198.05769 -198.05769 9.1150495 -33.588472 20.286726 40.646894 -198.05769 0 1788400 -198.05788 -198.05788 0.37066229 1.821664 -12.738533 12.028856 -198.05788 0 1788500 -198.05792 -198.05792 1.8392175 2.8775458 1.5130858 1.1270209 -198.05792 0 1788600 -198.05793 -198.05793 0.15145766 0.14818094 0.08736421 0.21882784 -198.05793 0 1788700 -198.05793 -198.05793 0.0082443346 0.12236249 -0.12486713 0.027237651 -198.05793 0 1788800 -198.05793 -198.05793 0.045733041 0.045418201 0.045154549 0.046626372 -198.05793 0 1788900 -198.05793 -198.05793 -0.0015996508 -0.012211115 -0.01491475 0.022326913 -198.05793 0 1789000 -198.05793 -198.05793 0.019696916 0.022064899 0.018839702 0.018186147 -198.05793 0 1789100 -198.05793 -198.05793 0.00026505292 0.0035687302 -0.0017929507 -0.00098062079 -198.05793 0 1789194 -198.05793 -198.05793 0.0098563845 0.014054934 0.013235151 0.0022790685 -198.05793 0 Loop time of 16.6728 on 1 procs for 811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.057686831 -198.057931116 -198.057931116 Force two-norm initial, final = 0.232256 7.93394e-05 Force max component initial, final = 0.165667 5.72997e-05 Final line search alpha, max atom move = 1 5.72997e-05 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.238 | 15.238 | 15.238 | 0.0 | 91.39 Neigh | 0.64032 | 0.64032 | 0.64032 | 0.0 | 3.84 Comm | 0.26399 | 0.26399 | 0.26399 | 0.0 | 1.58 Output | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.00 Modify | 0.014027 | 0.014027 | 0.014027 | 0.0 | 0.08 Other | | 0.5163 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 126 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 : 1789194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789194 -198.04495 -198.04495 4.0675459 -21.959128 11.106485 23.05528 -198.04495 0 1789200 -198.04501 -198.04501 3.5300937 7.9736848 1.4227487 1.1938475 -198.04501 0 1789300 -198.04504 -198.04504 -0.00036179011 -0.063033379 -0.3376969 0.39964491 -198.04504 0 1789400 -198.04504 -198.04504 -0.070459047 -0.30683522 -0.025069005 0.12052708 -198.04504 0 1789500 -198.04504 -198.04504 -0.015397278 -0.024866754 0.014295464 -0.035620542 -198.04504 0 1789600 -198.04504 -198.04504 0.030976802 0.049563175 0.024645042 0.018722188 -198.04504 0 1789700 -198.04504 -198.04504 -0.019498002 -0.014171558 -0.035317706 -0.0090047409 -198.04504 0 1789800 -198.04504 -198.04504 0.014892232 0.017467053 0.016315448 0.010894195 -198.04504 0 1789900 -198.04504 -198.04504 0.024039868 0.019196719 0.024467154 0.028455732 -198.04504 0 1790000 -198.04504 -198.04504 -7.7154092e-05 -0.00054532269 0.0006483462 -0.00033448579 -198.04504 0 1790100 -198.04504 -198.04504 -5.3911842e-06 -1.9217348e-05 -9.9251045e-07 4.0363058e-06 -198.04504 0 1790200 -198.04504 -198.04504 5.7924685e-06 6.8420687e-06 1.1032987e-05 -4.9765081e-07 -198.04504 0 1790300 -198.04504 -198.04504 1.0579262e-09 -1.4619124e-08 -5.8267048e-09 2.3619607e-08 -198.04504 0 1790400 -198.04504 -198.04504 7.8621041e-09 9.9189662e-09 -2.0741534e-09 1.5741499e-08 -198.04504 0 1790500 -198.04504 -198.04504 -3.9880671e-10 4.3538244e-11 -1.3801311e-09 1.4017274e-10 -198.04504 0 1790576 -198.04504 -198.04504 1.9552798e-09 2.9720938e-09 2.1256393e-09 7.681061e-10 -198.04504 0 Loop time of 27.7804 on 1 procs for 1382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.044947109 -198.045039686 -198.045039686 Force two-norm initial, final = 0.138785 1.59487e-11 Force max component initial, final = 0.0939761 1.21164e-11 Final line search alpha, max atom move = 1 1.21164e-11 Iterations, force evaluations = 1382 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.856 | 25.856 | 25.856 | 0.0 | 93.07 Neigh | 0.38722 | 0.38722 | 0.38722 | 0.0 | 1.39 Comm | 0.41481 | 0.41481 | 0.41481 | 0.0 | 1.49 Output | 0.00069737 | 0.00069737 | 0.00069737 | 0.0 | 0.00 Modify | 0.01514 | 0.01514 | 0.01514 | 0.0 | 0.05 Other | | 1.107 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1790576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790576 -198.04049 -198.04049 1.4984076 -7.5453995 3.5010742 8.539548 -198.04049 0 1790600 -198.04051 -198.04051 -0.082667649 0.039772888 -0.057869273 -0.22990656 -198.04051 0 1790700 -198.04051 -198.04051 -0.035970773 0.0043824616 0.41015284 -0.52244763 -198.04051 0 1790800 -198.04051 -198.04051 -0.0045181999 0.014658707 0.0072770185 -0.035490325 -198.04051 0 1790900 -198.04051 -198.04051 -0.001156033 -0.0021120703 -0.001063032 -0.00029299676 -198.04051 0 1791000 -198.04051 -198.04051 -0.00036619833 -0.00038831415 -8.6960091e-05 -0.00062332076 -198.04051 0 1791100 -198.04051 -198.04051 0.00043014732 0.00024838622 -0.0012416716 0.0022837273 -198.04051 0 1791162 -198.04051 -198.04051 0.0010549726 0.00037684479 0.0020615266 0.0007265464 -198.04051 0 Loop time of 11.7331 on 1 procs for 586 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.040494086 -198.040509918 -198.040509918 Force two-norm initial, final = 0.0491752 9.6508e-06 Force max component initial, final = 0.0348096 8.40331e-06 Final line search alpha, max atom move = 1 8.40331e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.965 | 10.965 | 10.965 | 0.0 | 93.45 Neigh | 0.086569 | 0.086569 | 0.086569 | 0.0 | 0.74 Comm | 0.19226 | 0.19226 | 0.19226 | 0.0 | 1.64 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0014479 | 0.0014479 | 0.0014479 | 0.0 | 0.01 Other | | 0.488 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1791162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791162 -198.04478 -198.04478 -2.0389033 6.9571244 -4.6327005 -8.441134 -198.04478 0 1791200 -198.04479 -198.04479 -0.38632664 -0.1951826 -2.3037681 1.3399707 -198.04479 0 1791300 -198.0448 -198.0448 -0.39879281 -0.3641304 -0.33268899 -0.49955905 -198.0448 0 1791400 -198.0448 -198.0448 -0.036371363 -0.046689229 -0.05482915 -0.0075957097 -198.0448 0 1791500 -198.0448 -198.0448 0.010216592 0.0042299673 0.022011466 0.0044083428 -198.0448 0 1791600 -198.0448 -198.0448 0.0097619783 0.0039338694 0.014376691 0.010975375 -198.0448 0 1791700 -198.0448 -198.0448 -0.019311328 -0.017357746 -0.010820402 -0.029755836 -198.0448 0 1791800 -198.0448 -198.0448 0.0066794852 0.011251048 0.0034414136 0.0053459943 -198.0448 0 1791900 -198.0448 -198.0448 0.0002652807 -0.0015378587 -0.00092302412 0.0032567249 -198.0448 0 1791920 -198.0448 -198.0448 3.0383072e-07 -5.6612673e-05 0.00012990921 -7.2385049e-05 -198.0448 0 Loop time of 15.2721 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.044783192 -198.044796633 -198.044796633 Force two-norm initial, final = 0.0488974 1.50366e-06 Force max component initial, final = 0.0344089 5.29557e-07 Final line search alpha, max atom move = 0.5 2.64779e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.244 | 14.244 | 14.244 | 0.0 | 93.27 Neigh | 0.086729 | 0.086729 | 0.086729 | 0.0 | 0.57 Comm | 0.22293 | 0.22293 | 0.22293 | 0.0 | 1.46 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0021644 | 0.0021644 | 0.0021644 | 0.0 | 0.01 Other | | 0.7163 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 18 Dangerous builds = 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 : 1791920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791920 -198.05744 -198.05744 -5.1132403 19.425005 -10.897725 -23.867 -198.05744 0 1792000 -198.05752 -198.05752 -0.14968364 -0.18780566 0.068434249 -0.32967949 -198.05752 0 1792100 -198.05753 -198.05753 0.019035488 -0.0812629 -0.0948457 0.23321506 -198.05753 0 1792200 -198.05753 -198.05753 -0.11385317 -0.1570843 -0.13492179 -0.049553413 -198.05753 0 1792300 -198.05753 -198.05753 -0.42208508 -0.52405312 -0.28684609 -0.45535601 -198.05753 0 1792400 -198.05753 -198.05753 0.010649094 0.016053664 0.0070709795 0.0088226385 -198.05753 0 1792434 -198.05753 -198.05753 0.0044958214 0.0075499184 0.0083636339 -0.0024260883 -198.05753 0 Loop time of 10.5267 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.057439058 -198.057526427 -198.057526427 Force two-norm initial, final = 0.134325 5.69074e-05 Force max component initial, final = 0.0972882 3.40926e-05 Final line search alpha, max atom move = 1 3.40926e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5232 | 9.5232 | 9.5232 | 0.0 | 90.47 Neigh | 0.27323 | 0.27323 | 0.27323 | 0.0 | 2.60 Comm | 0.21512 | 0.21512 | 0.21512 | 0.0 | 2.04 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.01 Other | | 0.5137 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 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 : 1792434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792434 -198.07758 -198.07758 -7.558064 32.907345 -17.841781 -37.739756 -198.07758 0 1792500 -198.07779 -198.07779 -1.2645268 -1.5389728 -0.896711 -1.3578965 -198.07779 0 1792600 -198.0778 -198.0778 0.05854323 0.14364257 0.29845629 -0.26646917 -198.0778 0 1792700 -198.0778 -198.0778 -0.055171315 -0.021310733 -0.10977975 -0.034423457 -198.0778 0 1792800 -198.0778 -198.0778 -0.0043807821 0.0022334367 -0.012772063 -0.0026037197 -198.0778 0 1792900 -198.0778 -198.0778 0.020660577 0.026560474 0.02275529 0.012665967 -198.0778 0 1793000 -198.0778 -198.0778 0.0029139492 0.00054927793 -0.0013667555 0.0095593251 -198.0778 0 1793100 -198.0778 -198.0778 0.0022383097 0.00098666086 0.0054097662 0.00031850212 -198.0778 0 1793200 -198.0778 -198.0778 0.0043871437 -0.007210035 0.015199877 0.0051715887 -198.0778 0 1793288 -198.0778 -198.0778 4.8923417e-06 -3.5655245e-05 3.4783883e-05 1.5548387e-05 -198.0778 0 Loop time of 17.5328 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.077581154 -198.077802623 -198.077802623 Force two-norm initial, final = 0.218567 4.46923e-07 Force max component initial, final = 0.153829 1.45297e-07 Final line search alpha, max atom move = 1 1.45297e-07 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.005 | 16.005 | 16.005 | 0.0 | 91.29 Neigh | 0.48403 | 0.48403 | 0.48403 | 0.0 | 2.76 Comm | 0.27484 | 0.27484 | 0.27484 | 0.0 | 1.57 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0018892 | 0.0018892 | 0.0018892 | 0.0 | 0.01 Other | | 0.7667 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 120 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793288 -198.10377 -198.10377 -9.9752425 42.943615 -24.666587 -48.202756 -198.10377 0 1793300 -198.10405 -198.10405 -18.563865 -17.025436 -8.2785096 -30.38765 -198.10405 0 1793400 -198.10414 -198.10414 1.5052418 -0.48732632 1.0270982 3.9759537 -198.10414 0 1793500 -198.10415 -198.10415 -0.10022486 0.022148599 0.045991769 -0.36881494 -198.10415 0 1793600 -198.10415 -198.10415 -0.19903742 -0.047148101 -0.062334206 -0.48762995 -198.10415 0 1793700 -198.10415 -198.10415 0.024869157 -0.0044002876 -0.057706608 0.13671437 -198.10415 0 1793800 -198.10415 -198.10415 -0.0078508312 -0.0086167718 -0.0108874 -0.0040483221 -198.10415 0 1793900 -198.10415 -198.10415 -0.0051737001 -0.0075551569 -0.0057497356 -0.0022162079 -198.10415 0 1794000 -198.10415 -198.10415 0.00040022168 -0.0020305465 0.0031291743 0.00010203718 -198.10415 0 1794100 -198.10415 -198.10415 -6.1251579e-08 2.4239055e-06 -5.7531975e-07 -2.0323405e-06 -198.10415 0 1794200 -198.10415 -198.10415 -9.0483138e-07 -2.0506721e-07 -1.0265587e-06 -1.4828682e-06 -198.10415 0 1794300 -198.10415 -198.10415 -1.1900632e-08 4.74421e-09 -2.7183198e-10 -4.0174275e-08 -198.10415 0 1794351 -198.10415 -198.10415 -1.4637548e-09 -6.0400099e-10 -1.4050545e-09 -2.3822091e-09 -198.10415 0 Loop time of 21.8589 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 = -198.103769919 -198.104146465 -198.104146465 Force two-norm initial, final = 0.284159 1.25131e-11 Force max component initial, final = 0.196463 9.71017e-12 Final line search alpha, max atom move = 1 9.71017e-12 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.092 | 20.092 | 20.092 | 0.0 | 91.91 Neigh | 0.64758 | 0.64758 | 0.64758 | 0.0 | 2.96 Comm | 0.31638 | 0.31638 | 0.31638 | 0.0 | 1.45 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.026711 | 0.026711 | 0.026711 | 0.0 | 0.12 Other | | 0.7761 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 138 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 : 1794351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794351 -198.13404 -198.13404 -10.211798 53.30124 -29.931469 -54.005163 -198.13404 0 1794400 -198.1345 -198.1345 1.2198401 0.25375986 3.2353414 0.17041919 -198.1345 0 1794500 -198.13454 -198.13454 2.4739887 4.7981906 2.6436271 -0.019851575 -198.13454 0 1794600 -198.13454 -198.13454 0.11396144 0.15013729 0.13848498 0.053262038 -198.13454 0 1794700 -198.13454 -198.13454 0.017330246 -0.009490735 0.00037028564 0.061111188 -198.13454 0 1794800 -198.13454 -198.13454 -0.043202792 -0.078270848 -0.13208943 0.080751898 -198.13454 0 1794900 -198.13454 -198.13454 0.0076653177 0.0409471 -0.0028146494 -0.015136498 -198.13454 0 1795000 -198.13454 -198.13454 -0.0026686183 -0.0040290362 -0.0028653796 -0.0011114391 -198.13454 0 1795100 -198.13454 -198.13454 -1.3645553e-06 4.1364069e-05 1.4785506e-06 -4.6936285e-05 -198.13454 0 1795200 -198.13454 -198.13454 -1.1978509e-05 8.3293449e-07 -2.286012e-05 -1.3908341e-05 -198.13454 0 1795300 -198.13454 -198.13454 1.6687974e-05 2.0245105e-05 1.4096638e-05 1.5722178e-05 -198.13454 0 1795400 -198.13454 -198.13454 -5.8095879e-07 -1.8684561e-06 4.7336655e-07 -3.4778681e-07 -198.13454 0 1795493 -198.13454 -198.13454 3.2181925e-07 2.8054091e-07 1.9983507e-07 4.8508175e-07 -198.13454 0 Loop time of 23.2637 on 1 procs for 1142 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.134038112 -198.134538879 -198.134538879 Force two-norm initial, final = 0.335196 2.5919e-09 Force max component initial, final = 0.220092 1.97712e-09 Final line search alpha, max atom move = 1 1.97712e-09 Iterations, force evaluations = 1142 2281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.411 | 21.411 | 21.411 | 0.0 | 92.03 Neigh | 0.59396 | 0.59396 | 0.59396 | 0.0 | 2.55 Comm | 0.3936 | 0.3936 | 0.3936 | 0.0 | 1.69 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.00 Modify | 0.010531 | 0.010531 | 0.010531 | 0.0 | 0.05 Other | | 0.8545 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 120 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 : 1795493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795493 -198.16567 -198.16567 -10.037812 60.239659 -34.651141 -55.701954 -198.16567 0 1795500 -198.16605 -198.16605 1.4513962 -0.73918075 5.9226955 -0.82932604 -198.16605 0 1795600 -198.16622 -198.16622 -3.0385056 -2.5431896 -4.6888011 -1.883526 -198.16622 0 1795700 -198.16623 -198.16623 0.16171431 0.11283892 0.16583865 0.20646537 -198.16623 0 1795800 -198.16623 -198.16623 -0.035650403 -0.033966225 -0.030120981 -0.042864002 -198.16623 0 1795900 -198.16623 -198.16623 0.04183028 0.039938486 0.052537001 0.033015355 -198.16623 0 1796000 -198.16623 -198.16623 -0.0025843318 -0.0016049933 -0.0017951271 -0.004352875 -198.16623 0 1796100 -198.16623 -198.16623 -1.9622195e-06 -2.80244e-06 -3.4656236e-06 3.8140502e-07 -198.16623 0 1796200 -198.16623 -198.16623 4.3763078e-08 -1.2152088e-07 -1.0118548e-07 3.539956e-07 -198.16623 0 1796277 -198.16623 -198.16623 -7.8334193e-09 -9.1016458e-09 -6.1609812e-09 -8.237631e-09 -198.16623 0 Loop time of 16.058 on 1 procs for 784 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.165671799 -198.166228518 -198.166228518 Force two-norm initial, final = 0.365684 9.82574e-11 Force max component initial, final = 0.245476 3.70727e-11 Final line search alpha, max atom move = 1 3.70727e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.67 | 14.67 | 14.67 | 0.0 | 91.36 Neigh | 0.56571 | 0.56571 | 0.56571 | 0.0 | 3.52 Comm | 0.223 | 0.223 | 0.223 | 0.0 | 1.39 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0016427 | 0.0016427 | 0.0016427 | 0.0 | 0.01 Other | | 0.5973 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 1796277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796277 -198.19532 -198.19532 -10.010801 61.098498 -39.310773 -51.820127 -198.19532 0 1796300 -198.19576 -198.19576 7.4780791 6.2543139 8.0570937 8.1228298 -198.19576 0 1796400 -198.19583 -198.19583 1.7958749 2.3629643 0.76626706 2.2583932 -198.19583 0 1796500 -198.19583 -198.19583 0.10979605 0.17975074 0.1524835 -0.0028460938 -198.19583 0 1796600 -198.19583 -198.19583 0.084088226 0.14147016 0.15058155 -0.03978703 -198.19583 0 1796700 -198.19583 -198.19583 0.023642963 0.042773953 -0.13933867 0.16749361 -198.19583 0 1796800 -198.19583 -198.19583 0.01056422 0.016541315 0.029686012 -0.014534668 -198.19583 0 1796900 -198.19583 -198.19583 -0.028202193 -0.02417981 -0.043403662 -0.017023106 -198.19583 0 1797000 -198.19583 -198.19583 -0.00047154621 -0.00097339901 -0.00037646938 -6.4770244e-05 -198.19583 0 1797046 -198.19583 -198.19583 -1.9948981e-05 0.00024040019 1.5553252e-05 -0.00031580038 -198.19583 0 Loop time of 15.8348 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 = -198.195318397 -198.195834109 -198.195834109 Force two-norm initial, final = 0.366056 1.65818e-06 Force max component initial, final = 0.248953 1.28691e-06 Final line search alpha, max atom move = 1 1.28691e-06 Iterations, force evaluations = 769 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.255 | 14.255 | 14.255 | 0.0 | 90.03 Neigh | 0.52537 | 0.52537 | 0.52537 | 0.0 | 3.32 Comm | 0.34107 | 0.34107 | 0.34107 | 0.0 | 2.15 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0016363 | 0.0016363 | 0.0016363 | 0.0 | 0.01 Other | | 0.7111 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 118 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 : 1797046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797046 -198.21935 -198.21935 -7.8721367 59.76781 -41.378923 -42.005298 -198.21935 0 1797100 -198.2197 -198.2197 -0.18996078 0.49990089 -0.025949412 -1.0438338 -198.2197 0 1797200 -198.21971 -198.21971 0.84848885 0.63043196 1.5542429 0.36079166 -198.21971 0 1797300 -198.21971 -198.21971 0.024127187 -0.009746318 0.0015821283 0.080545751 -198.21971 0 1797400 -198.21972 -198.21972 -0.054697464 -0.12468977 0.04036718 -0.079769806 -198.21972 0 1797500 -198.21972 -198.21972 0.0097022429 -0.011367332 0.060449708 -0.019975647 -198.21972 0 1797600 -198.21972 -198.21972 -0.0053507736 -0.0049968098 -0.0061579779 -0.0048975333 -198.21972 0 1797700 -198.21972 -198.21972 -2.1592844e-05 3.5152557e-06 -4.7682375e-05 -2.0611414e-05 -198.21972 0 1797800 -198.21972 -198.21972 9.7203249e-07 -2.6701716e-06 -2.2689706e-06 7.8552397e-06 -198.21972 0 1797900 -198.21972 -198.21972 -2.4227383e-07 4.0996142e-06 2.1160139e-06 -6.9424496e-06 -198.21972 0 1797914 -198.21972 -198.21972 6.6736561e-06 5.6172103e-06 6.503298e-06 7.90046e-06 -198.21972 0 Loop time of 17.6876 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.219350836 -198.219715125 -198.219715125 Force two-norm initial, final = 0.343771 4.80452e-08 Force max component initial, final = 0.243508 3.21915e-08 Final line search alpha, max atom move = 1 3.21915e-08 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.045 | 16.045 | 16.045 | 0.0 | 90.72 Neigh | 0.58482 | 0.58482 | 0.58482 | 0.0 | 3.31 Comm | 0.30602 | 0.30602 | 0.30602 | 0.0 | 1.73 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 0.01 Other | | 0.7491 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1797914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797914 -198.23389 -198.23389 -4.5272976 54.553697 -42.649695 -25.485895 -198.23389 0 1798000 -198.23406 -198.23406 0.12307685 0.84140927 -0.020404205 -0.45177452 -198.23406 0 1798100 -198.23407 -198.23407 0.36506206 0.93648341 0.17966628 -0.020963496 -198.23407 0 1798200 -198.23407 -198.23407 0.23577452 0.095605294 0.007357087 0.60436119 -198.23407 0 1798300 -198.23407 -198.23407 -0.082561081 -0.0048399196 -0.01502128 -0.22782204 -198.23407 0 1798400 -198.23407 -198.23407 -0.18220328 -0.073225191 -0.074468234 -0.39891641 -198.23407 0 1798500 -198.23407 -198.23407 -0.1739416 -0.085470846 -0.090314158 -0.34603978 -198.23407 0 1798600 -198.23407 -198.23407 -0.16238698 -0.10353566 -0.10560792 -0.27801737 -198.23407 0 1798700 -198.23407 -198.23407 0.13863503 0.031894474 0.071124965 0.31288565 -198.23407 0 1798800 -198.23407 -198.23407 -0.0014214498 -0.0053815721 0.0074050381 -0.0062878154 -198.23407 0 1798900 -198.23407 -198.23407 0.00067070192 -0.0050000858 0.0074289145 -0.00041672291 -198.23407 0 1799000 -198.23407 -198.23407 -0.00062360706 -0.00079057433 -0.0013998883 0.00031964148 -198.23407 0 1799058 -198.23407 -198.23407 -0.00014851284 -0.00072467157 -0.0006458288 0.00092496186 -198.23407 0 Loop time of 23.0778 on 1 procs for 1144 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.233894248 -198.234073261 -198.234073261 Force two-norm initial, final = 0.301358 6.87013e-06 Force max component initial, final = 0.22225 3.7685e-06 Final line search alpha, max atom move = 0.5 1.88425e-06 Iterations, force evaluations = 1144 2287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.302 | 21.302 | 21.302 | 0.0 | 92.30 Neigh | 0.47547 | 0.47547 | 0.47547 | 0.0 | 2.06 Comm | 0.45936 | 0.45936 | 0.45936 | 0.0 | 1.99 Output | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.00 Modify | 0.0025249 | 0.0025249 | 0.0025249 | 0.0 | 0.01 Other | | 0.8383 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 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 : 1799058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799058 -198.23547 -198.23547 -0.064537328 44.093918 -41.317248 -2.9702815 -198.23547 0 1799100 -198.23552 -198.23552 -0.34097815 -0.39751449 0.034589398 -0.66000935 -198.23552 0 1799200 -198.23552 -198.23552 -0.15235461 -0.26855505 -0.2772273 0.08871851 -198.23552 0 1799300 -198.23552 -198.23552 -0.12909801 -0.2497483 -0.24859791 0.11105218 -198.23552 0 1799400 -198.23552 -198.23552 -0.11140615 -0.22462593 -0.21982609 0.11023356 -198.23552 0 1799500 -198.23552 -198.23552 0.077939808 0.14806992 0.14777515 -0.062025648 -198.23552 0 1799600 -198.23552 -198.23552 0.057782314 0.11958733 0.12020524 -0.066445621 -198.23552 0 1799700 -198.23552 -198.23552 0.044597741 0.098691424 0.097064124 -0.061962324 -198.23552 0 1799800 -198.23552 -198.23552 0.023693336 0.047081266 -0.043306996 0.067305737 -198.23552 0 1799900 -198.23552 -198.23552 0.037016554 0.083765144 0.05009378 -0.022809262 -198.23552 0 1800000 -198.23552 -198.23552 -0.00058271142 -9.4724212e-05 7.5445966e-05 -0.001728856 -198.23552 0 1800100 -198.23552 -198.23552 2.4931965e-05 1.5194156e-05 1.2777623e-05 4.6824115e-05 -198.23552 0 1800124 -198.23552 -198.23552 1.7174922e-08 3.8154452e-07 3.6701666e-07 -6.9703642e-07 -198.23552 0 Loop time of 21.0259 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.235466436 -198.235524428 -198.235524428 Force two-norm initial, final = 0.246543 2.33005e-08 Force max component initial, final = 0.17963 4.60025e-09 Final line search alpha, max atom move = 0.5 2.30013e-09 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.791 | 19.791 | 19.791 | 0.0 | 94.13 Neigh | 0.10212 | 0.10212 | 0.10212 | 0.0 | 0.49 Comm | 0.27629 | 0.27629 | 0.27629 | 0.0 | 1.31 Output | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.00 Modify | 0.010365 | 0.010365 | 0.010365 | 0.0 | 0.05 Other | | 0.8456 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800124 -198.22181 -198.22181 4.0451197 29.335661 -39.260342 22.06004 -198.22181 0 1800200 -198.22194 -198.22194 -0.90107951 0.055094485 -1.2635771 -1.4947559 -198.22194 0 1800300 -198.22194 -198.22194 0.25977123 0.042117808 0.12620552 0.61099035 -198.22194 0 1800400 -198.22195 -198.22195 0.35930044 0.19412089 0.14544883 0.7383316 -198.22195 0 1800500 -198.22195 -198.22195 0.049173991 0.03562021 0.038216012 0.073685752 -198.22195 0 1800600 -198.22195 -198.22195 0.097294355 0.053775076 0.13647653 0.10163146 -198.22195 0 1800700 -198.22195 -198.22195 0.023466765 0.0096267653 0.024517662 0.036255867 -198.22195 0 1800800 -198.22195 -198.22195 -0.0029520927 -0.0044228477 -0.0073798257 0.0029463953 -198.22195 0 1800900 -198.22195 -198.22195 -0.00027760774 0.00090706961 -0.00077062129 -0.00096927152 -198.22195 0 1801000 -198.22195 -198.22195 -3.5076905e-05 -2.3628652e-05 -4.3694183e-05 -3.790788e-05 -198.22195 0 1801075 -198.22195 -198.22195 -1.0224057e-06 -1.8272658e-06 -1.6568083e-06 4.1685688e-07 -198.22195 0 Loop time of 18.9583 on 1 procs for 951 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.221811837 -198.221946236 -198.221946236 Force two-norm initial, final = 0.219885 1.11705e-08 Force max component initial, final = 0.159941 7.44307e-09 Final line search alpha, max atom move = 1 7.44307e-09 Iterations, force evaluations = 951 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.549 | 17.549 | 17.549 | 0.0 | 92.57 Neigh | 0.28368 | 0.28368 | 0.28368 | 0.0 | 1.50 Comm | 0.21797 | 0.21797 | 0.21797 | 0.0 | 1.15 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0020154 | 0.0020154 | 0.0020154 | 0.0 | 0.01 Other | | 0.9054 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 54 Dangerous builds = 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 : 1801075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801075 -198.19209 -198.19209 11.077684 14.555861 -35.01627 53.693462 -198.19209 0 1801100 -198.19249 -198.19249 -1.0865705 -0.87516315 -3.2824049 0.89785647 -198.19249 0 1801200 -198.19255 -198.19255 -0.10403114 -2.6022241 1.4577318 0.83239892 -198.19255 0 1801300 -198.19256 -198.19256 0.5198236 0.73715193 0.065201876 0.757117 -198.19256 0 1801400 -198.19256 -198.19256 -0.038161594 -0.010147052 -0.0085486464 -0.095789082 -198.19256 0 1801500 -198.19256 -198.19256 0.018508637 0.086227446 0.029623635 -0.060325171 -198.19256 0 1801600 -198.19256 -198.19256 0.012103979 0.017591249 0.014937418 0.00378327 -198.19256 0 1801700 -198.19256 -198.19256 -0.021250392 -0.0081480266 -0.042872497 -0.012730652 -198.19256 0 1801800 -198.19256 -198.19256 -0.0062004879 -0.0073802324 -0.018134958 0.0069137266 -198.19256 0 1801878 -198.19256 -198.19256 -0.0048608747 -0.0048098714 -0.0043411111 -0.0054316417 -198.19256 0 Loop time of 16.5188 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192085352 -198.192562938 -198.192562938 Force two-norm initial, final = 0.271301 3.53949e-05 Force max component initial, final = 0.218766 2.21278e-05 Final line search alpha, max atom move = 1 2.21278e-05 Iterations, force evaluations = 803 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.925 | 14.925 | 14.925 | 0.0 | 90.35 Neigh | 0.71388 | 0.71388 | 0.71388 | 0.0 | 4.32 Comm | 0.22768 | 0.22768 | 0.22768 | 0.0 | 1.38 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0017207 | 0.0017207 | 0.0017207 | 0.0 | 0.01 Other | | 0.6497 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 137 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1801878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801878 -198.14738 -198.14738 15.34743 -4.3496335 -29.977653 80.369576 -198.14738 0 1801900 -198.14825 -198.14825 -3.6981677 -0.27677421 -12.151219 1.3334904 -198.14825 0 1802000 -198.14839 -198.14839 -0.7935141 -2.9301804 -0.29898456 0.8486227 -198.14839 0 1802100 -198.14842 -198.14842 -1.1413764 0.012336873 -3.245233 -0.1912331 -198.14842 0 1802200 -198.14842 -198.14842 -0.25626192 -0.16106546 -0.10960083 -0.49811946 -198.14842 0 1802300 -198.14842 -198.14842 0.36655251 0.35024835 1.0876519 -0.33824267 -198.14842 0 1802400 -198.14842 -198.14842 0.22788475 0.19230855 0.065874607 0.42547109 -198.14842 0 1802500 -198.14842 -198.14842 -0.00073713658 -0.0019685806 0.022730615 -0.022973444 -198.14842 0 1802600 -198.14842 -198.14842 2.7355344e-06 -9.0465259e-05 -9.9206616e-05 0.00019787848 -198.14842 0 1802700 -198.14842 -198.14842 1.7728516e-07 -6.7635116e-07 1.013144e-06 1.9506264e-07 -198.14842 0 1802800 -198.14842 -198.14842 4.3466935e-09 1.0221364e-08 2.2054006e-09 6.133157e-10 -198.14842 0 1802896 -198.14842 -198.14842 4.1280342e-09 4.1044808e-09 5.3819431e-09 2.8976786e-09 -198.14842 0 Loop time of 20.9081 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.147375336 -198.148420233 -198.148420233 Force two-norm initial, final = 0.355996 3.4847e-11 Force max component initial, final = 0.327485 2.19359e-11 Final line search alpha, max atom move = 1 2.19359e-11 Iterations, force evaluations = 1018 2035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.963 | 18.963 | 18.963 | 0.0 | 90.70 Neigh | 0.69397 | 0.69397 | 0.69397 | 0.0 | 3.32 Comm | 0.29964 | 0.29964 | 0.29964 | 0.0 | 1.43 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0021808 | 0.0021808 | 0.0021808 | 0.0 | 0.01 Other | | 0.9489 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 170 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 : 1802896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802896 -198.09045 -198.09045 19.35044 -20.575102 -25.101353 103.72777 -198.09045 0 1802900 -198.09151 -198.09151 -4.9829227 -18.483175 18.508302 -14.973895 -198.09151 0 1803000 -198.09206 -198.09206 -4.9618866 -1.4291493 -7.7922839 -5.6642266 -198.09206 0 1803100 -198.0921 -198.0921 0.25704609 -0.40994438 3.0424799 -1.8613973 -198.0921 0 1803200 -198.09212 -198.09212 -0.50558505 1.9505789 -0.71137574 -2.7559583 -198.09212 0 1803300 -198.09212 -198.09212 -0.10903355 -0.21473355 -0.099540233 -0.012826853 -198.09212 0 1803400 -198.09212 -198.09212 0.041854312 -0.045542481 -0.018055715 0.18916113 -198.09212 0 1803500 -198.09213 -198.09213 -0.068778196 -0.039989245 -0.033199201 -0.13314614 -198.09213 0 1803600 -198.09213 -198.09213 0.0017774674 0.0069791334 -0.036923531 0.0352768 -198.09213 0 1803700 -198.09213 -198.09213 1.5787594e-05 2.2613369e-05 1.3042491e-05 1.1706922e-05 -198.09213 0 1803800 -198.09213 -198.09213 -1.6757773e-08 4.4215192e-09 2.7048728e-08 -8.1743568e-08 -198.09213 0 1803802 -198.09213 -198.09213 1.4531134e-06 3.404359e-06 -1.2355614e-07 1.0785373e-06 -198.09213 0 Loop time of 19.1887 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.090449523 -198.092125476 -198.092125476 Force two-norm initial, final = 0.450785 1.458e-08 Force max component initial, final = 0.422724 1.38785e-08 Final line search alpha, max atom move = 1 1.38785e-08 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.727 | 16.727 | 16.727 | 0.0 | 87.17 Neigh | 1.3484 | 1.3484 | 1.3484 | 0.0 | 7.03 Comm | 0.43269 | 0.43269 | 0.43269 | 0.0 | 2.25 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.0019567 | 0.0019567 | 0.0019567 | 0.0 | 0.01 Other | | 0.6782 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 234 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1803802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803802 -198.02499 -198.02499 22.765221 -34.71595 -20.13352 123.14513 -198.02499 0 1803900 -198.02714 -198.02714 3.1604823 3.144564 2.8296826 3.5072004 -198.02714 0 1804000 -198.0272 -198.0272 0.0041479702 0.47634686 -4.5924223 4.1285194 -198.0272 0 1804100 -198.02722 -198.02722 -0.83897502 -2.0747334 1.9418366 -2.3840283 -198.02722 0 1804200 -198.02722 -198.02722 -0.20004595 -0.059146909 -0.05026646 -0.49072447 -198.02722 0 1804300 -198.02722 -198.02722 -0.25002668 -0.089413855 -0.090502869 -0.5701633 -198.02722 0 1804400 -198.02722 -198.02722 0.059028037 0.023497962 0.0027149058 0.15087124 -198.02722 0 1804500 -198.02723 -198.02723 0.11855669 0.037538132 0.064129053 0.25400289 -198.02723 0 1804600 -198.02723 -198.02723 0.094126063 0.1886861 0.19280494 -0.09911285 -198.02723 0 1804700 -198.02723 -198.02723 0.079149385 0.1902436 0.16137891 -0.11417436 -198.02723 0 1804800 -198.02723 -198.02723 0.053783263 0.13489022 0.15707036 -0.13061079 -198.02723 0 1804900 -198.02723 -198.02723 0.074708176 0.15007503 0.15265979 -0.078610293 -198.02723 0 1805000 -198.02723 -198.02723 -0.055925251 -0.044307233 -0.044073768 -0.079394751 -198.02723 0 1805100 -198.02723 -198.02723 -0.0076429676 -0.0057659206 -0.0040304398 -0.013132543 -198.02723 0 1805200 -198.02723 -198.02723 0.0041759703 -0.00029631298 0.0015475666 0.011276657 -198.02723 0 1805300 -198.02723 -198.02723 0.01283129 0.016644742 0.016754759 0.0050943677 -198.02723 0 1805301 -198.02723 -198.02723 -0.020420787 -0.015327138 -0.0152621 -0.030673124 -198.02723 0 Loop time of 30.8973 on 1 procs for 1499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.024989022 -198.027225444 -198.027225444 Force two-norm initial, final = 0.536864 0.000153337 Force max component initial, final = 0.501948 0.000124988 Final line search alpha, max atom move = 1 0.000124988 Iterations, force evaluations = 1499 2998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.796 | 27.796 | 27.796 | 0.0 | 89.96 Neigh | 1.2191 | 1.2191 | 1.2191 | 0.0 | 3.95 Comm | 0.53601 | 0.53601 | 0.53601 | 0.0 | 1.73 Output | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.00 Modify | 0.011417 | 0.011417 | 0.011417 | 0.0 | 0.04 Other | | 1.334 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 228 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1805301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1805301 -197.95518 -197.95518 24.023761 -46.054991 -14.789995 132.91627 -197.95518 0 1805400 -197.95769 -197.95769 -1.8814254 2.3613014 -1.7018548 -6.3037229 -197.95769 0 1805500 -197.95773 -197.95773 -0.030683378 -1.5678919 0.014217669 1.4616241 -197.95773 0 1805600 -197.95773 -197.95773 -0.22872692 -0.089329081 -0.4580762 -0.13877547 -197.95773 0 1805700 -197.95774 -197.95774 0.27327637 0.22012656 0.43284281 0.16685975 -197.95774 0 1805800 -197.95774 -197.95774 0.11602564 0.16520574 0.26580437 -0.082933208 -197.95774 0 1805900 -197.95774 -197.95774 0.038072209 0.18737857 -0.011168846 -0.061993096 -197.95774 0 1806000 -197.95774 -197.95774 0.045353618 0.10925032 0.12167429 -0.09486375 -197.95774 0 1806100 -197.95774 -197.95774 -0.065768088 -0.049602602 -0.043667618 -0.10403404 -197.95774 0 1806200 -197.95774 -197.95774 -0.0071677787 -0.0036493755 -0.0036031737 -0.014250787 -197.95774 0 1806300 -197.95774 -197.95774 0.0075466306 0.0015003632 0.0018396515 0.019299877 -197.95774 0 1806400 -197.95774 -197.95774 -0.0021682749 -0.0021552503 -0.0018832465 -0.002466328 -197.95774 0 1806500 -197.95774 -197.95774 -0.0035493659 -0.0049538539 -0.0055915209 -0.00010272299 -197.95774 0 1806600 -197.95774 -197.95774 0.00057850576 0.0035323304 0.0042340449 -0.0060308581 -197.95774 0 1806700 -197.95774 -197.95774 -3.2678146e-05 5.4661051e-06 -8.9400417e-05 -1.4100125e-05 -197.95774 0 1806745 -197.95774 -197.95774 -0.00019172477 -4.0952666e-05 -1.3285089e-05 -0.00052093656 -197.95774 0 Loop time of 29.2683 on 1 procs for 1444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.955176235 -197.957736306 -197.957736306 Force two-norm initial, final = 0.586064 3.19896e-06 Force max component initial, final = 0.541817 2.12302e-06 Final line search alpha, max atom move = 1 2.12302e-06 Iterations, force evaluations = 1444 2884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.743 | 26.743 | 26.743 | 0.0 | 91.37 Neigh | 0.9165 | 0.9165 | 0.9165 | 0.0 | 3.13 Comm | 0.42934 | 0.42934 | 0.42934 | 0.0 | 1.47 Output | 0.00063872 | 0.00063872 | 0.00063872 | 0.0 | 0.00 Modify | 0.031588 | 0.031588 | 0.031588 | 0.0 | 0.11 Other | | 1.148 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 138 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 : 1806745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806745 -197.88496 -197.88496 24.419073 -51.649038 -11.149764 136.05602 -197.88496 0 1806800 -197.88732 -197.88732 5.4713711 5.8171596 8.6834637 1.9134899 -197.88732 0 1806900 -197.88752 -197.88752 1.8036396 5.4476121 3.614138 -3.6508312 -197.88752 0 1807000 -197.88756 -197.88756 0.11352334 -0.0094172237 0.086581926 0.26340531 -197.88756 0 1807100 -197.88756 -197.88756 -0.38315222 -0.21081128 -0.19692314 -0.74172224 -197.88756 0 1807200 -197.88756 -197.88756 -0.097539018 -0.043601882 -0.059240276 -0.1897749 -197.88756 0 1807300 -197.88756 -197.88756 -0.19219758 -0.12283432 -0.12417667 -0.32958176 -197.88756 0 1807400 -197.88756 -197.88756 -0.23934377 -0.084614452 -0.064044879 -0.56937198 -197.88756 0 1807500 -197.88756 -197.88756 0.029635707 0.095459828 0.066804833 -0.073357538 -197.88756 0 1807600 -197.88756 -197.88756 -0.019229591 -0.0061981984 -0.016287049 -0.035203526 -197.88756 0 1807700 -197.88756 -197.88756 0.028797049 0.030373753 0.03348671 0.022530683 -197.88756 0 1807800 -197.88756 -197.88756 -0.003677902 0.016665748 -0.0044797178 -0.023219737 -197.88756 0 1807900 -197.88756 -197.88756 -0.0031115551 -0.0041111312 -0.0035686725 -0.0016548616 -197.88756 0 1807909 -197.88756 -197.88756 -0.00075294968 0.0013714283 -0.0015779542 -0.0020523231 -197.88756 0 Loop time of 24.3658 on 1 procs for 1164 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.884963336 -197.887560158 -197.887560158 Force two-norm initial, final = 0.604615 1.63098e-05 Force max component initial, final = 0.554742 8.36603e-06 Final line search alpha, max atom move = 1 8.36603e-06 Iterations, force evaluations = 1164 2327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.622 | 21.622 | 21.622 | 0.0 | 88.74 Neigh | 1.323 | 1.323 | 1.323 | 0.0 | 5.43 Comm | 0.45159 | 0.45159 | 0.45159 | 0.0 | 1.85 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.010696 | 0.010696 | 0.010696 | 0.0 | 0.04 Other | | 0.9585 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 239 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1807909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807909 -197.81754 -197.81754 21.915577 -56.434194 -9.0440927 131.22502 -197.81754 0 1808000 -197.81982 -197.81982 -2.1822313 3.2583148 -6.175554 -3.6294546 -197.81982 0 1808100 -197.8199 -197.8199 2.0389632 2.5868106 -0.35699169 3.8870707 -197.8199 0 1808200 -197.81993 -197.81993 -0.51461079 -0.78496187 -0.79402792 0.035157426 -197.81993 0 1808300 -197.81993 -197.81993 -0.27754976 -0.4725172 -0.33331773 -0.026814358 -197.81993 0 1808400 -197.81993 -197.81993 -0.14033907 -0.24759929 -0.2214912 0.048073266 -197.81993 0 1808500 -197.81993 -197.81993 -0.11898783 -0.22331521 -0.24770728 0.11405901 -197.81993 0 1808600 -197.81993 -197.81993 -0.094620303 -0.19590635 -0.19074904 0.10279448 -197.81993 0 1808700 -197.81993 -197.81993 -0.0056012186 0.0015358294 -0.0032497685 -0.015089717 -197.81993 0 1808800 -197.81993 -197.81993 -0.00032533246 -0.0015991025 -0.021982276 0.022605381 -197.81993 0 1808900 -197.81993 -197.81993 0.0053293347 0.0085481693 0.0034126996 0.0040271351 -197.81993 0 1809000 -197.81993 -197.81993 0.0011289139 -0.00047076175 0.00035909556 0.003498408 -197.81993 0 1809100 -197.81993 -197.81993 0.00073260187 0.0068018615 -0.00089585228 -0.0037082036 -197.81993 0 1809200 -197.81993 -197.81993 -0.0015327757 -0.0024286597 -0.0020559826 -0.00011368474 -197.81993 0 1809300 -197.81993 -197.81993 0.0006223599 0.00058589284 0.0011300228 0.00015116409 -197.81993 0 1809400 -197.81993 -197.81993 1.2829044e-06 1.3772355e-06 3.5164487e-06 -1.0449711e-06 -197.81993 0 1809500 -197.81993 -197.81993 5.8044613e-08 -9.5376159e-08 3.3691667e-07 -6.7406668e-08 -197.81993 0 1809576 -197.81993 -197.81993 4.7999635e-10 1.43827e-09 7.2025268e-10 -7.1853369e-10 -197.81993 0 Loop time of 34.7564 on 1 procs for 1667 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.817544083 -197.81993086 -197.81993086 Force two-norm initial, final = 0.592743 1.05348e-11 Force max component initial, final = 0.535167 5.86861e-12 Final line search alpha, max atom move = 1 5.86861e-12 Iterations, force evaluations = 1667 3334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.14 | 31.14 | 31.14 | 0.0 | 89.60 Neigh | 1.6016 | 1.6016 | 1.6016 | 0.0 | 4.61 Comm | 0.47149 | 0.47149 | 0.47149 | 0.0 | 1.36 Output | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.00 Modify | 0.0035386 | 0.0035386 | 0.0035386 | 0.0 | 0.01 Other | | 1.539 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 312 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809576 -197.7556 -197.7556 21.205531 -53.199034 -5.3406174 122.15625 -197.7556 0 1809600 -197.75731 -197.75731 -6.431053 -6.9309315 -18.093612 5.7313845 -197.75731 0 1809700 -197.75756 -197.75756 -5.3759591 -8.7517211 -8.2074579 0.83130156 -197.75756 0 1809800 -197.75761 -197.75761 0.0066626153 1.7286654 2.7478432 -4.4565208 -197.75761 0 1809900 -197.75762 -197.75762 0.23181388 0.10851322 -0.13544026 0.7223687 -197.75762 0 1810000 -197.75762 -197.75762 -0.16380747 -0.07718638 -0.076861227 -0.33737479 -197.75762 0 1810100 -197.75762 -197.75762 -0.18994457 -0.096374568 -0.10617551 -0.36728364 -197.75762 0 1810200 -197.75762 -197.75762 -0.14610255 -0.077212568 -0.080904663 -0.28019042 -197.75762 0 1810300 -197.75762 -197.75762 0.086011867 0.072208675 0.074019922 0.111807 -197.75762 0 1810400 -197.75762 -197.75762 0.0076276711 0.016286542 0.023556787 -0.016960315 -197.75762 0 1810500 -197.75762 -197.75762 -0.018561758 -0.030606274 -0.012348638 -0.012730363 -197.75762 0 1810600 -197.75762 -197.75762 0.0049858526 0.024871476 0.008688114 -0.018602032 -197.75762 0 1810700 -197.75762 -197.75762 -0.016943745 -0.019574159 -0.026872189 -0.0043848855 -197.75762 0 1810800 -197.75762 -197.75762 -0.00069395165 -0.00098101881 -7.0560608e-05 -0.0010302755 -197.75762 0 1810861 -197.75762 -197.75762 0.000136495 0.00019453937 0.00024850983 -3.3564209e-05 -197.75762 0 Loop time of 26.487 on 1 procs for 1285 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.755601731 -197.757619321 -197.757619321 Force two-norm initial, final = 0.552193 3.39451e-06 Force max component initial, final = 0.498299 1.01386e-06 Final line search alpha, max atom move = 1 1.01386e-06 Iterations, force evaluations = 1285 2569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.189 | 24.189 | 24.189 | 0.0 | 91.33 Neigh | 0.92022 | 0.92022 | 0.92022 | 0.0 | 3.47 Comm | 0.44415 | 0.44415 | 0.44415 | 0.0 | 1.68 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.0026748 | 0.0026748 | 0.0026748 | 0.0 | 0.01 Other | | 0.9299 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 198 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810861 -197.78219 -197.78219 -8.9631663 1.7307172 19.447316 -48.067532 -197.78219 0 1810900 -197.78246 -197.78246 -2.2036975 1.7379668 -0.18247473 -8.1665845 -197.78246 0 1811000 -197.7825 -197.7825 0.90332116 0.54019493 0.83389305 1.3358755 -197.7825 0 1811100 -197.7825 -197.7825 0.044325048 -0.33567727 -0.178637 0.64728942 -197.7825 0 1811200 -197.7825 -197.7825 -0.074815161 -0.13036022 -0.12057313 0.026487872 -197.7825 0 1811300 -197.7825 -197.7825 0.033516983 0.051433822 0.03934232 0.0097748062 -197.7825 0 1811400 -197.7825 -197.7825 -0.043381962 -0.0069789246 0.0098181659 -0.13298513 -197.7825 0 1811500 -197.7825 -197.7825 -0.018832302 -0.0092349966 -0.020962192 -0.026299718 -197.7825 0 1811600 -197.7825 -197.7825 0.0057186552 0.01219946 0.01223226 -0.0072757549 -197.7825 0 1811700 -197.7825 -197.7825 2.56171e-05 -0.00017450943 -0.00014634564 0.00039770637 -197.7825 0 1811800 -197.7825 -197.7825 -0.0012177487 -0.0014441558 -0.0012830609 -0.00092602925 -197.7825 0 1811900 -197.7825 -197.7825 0.00024533576 0.00055802816 0.00041790854 -0.00023992941 -197.7825 0 1812000 -197.7825 -197.7825 -4.4478602e-07 -4.3297255e-07 -4.5273815e-07 -4.4864736e-07 -197.7825 0 1812100 -197.7825 -197.7825 1.6978974e-09 1.4760093e-08 -6.2784385e-09 -3.3879619e-09 -197.7825 0 1812169 -197.7825 -197.7825 4.7539942e-09 -3.3360626e-10 7.3871406e-09 7.2084484e-09 -197.7825 0 Loop time of 26.5166 on 1 procs for 1308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.782186115 -197.782502616 -197.782502616 Force two-norm initial, final = 0.214816 4.23745e-11 Force max component initial, final = 0.196122 3.01351e-11 Final line search alpha, max atom move = 1 3.01351e-11 Iterations, force evaluations = 1308 2615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.424 | 24.424 | 24.424 | 0.0 | 92.11 Neigh | 0.69916 | 0.69916 | 0.69916 | 0.0 | 2.64 Comm | 0.28414 | 0.28414 | 0.28414 | 0.0 | 1.07 Output | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.00 Modify | 0.018907 | 0.018907 | 0.018907 | 0.0 | 0.07 Other | | 1.09 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 136 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 : 1812169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812169 -197.72745 -197.72745 18.889928 -47.988024 -1.5705558 106.22836 -197.72745 0 1812200 -197.7288 -197.7288 2.5955016 1.9518129 -4.6343001 10.468992 -197.7288 0 1812300 -197.72893 -197.72893 3.4536549 7.0790759 5.782389 -2.5005002 -197.72893 0 1812400 -197.72894 -197.72894 0.40921932 0.087568909 0.27487079 0.86521826 -197.72894 0 1812500 -197.72895 -197.72895 -0.093366952 -0.35630222 -0.58958204 0.66578341 -197.72895 0 1812600 -197.72895 -197.72895 0.14555686 0.17716694 0.20312236 0.056381274 -197.72895 0 1812700 -197.72895 -197.72895 -0.19715232 -0.38358936 -0.33600469 0.12813707 -197.72895 0 1812800 -197.72895 -197.72895 -0.0040647679 -0.0033488225 -0.0053223876 -0.0035230935 -197.72895 0 1812899 -197.72895 -197.72895 0.0041878141 0.0034947539 0.0062797412 0.002788947 -197.72895 0 Loop time of 15.701 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.727451368 -197.72894898 -197.72894898 Force two-norm initial, final = 0.482562 3.45645e-05 Force max component initial, final = 0.433384 2.56229e-05 Final line search alpha, max atom move = 1 2.56229e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.484 | 13.484 | 13.484 | 0.0 | 85.88 Neigh | 1.2779 | 1.2779 | 1.2779 | 0.0 | 8.14 Comm | 0.31554 | 0.31554 | 0.31554 | 0.0 | 2.01 Output | 0.0084622 | 0.0084622 | 0.0084622 | 0.0 | 0.05 Modify | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 0.01 Other | | 0.6141 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 208 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 : 1812899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812899 -197.6832 -197.6832 14.569809 -43.275974 -0.85385581 87.839258 -197.6832 0 1812900 -197.68329 -197.68329 -5.7039394 -10.297129 0.92289367 -7.7375829 -197.68329 0 1813000 -197.6842 -197.6842 -2.2462954 -1.9801457 1.2550601 -6.0138006 -197.6842 0 1813100 -197.68422 -197.68422 -1.1087005 -2.1269203 -2.0085191 0.80933796 -197.68422 0 1813200 -197.68423 -197.68423 1.8951756 1.1846453 1.5953544 2.9055272 -197.68423 0 1813300 -197.68423 -197.68423 -0.14500556 -0.16981601 -0.17091101 -0.094289653 -197.68423 0 1813400 -197.68423 -197.68423 0.042247742 0.070575382 0.060398461 -0.0042306184 -197.68423 0 1813500 -197.68423 -197.68423 0.078346538 0.14704972 0.14037714 -0.052387249 -197.68423 0 1813600 -197.68423 -197.68423 0.057416786 0.11941169 0.11910874 -0.06627007 -197.68423 0 1813700 -197.68423 -197.68423 0.00086866503 0.0042850687 0.00088744557 -0.0025665192 -197.68423 0 1813800 -197.68423 -197.68423 0.00024773736 -0.00075898933 0.00058110062 0.0009211008 -197.68423 0 1813882 -197.68423 -197.68423 9.3857959e-06 8.7917628e-06 1.1413098e-05 7.9525269e-06 -197.68423 0 Loop time of 21.4892 on 1 procs for 983 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.683200528 -197.684232051 -197.684232051 Force two-norm initial, final = 0.405316 9.9338e-08 Force max component initial, final = 0.358434 4.65763e-08 Final line search alpha, max atom move = 1 4.65763e-08 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.794 | 18.794 | 18.794 | 0.0 | 87.46 Neigh | 1.6662 | 1.6662 | 1.6662 | 0.0 | 7.75 Comm | 0.31014 | 0.31014 | 0.31014 | 0.0 | 1.44 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.01435 | 0.01435 | 0.01435 | 0.0 | 0.07 Other | | 0.7042 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 336 Dangerous builds = 255 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813882 -197.64911 -197.64911 12.722917 -30.939336 -0.39669936 69.504787 -197.64911 0 1813900 -197.64962 -197.64962 -0.033870571 -6.3519857 0.698106 5.552268 -197.64962 0 1814000 -197.64972 -197.64972 -1.5650827 -2.1070155 -1.3073447 -1.2808879 -197.64972 0 1814100 -197.64973 -197.64973 -0.26782625 -0.54163913 -0.60815786 0.34631826 -197.64973 0 1814200 -197.64974 -197.64974 -0.060511435 -0.030712997 -0.032330514 -0.11849079 -197.64974 0 1814300 -197.64974 -197.64974 -0.052317388 -0.034267797 -0.038114056 -0.08457031 -197.64974 0 1814400 -197.64974 -197.64974 0.0241726 -0.01503921 -0.012338204 0.099895213 -197.64974 0 1814500 -197.64974 -197.64974 -0.025870823 -0.043020925 -0.041579129 0.0069875848 -197.64974 0 1814600 -197.64974 -197.64974 -0.0073243318 -0.0041026309 -0.0010027319 -0.016867633 -197.64974 0 1814700 -197.64974 -197.64974 0.029897533 0.026988205 0.023431809 0.039272585 -197.64974 0 1814800 -197.64974 -197.64974 -2.0167443e-05 -0.0023895487 0.0016581964 0.00067084993 -197.64974 0 1814867 -197.64974 -197.64974 0.00084396792 0.00092370522 0.0015997492 8.4493338e-06 -197.64974 0 Loop time of 20.7775 on 1 procs for 985 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.649114665 -197.649737448 -197.649737448 Force two-norm initial, final = 0.314931 7.55149e-06 Force max component initial, final = 0.283666 6.52953e-06 Final line search alpha, max atom move = 1 6.52953e-06 Iterations, force evaluations = 985 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.198 | 18.198 | 18.198 | 0.0 | 87.58 Neigh | 1.2324 | 1.2324 | 1.2324 | 0.0 | 5.93 Comm | 0.47994 | 0.47994 | 0.47994 | 0.0 | 2.31 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.0021393 | 0.0021393 | 0.0021393 | 0.0 | 0.01 Other | | 0.8649 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 241 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814867 -197.62608 -197.62608 7.9958079 -21.282545 -1.5757056 46.845675 -197.62608 0 1814900 -197.62634 -197.62634 -1.2418077 -0.96740849 -1.821588 -0.93642673 -197.62634 0 1815000 -197.62636 -197.62636 0.19717887 0.15131327 0.19236574 0.24785761 -197.62636 0 1815100 -197.62636 -197.62636 0.018477868 0.061398773 -0.08367107 0.0777059 -197.62636 0 1815200 -197.62636 -197.62636 0.10559385 0.054267424 0.096526957 0.16598718 -197.62636 0 1815300 -197.62636 -197.62636 0.0017602363 0.0041413053 0.00027353439 0.0008658692 -197.62636 0 1815400 -197.62636 -197.62636 0.0039648271 0.002829701 0.010824258 -0.0017594779 -197.62636 0 1815403 -197.62636 -197.62636 -0.00025252513 -0.00094341857 0.0019208525 -0.0017350093 -197.62636 0 Loop time of 10.9919 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 = -197.626076156 -197.626362992 -197.626362992 Force two-norm initial, final = 0.213125 1.34845e-05 Force max component initial, final = 0.191215 7.84103e-06 Final line search alpha, max atom move = 1 7.84103e-06 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.005 | 10.005 | 10.005 | 0.0 | 91.02 Neigh | 0.34002 | 0.34002 | 0.34002 | 0.0 | 3.09 Comm | 0.16888 | 0.16888 | 0.16888 | 0.0 | 1.54 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0011468 | 0.0011468 | 0.0011468 | 0.0 | 0.01 Other | | 0.4764 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 70 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1815403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815403 -197.61463 -197.61463 4.8068374 -10.587536 1.146006 23.862042 -197.61463 0 1815500 -197.61471 -197.61471 0.25721879 0.26382571 0.35668381 0.15114684 -197.61471 0 1815600 -197.61471 -197.61471 0.053301752 0.10603447 0.021779177 0.032091606 -197.61471 0 1815700 -197.61471 -197.61471 -0.048088302 0.017238371 -0.046283544 -0.11521973 -197.61471 0 1815800 -197.61471 -197.61471 0.029104173 0.036368779 0.03983671 0.01110703 -197.61471 0 1815900 -197.61471 -197.61471 -0.0015799803 -0.0029465306 -0.0081940509 0.0064006407 -197.61471 0 1816000 -197.61471 -197.61471 -1.7854546e-06 -3.0109303e-06 -4.577576e-07 -1.8876759e-06 -197.61471 0 1816030 -197.61471 -197.61471 -8.8415413e-09 -1.0068027e-08 -2.3067371e-08 6.6107746e-09 -197.61471 0 Loop time of 12.7811 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.614632772 -197.614710624 -197.614710624 Force two-norm initial, final = 0.108259 6.08957e-10 Force max component initial, final = 0.097409 1.233e-10 Final line search alpha, max atom move = 0.5 6.16499e-11 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.782 | 11.782 | 11.782 | 0.0 | 92.18 Neigh | 0.25218 | 0.25218 | 0.25218 | 0.0 | 1.97 Comm | 0.16657 | 0.16657 | 0.16657 | 0.0 | 1.30 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.01 Other | | 0.5789 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 60 Dangerous builds = 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 : 1816030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816030 -197.61496 -197.61496 -0.16436753 -0.25529527 0.43193029 -0.66973761 -197.61496 0 1816100 -197.61497 -197.61497 0.051835618 0.16006722 0.038226614 -0.042786983 -197.61497 0 1816200 -197.61497 -197.61497 -0.06365045 -0.029044171 -0.10476159 -0.057145592 -197.61497 0 1816300 -197.61497 -197.61497 0.057968299 0.17834311 -0.04272104 0.038282825 -197.61497 0 1816400 -197.61497 -197.61497 0.010883897 0.0066895352 0.0049113644 0.021050792 -197.61497 0 1816500 -197.61497 -197.61497 4.1784825e-05 -0.0017071038 -0.0034685982 0.0053010565 -197.61497 0 1816525 -197.61497 -197.61497 0.0021337743 -0.0059232641 0.0070062618 0.0053183254 -197.61497 0 Loop time of 9.86233 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.614964254 -197.614970608 -197.614970608 Force two-norm initial, final = 0.00613626 4.59588e-05 Force max component initial, final = 0.00273413 2.86021e-05 Final line search alpha, max atom move = 1 2.86021e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4968 | 9.4968 | 9.4968 | 0.0 | 96.29 Neigh | 0.013765 | 0.013765 | 0.013765 | 0.0 | 0.14 Comm | 0.12736 | 0.12736 | 0.12736 | 0.0 | 1.29 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.01 Other | | 0.2232 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816525 -197.62703 -197.62703 -4.8087885 10.472321 -0.72353775 -24.175149 -197.62703 0 1816600 -197.6271 -197.6271 0.34202761 0.075507248 0.15646122 0.79411437 -197.6271 0 1816700 -197.62711 -197.62711 0.057560372 -0.20342247 -0.099922882 0.47602647 -197.62711 0 1816800 -197.62711 -197.62711 0.027547037 0.1817758 0.21174433 -0.31087902 -197.62711 0 1816900 -197.62711 -197.62711 0.010946296 0.033350419 0.0086731793 -0.0091847103 -197.62711 0 1817000 -197.62711 -197.62711 0.018725875 0.024313064 0.0058424372 0.026022124 -197.62711 0 1817100 -197.62711 -197.62711 -0.017818911 -0.016000789 -0.010861785 -0.026594159 -197.62711 0 1817200 -197.62711 -197.62711 0.00019771201 0.0011198937 -0.0011615618 0.00063480416 -197.62711 0 1817300 -197.62711 -197.62711 8.0808759e-05 -0.00076750372 -0.00057169703 0.001581627 -197.62711 0 1817318 -197.62711 -197.62711 -0.00019867593 -0.0002842338 -0.00010733227 -0.00020446173 -197.62711 0 Loop time of 16.0774 on 1 procs for 793 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.627029009 -197.627109327 -197.627109327 Force two-norm initial, final = 0.109174 6.65403e-06 Force max component initial, final = 0.0986922 1.41286e-06 Final line search alpha, max atom move = 0.5 7.06432e-07 Iterations, force evaluations = 793 1585 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.872 | 14.872 | 14.872 | 0.0 | 92.50 Neigh | 0.46295 | 0.46295 | 0.46295 | 0.0 | 2.88 Comm | 0.21597 | 0.21597 | 0.21597 | 0.0 | 1.34 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.0016787 | 0.0016787 | 0.0016787 | 0.0 | 0.01 Other | | 0.5248 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 1817318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817318 -197.65048 -197.65048 -8.7204653 20.088101 1.1288297 -47.378326 -197.65048 0 1817400 -197.65076 -197.65076 0.52304408 -0.36677933 3.6173616 -1.68145 -197.65076 0 1817500 -197.65077 -197.65077 -0.35045119 -0.93665626 0.14876511 -0.26346243 -197.65077 0 1817600 -197.65077 -197.65077 -0.056541409 -0.055251371 -0.063305553 -0.051067304 -197.65077 0 1817700 -197.65077 -197.65077 0.14864223 0.061113681 0.21207702 0.17273598 -197.65077 0 1817800 -197.65077 -197.65077 0.0058594904 0.024447481 0.049943127 -0.056812137 -197.65077 0 1817849 -197.65077 -197.65077 -0.0054489197 -0.01177383 -0.0077298143 0.0031568852 -197.65077 0 Loop time of 11.1605 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 = -197.650479077 -197.650770289 -197.650770289 Force two-norm initial, final = 0.213045 5.9705e-05 Force max component initial, final = 0.193405 4.80538e-05 Final line search alpha, max atom move = 1 4.80538e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.046 | 10.046 | 10.046 | 0.0 | 90.02 Neigh | 0.49741 | 0.49741 | 0.49741 | 0.0 | 4.46 Comm | 0.18432 | 0.18432 | 0.18432 | 0.0 | 1.65 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0010917 | 0.0010917 | 0.0010917 | 0.0 | 0.01 Other | | 0.4313 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 108 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 : 1817849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1817849 -197.68485 -197.68485 -11.418115 31.361151 0.62341117 -66.238908 -197.68485 0 1817900 -197.6854 -197.6854 0.22339535 4.6128889 1.7057054 -5.6484082 -197.6854 0 1818000 -197.68544 -197.68544 -1.5731477 -2.0537337 -0.61921435 -2.046495 -197.68544 0 1818100 -197.68546 -197.68546 0.22083908 -0.37884946 0.42893252 0.61243418 -197.68546 0 1818200 -197.68546 -197.68546 -0.026431398 -0.014431715 -0.022831083 -0.042031395 -197.68546 0 1818300 -197.68546 -197.68546 0.12265592 0.13128028 0.14784644 0.088841026 -197.68546 0 1818400 -197.68546 -197.68546 -0.070811756 -0.019201575 -0.05499395 -0.13823974 -197.68546 0 1818500 -197.68546 -197.68546 0.04227136 0.043413303 0.05346758 0.029933197 -197.68546 0 1818600 -197.68546 -197.68546 -0.0068451135 -0.005182621 -0.0024044499 -0.01294827 -197.68546 0 1818700 -197.68546 -197.68546 -0.0068963263 0.0011714368 -0.00054129625 -0.021319119 -197.68546 0 1818800 -197.68546 -197.68546 -0.007306327 0.0010407383 -0.0021475648 -0.020812154 -197.68546 0 1818900 -197.68546 -197.68546 -0.0086959494 -0.00082566702 -0.0011792959 -0.024082885 -197.68546 0 1818996 -197.68546 -197.68546 0.0012705411 0.0056971725 -0.0013040949 -0.00058145429 -197.68546 0 Loop time of 23.8694 on 1 procs for 1147 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.684854169 -197.685457657 -197.685457657 Force two-norm initial, final = 0.303448 2.58863e-05 Force max component initial, final = 0.27037 2.32482e-05 Final line search alpha, max atom move = 1 2.32482e-05 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.451 | 21.451 | 21.451 | 0.0 | 89.87 Neigh | 1.0554 | 1.0554 | 1.0554 | 0.0 | 4.42 Comm | 0.35821 | 0.35821 | 0.35821 | 0.0 | 1.50 Output | 0.012748 | 0.012748 | 0.012748 | 0.0 | 0.05 Modify | 0.0024352 | 0.0024352 | 0.0024352 | 0.0 | 0.01 Other | | 0.9895 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 219 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818996 -197.72919 -197.72919 -14.921433 39.83174 1.052594 -85.648634 -197.72919 0 1819000 -197.72965 -197.72965 78.350467 63.533612 91.965001 79.552787 -197.72965 0 1819100 -197.73018 -197.73018 0.22559455 0.075815797 0.32664606 0.2743218 -197.73018 0 1819200 -197.7302 -197.7302 1.4057745 0.46809829 0.93710153 2.8121237 -197.7302 0 1819300 -197.73021 -197.73021 -0.096903013 -0.11941835 -0.22037171 0.04908102 -197.73021 0 1819400 -197.73021 -197.73021 0.073176674 -0.012216439 0.0039841815 0.22776228 -197.73021 0 1819500 -197.73021 -197.73021 -0.057389114 -0.087318466 -0.080232217 -0.0046166585 -197.73021 0 1819600 -197.73021 -197.73021 0.04595332 0.008041656 0.031975997 0.097842306 -197.73021 0 1819700 -197.73021 -197.73021 0.0025356806 0.003805776 0.0034184727 0.00038279302 -197.73021 0 1819800 -197.73021 -197.73021 -0.024906398 -0.070930532 -0.014540024 0.010751361 -197.73021 0 1819900 -197.73021 -197.73021 0.0090747492 0.010500122 0.021839103 -0.0051149784 -197.73021 0 1820000 -197.73021 -197.73021 0.0087581018 0.012189567 0.0099971288 0.0040876093 -197.73021 0 1820100 -197.73021 -197.73021 0.0013477313 0.0016073377 0.00089310806 0.001542748 -197.73021 0 1820130 -197.73021 -197.73021 0.0021743687 0.00063856275 -0.00086719454 0.006751738 -197.73021 0 Loop time of 23.7067 on 1 procs for 1134 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.729193759 -197.730208921 -197.730208921 Force two-norm initial, final = 0.391015 3.52336e-05 Force max component initial, final = 0.34955 2.75584e-05 Final line search alpha, max atom move = 1 2.75584e-05 Iterations, force evaluations = 1134 2267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.207 | 21.207 | 21.207 | 0.0 | 89.45 Neigh | 1.306 | 1.306 | 1.306 | 0.0 | 5.51 Comm | 0.3098 | 0.3098 | 0.3098 | 0.0 | 1.31 Output | 0.012716 | 0.012716 | 0.012716 | 0.0 | 0.05 Modify | 0.0024216 | 0.0024216 | 0.0024216 | 0.0 | 0.01 Other | | 0.8692 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 231 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820130 -197.78235 -197.78235 -16.965599 45.821984 2.8807308 -99.599512 -197.78235 0 1820200 -197.78373 -197.78373 3.471477 4.0725908 9.9207135 -3.5788732 -197.78373 0 1820300 -197.78377 -197.78377 0.68230578 2.9345607 0.80371278 -1.6913562 -197.78377 0 1820400 -197.78377 -197.78377 0.16514411 0.039135179 -0.096503902 0.55280106 -197.78377 0 1820500 -197.78377 -197.78377 -0.092295403 -0.095474086 -0.13708854 -0.044323581 -197.78377 0 1820600 -197.78377 -197.78377 -0.02000456 -0.040979061 -0.039571041 0.02053642 -197.78377 0 1820700 -197.78377 -197.78377 0.028333747 0.032452933 0.18303971 -0.13049141 -197.78377 0 1820800 -197.78377 -197.78377 -0.0011988968 -0.00061366658 -0.00089043675 -0.0020925871 -197.78377 0 1820900 -197.78377 -197.78377 4.9937554e-05 -0.00084191749 0.0010205996 -2.8869465e-05 -197.78377 0 1821000 -197.78377 -197.78377 -9.3422801e-05 -5.0452609e-05 0.00047574352 -0.00070555931 -197.78377 0 1821100 -197.78377 -197.78377 0.00014521009 0.00030715873 7.8651419e-05 4.9820112e-05 -197.78377 0 1821200 -197.78377 -197.78377 -1.0940378e-06 5.5811386e-05 -3.8928311e-05 -2.0165188e-05 -197.78377 0 1821300 -197.78377 -197.78377 -1.6849351e-09 -1.4388391e-08 9.0155964e-09 3.1798897e-10 -197.78377 0 1821400 -197.78377 -197.78377 -3.5451987e-08 -6.4705236e-08 -7.2294226e-09 -3.4421302e-08 -197.78377 0 1821500 -197.78377 -197.78377 7.4460451e-10 4.362836e-10 8.4646125e-10 9.5106867e-10 -197.78377 0 1821600 -197.78377 -197.78377 -3.4315276e-10 -4.7611122e-10 -1.9239116e-10 -3.609559e-10 -197.78377 0 1821677 -197.78377 -197.78377 -4.5729576e-10 -1.2437672e-09 -8.3303783e-10 7.0491772e-10 -197.78377 0 Loop time of 31.5105 on 1 procs for 1547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.78234527 -197.783773723 -197.783773723 Force two-norm initial, final = 0.454177 6.87321e-12 Force max component initial, final = 0.406419 5.07313e-12 Final line search alpha, max atom move = 1 5.07313e-12 Iterations, force evaluations = 1547 3093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.019 | 29.019 | 29.019 | 0.0 | 92.09 Neigh | 0.7773 | 0.7773 | 0.7773 | 0.0 | 2.47 Comm | 0.49184 | 0.49184 | 0.49184 | 0.0 | 1.56 Output | 0.00069976 | 0.00069976 | 0.00069976 | 0.0 | 0.00 Modify | 0.023642 | 0.023642 | 0.023642 | 0.0 | 0.08 Other | | 1.198 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821677 -197.84254 -197.84254 -19.615178 50.154787 3.8904548 -112.89078 -197.84254 0 1821700 -197.84409 -197.84409 -4.0839282 -7.1995683 -2.398966 -2.6532504 -197.84409 0 1821800 -197.84431 -197.84431 -3.8366911 -3.0619117 -4.6710167 -3.7771449 -197.84431 0 1821900 -197.84438 -197.84438 0.9836724 0.90831947 1.7007634 0.34193431 -197.84438 0 1822000 -197.84438 -197.84438 0.99695139 0.69089422 1.1541048 1.1458551 -197.84438 0 1822100 -197.84438 -197.84438 -0.013695871 0.034737005 0.042517733 -0.11834235 -197.84438 0 1822200 -197.84438 -197.84438 0.084137524 0.10630732 0.096760226 0.049345022 -197.84438 0 1822300 -197.84438 -197.84438 0.072904472 0.16644171 0.16107632 -0.10880462 -197.84438 0 1822400 -197.84438 -197.84438 -0.091254073 -0.13249694 -0.038237133 -0.10302815 -197.84438 0 1822500 -197.84438 -197.84438 -0.048432254 -0.072728266 -0.062733034 -0.0098354607 -197.84438 0 1822600 -197.84438 -197.84438 -0.36908329 -0.14753696 -0.15419857 -0.80551435 -197.84438 0 1822700 -197.84438 -197.84438 0.00056227799 0.0069850922 -0.030022696 0.024724438 -197.84438 0 1822800 -197.84438 -197.84438 -0.031426381 -0.011526435 -0.028578451 -0.054174255 -197.84438 0 1822900 -197.84438 -197.84438 -0.0073252478 -0.017222791 -0.016095574 0.011342621 -197.84438 0 1823000 -197.84438 -197.84438 -0.0010997408 -5.7170014e-05 -0.0011168032 -0.0021252492 -197.84438 0 1823100 -197.84438 -197.84438 3.7738216e-06 5.3096363e-06 6.5581918e-06 -5.4636323e-07 -197.84438 0 1823126 -197.84438 -197.84438 -3.7197432e-09 -2.8437219e-06 2.7177993e-06 1.1476333e-07 -197.84438 0 Loop time of 30.345 on 1 procs for 1449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.842539866 -197.844384539 -197.844384539 Force two-norm initial, final = 0.51169 6.56302e-08 Force max component initial, final = 0.460564 1.15962e-08 Final line search alpha, max atom move = 0.5 5.79808e-09 Iterations, force evaluations = 1449 2898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.187 | 27.187 | 27.187 | 0.0 | 89.59 Neigh | 1.4502 | 1.4502 | 1.4502 | 0.0 | 4.78 Comm | 0.41816 | 0.41816 | 0.41816 | 0.0 | 1.38 Output | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.00 Modify | 0.015312 | 0.015312 | 0.015312 | 0.0 | 0.05 Other | | 1.274 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 304 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823126 -197.90755 -197.90755 -19.676996 52.45676 6.3010434 -117.78879 -197.90755 0 1823200 -197.90955 -197.90955 4.1357546 5.2848177 2.0977653 5.0246807 -197.90955 0 1823300 -197.90967 -197.90967 -1.4800544 -5.9086027 0.29223438 1.1762052 -197.90967 0 1823400 -197.90969 -197.90969 -0.20513519 -1.541369 -0.33659437 1.2625578 -197.90969 0 1823500 -197.90969 -197.90969 -0.19775586 0.16372968 0.4277903 -1.1847876 -197.90969 0 1823600 -197.90969 -197.90969 -0.79919073 -0.63164059 0.23941624 -2.0053478 -197.90969 0 1823700 -197.90969 -197.90969 0.060310225 0.12001362 0.10574709 -0.04483004 -197.90969 0 1823800 -197.90969 -197.90969 0.065331482 0.13648703 0.15611564 -0.096608226 -197.90969 0 1823900 -197.90969 -197.90969 -0.028556045 -0.0014781753 -0.0014156485 -0.082774313 -197.90969 0 1824000 -197.90969 -197.90969 -0.088463381 -0.058940092 -0.059771288 -0.14667876 -197.90969 0 1824100 -197.90969 -197.90969 -0.060547546 -0.053877228 -0.05224639 -0.07551902 -197.90969 0 1824200 -197.90969 -197.90969 0.00387581 0.0031761459 -0.0083079479 0.016759232 -197.90969 0 1824300 -197.90969 -197.90969 -0.0027803867 -0.015530063 -0.012235812 0.019424714 -197.90969 0 1824375 -197.90969 -197.90969 -0.0013877246 -0.0024389337 -0.00060184747 -0.0011223928 -197.90969 0 Loop time of 26.1611 on 1 procs for 1249 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.907548824 -197.909690051 -197.909690051 Force two-norm initial, final = 0.534755 1.3644e-05 Force max component initial, final = 0.480442 9.94295e-06 Final line search alpha, max atom move = 1 9.94295e-06 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.072 | 23.072 | 23.072 | 0.0 | 88.19 Neigh | 1.5244 | 1.5244 | 1.5244 | 0.0 | 5.83 Comm | 0.55263 | 0.55263 | 0.55263 | 0.0 | 2.11 Output | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.00 Modify | 0.0026448 | 0.0026448 | 0.0026448 | 0.0 | 0.01 Other | | 1.009 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 254 Dangerous builds = 185 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824375 -197.97463 -197.97463 -19.137321 50.376474 10.614442 -118.40288 -197.97463 0 1824400 -197.97643 -197.97643 2.1320703 10.092055 1.4991147 -5.1949587 -197.97643 0 1824500 -197.97679 -197.97679 6.6292326 8.7620922 11.133392 -0.0077862266 -197.97679 0 1824600 -197.97686 -197.97686 -4.3623199 -2.6014963 -5.7006772 -4.7847863 -197.97686 0 1824700 -197.97687 -197.97687 -0.21329545 -0.28529556 -0.31836133 -0.036229457 -197.97687 0 1824800 -197.97687 -197.97687 0.13559453 0.076938524 0.23559904 0.094246036 -197.97687 0 1824900 -197.97687 -197.97687 0.19302511 0.078933251 0.053212387 0.44692969 -197.97687 0 1825000 -197.97687 -197.97687 0.13196353 0.051324039 0.070657023 0.27390952 -197.97687 0 1825100 -197.97687 -197.97687 0.046423876 0.020509699 0.021245517 0.097516412 -197.97687 0 1825200 -197.97687 -197.97687 0.10351546 0.062155104 0.062212136 0.18617913 -197.97687 0 1825300 -197.97687 -197.97687 0.10991641 0.063463814 0.062690388 0.20359503 -197.97687 0 1825400 -197.97687 -197.97687 0.035951761 0.016980825 0.017451237 0.073423221 -197.97687 0 1825500 -197.97687 -197.97687 -0.0044345251 0.0017855345 -0.00033130897 -0.014757801 -197.97687 0 1825600 -197.97687 -197.97687 0.0036317818 0.0058365358 0.0065936289 -0.0015348193 -197.97687 0 1825700 -197.97687 -197.97687 -0.013633548 -0.015998815 -0.025107566 0.00020573864 -197.97687 0 1825800 -197.97687 -197.97687 0.00031972426 0.00042815722 0.00035011023 0.00018090533 -197.97687 0 1825900 -197.97687 -197.97687 1.957096e-07 1.7245515e-06 -2.9953888e-07 -8.3788387e-07 -197.97687 0 1826000 -197.97687 -197.97687 9.4750877e-11 5.0363533e-08 -1.5905584e-07 1.0897656e-07 -197.97687 0 1826010 -197.97687 -197.97687 3.6411987e-09 -3.4682395e-09 4.6681587e-09 9.7236769e-09 -197.97687 0 Loop time of 33.8485 on 1 procs for 1635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.97463143 -197.976872015 -197.976872015 Force two-norm initial, final = 0.535038 9.45318e-11 Force max component initial, final = 0.482836 3.96617e-11 Final line search alpha, max atom move = 1 3.96617e-11 Iterations, force evaluations = 1635 3268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.507 | 30.507 | 30.507 | 0.0 | 90.13 Neigh | 1.4539 | 1.4539 | 1.4539 | 0.0 | 4.30 Comm | 0.55534 | 0.55534 | 0.55534 | 0.0 | 1.64 Output | 0.00076365 | 0.00076365 | 0.00076365 | 0.0 | 0.00 Modify | 0.0035527 | 0.0035527 | 0.0035527 | 0.0 | 0.01 Other | | 1.328 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 271 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826010 -198.04033 -198.04033 -22.322765 41.931815 10.345034 -119.24514 -198.04033 0 1826100 -198.04233 -198.04233 8.2228182 9.4791981 1.891585 13.297671 -198.04233 0 1826200 -198.04247 -198.04247 0.20887246 0.26913183 1.3637777 -1.0062922 -198.04247 0 1826300 -198.04252 -198.04252 -0.29612892 -0.94553108 -0.16028203 0.21742635 -198.04252 0 1826400 -198.04252 -198.04252 0.13127442 -0.45927815 0.22452412 0.62857729 -198.04252 0 1826500 -198.04252 -198.04252 0.20287497 0.32263016 0.29859483 -0.012600084 -198.04252 0 1826600 -198.04252 -198.04252 0.12595248 0.22269665 0.23784062 -0.082679828 -198.04252 0 1826700 -198.04252 -198.04252 0.093798294 0.18467138 0.17725407 -0.08053057 -198.04252 0 1826800 -198.04252 -198.04252 0.058320732 0.11560499 0.11661089 -0.05725368 -198.04252 0 1826900 -198.04252 -198.04252 0.054332459 0.10792669 0.10892479 -0.053854106 -198.04252 0 1827000 -198.04252 -198.04252 0.068754217 0.13648104 0.13774909 -0.067967482 -198.04252 0 1827100 -198.04252 -198.04252 -0.040023873 -0.058738387 -0.059101922 -0.0022313101 -198.04252 0 1827200 -198.04252 -198.04252 -0.029333587 -0.055747609 -0.056265517 0.024012365 -198.04252 0 1827300 -198.04252 -198.04252 -0.02291884 -0.035481653 -0.035746892 0.0024720239 -198.04252 0 1827400 -198.04252 -198.04252 -0.029877219 -0.042326632 -0.03948627 -0.0078187537 -198.04252 0 1827500 -198.04252 -198.04252 0.031657827 0.054576183 0.077051501 -0.036654204 -198.04252 0 1827600 -198.04252 -198.04252 0.057309029 0.12297463 0.091962895 -0.043010442 -198.04252 0 1827667 -198.04252 -198.04252 0.0093974802 0.001066627 0.017568601 0.0095572126 -198.04252 0 Loop time of 34.5336 on 1 procs for 1657 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.040327659 -198.042520197 -198.042520197 Force two-norm initial, final = 0.52537 8.28304e-05 Force max component initial, final = 0.486173 7.16173e-05 Final line search alpha, max atom move = 1 7.16173e-05 Iterations, force evaluations = 1657 3314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.64 | 30.64 | 30.64 | 0.0 | 88.73 Neigh | 1.9094 | 1.9094 | 1.9094 | 0.0 | 5.53 Comm | 0.60049 | 0.60049 | 0.60049 | 0.0 | 1.74 Output | 0.0007112 | 0.0007112 | 0.0007112 | 0.0 | 0.00 Modify | 0.003617 | 0.003617 | 0.003617 | 0.0 | 0.01 Other | | 1.379 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 338 Dangerous builds = 256 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827667 -198.1008 -198.1008 -19.165893 33.286357 14.953599 -105.73763 -198.1008 0 1827700 -198.10246 -198.10246 4.0201981 -0.57889926 5.7383623 6.9011312 -198.10246 0 1827800 -198.10262 -198.10262 -1.6507569 4.8792779 -2.7039624 -7.127586 -198.10262 0 1827900 -198.10266 -198.10266 -0.49111004 -1.0184661 -0.30540748 -0.14945655 -198.10266 0 1828000 -198.10266 -198.10266 -0.08385386 -0.48026306 -0.28129181 0.50999329 -198.10266 0 1828100 -198.10267 -198.10267 0.15544548 -0.004923159 0.084524574 0.38673502 -198.10267 0 1828200 -198.10267 -198.10267 0.25568644 0.15375588 0.11283789 0.50046554 -198.10267 0 1828300 -198.10267 -198.10267 0.2239977 0.12029788 0.14059617 0.41109904 -198.10267 0 1828400 -198.10267 -198.10267 0.03323467 0.16688088 -0.24423832 0.17706145 -198.10267 0 1828500 -198.10267 -198.10267 0.15110753 0.19713411 0.25685948 -0.00067099192 -198.10267 0 1828600 -198.10267 -198.10267 0.046248406 0.062451856 0.014227892 0.062065471 -198.10267 0 1828700 -198.10267 -198.10267 -0.014119571 0.075287843 -0.092223026 -0.025423531 -198.10267 0 1828800 -198.10267 -198.10267 0.011748151 0.013568214 0.013180679 0.0084955597 -198.10267 0 1828856 -198.10267 -198.10267 8.9942083e-07 1.3071389e-06 -1.4562355e-06 2.8473591e-06 -198.10267 0 Loop time of 24.4776 on 1 procs for 1189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.100801813 -198.102666874 -198.102666874 Force two-norm initial, final = 0.463789 1.5912e-07 Force max component initial, final = 0.431023 4.49163e-08 Final line search alpha, max atom move = 0.5 2.24581e-08 Iterations, force evaluations = 1189 2377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.145 | 22.145 | 22.145 | 0.0 | 90.47 Neigh | 1.0261 | 1.0261 | 1.0261 | 0.0 | 4.19 Comm | 0.38841 | 0.38841 | 0.38841 | 0.0 | 1.59 Output | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.00 Modify | 0.0026824 | 0.0026824 | 0.0026824 | 0.0 | 0.01 Other | | 0.9146 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 194 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1828856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1828856 -198.15205 -198.15205 -16.349363 20.474515 20.021769 -89.544372 -198.15205 0 1828900 -198.15324 -198.15324 -0.46167002 -2.1623832 2.2655323 -1.4881592 -198.15324 0 1829000 -198.15335 -198.15335 1.5188413 1.0018847 3.9422634 -0.3876244 -198.15335 0 1829100 -198.15335 -198.15335 -0.66353387 -1.3207276 -0.55337212 -0.11650188 -198.15335 0 1829200 -198.15336 -198.15336 1.5612924 1.8151488 1.4425464 1.4261821 -198.15336 0 1829300 -198.15336 -198.15336 0.12796048 0.19278003 0.22574142 -0.034640011 -198.15336 0 1829400 -198.15336 -198.15336 0.11064664 0.21354779 0.20783081 -0.089438688 -198.15336 0 1829500 -198.15336 -198.15336 0.33268062 0.35558541 0.3744112 0.26804525 -198.15336 0 1829600 -198.15336 -198.15336 -0.0019223515 0.0051010493 0.0061462224 -0.017014326 -198.15336 0 1829700 -198.15336 -198.15336 -0.02177171 -0.020750966 -0.019417062 -0.025147102 -198.15336 0 1829800 -198.15336 -198.15336 -0.008159415 -0.0081558877 -0.010030519 -0.0062918379 -198.15336 0 1829900 -198.15336 -198.15336 -4.8103558e-05 -7.2152939e-05 -2.70733e-05 -4.5084435e-05 -198.15336 0 1830000 -198.15336 -198.15336 -1.0156414e-07 -1.1671877e-07 -9.8570225e-08 -8.9403421e-08 -198.15336 0 1830094 -198.15336 -198.15336 1.4336922e-10 2.6302929e-11 -2.3157341e-10 6.3537815e-10 -198.15336 0 Loop time of 25.207 on 1 procs for 1238 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.152046364 -198.153357341 -198.153357341 Force two-norm initial, final = 0.389837 4.48197e-12 Force max component initial, final = 0.364976 2.59028e-12 Final line search alpha, max atom move = 1 2.59028e-12 Iterations, force evaluations = 1238 2476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.189 | 23.189 | 23.189 | 0.0 | 91.99 Neigh | 0.73109 | 0.73109 | 0.73109 | 0.0 | 2.90 Comm | 0.349 | 0.349 | 0.349 | 0.0 | 1.38 Output | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.00 Modify | 0.0029798 | 0.0029798 | 0.0029798 | 0.0 | 0.01 Other | | 0.9346 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830094 -198.19034 -198.19034 -13.410139 4.2615613 24.216099 -68.708079 -198.19034 0 1830100 -198.19082 -198.19082 -3.4576585 1.1631878 0.2509816 -11.787145 -198.19082 0 1830200 -198.19107 -198.19107 0.98393626 2.8252872 4.9976461 -4.8711245 -198.19107 0 1830300 -198.19109 -198.19109 -1.4273887 -2.2597054 -1.3649372 -0.65752353 -198.19109 0 1830400 -198.1911 -198.1911 -0.2530046 -0.12534997 -0.089218654 -0.54444518 -198.1911 0 1830500 -198.1911 -198.1911 0.23805118 0.090935443 0.14836657 0.47485153 -198.1911 0 1830600 -198.1911 -198.1911 0.39048258 0.070291397 0.20605064 0.8951057 -198.1911 0 1830700 -198.1911 -198.1911 0.067998898 0.11041866 0.1660092 -0.07243117 -198.1911 0 1830800 -198.1911 -198.1911 0.013284321 0.025064655 -0.0047788018 0.019567109 -198.1911 0 1830900 -198.1911 -198.1911 -0.0021635524 0.0091824464 0.017980352 -0.033653456 -198.1911 0 1831000 -198.1911 -198.1911 -0.0091522854 -0.012681721 -0.0041208272 -0.010654308 -198.1911 0 1831100 -198.1911 -198.1911 -0.0035651251 -0.014209519 -0.0077244185 0.011238562 -198.1911 0 1831200 -198.1911 -198.1911 0.00013322726 0.00010911902 -0.00021198067 0.00050254344 -198.1911 0 1831300 -198.1911 -198.1911 -0.002327425 -0.0034746301 -0.0020498814 -0.0014577636 -198.1911 0 1831400 -198.1911 -198.1911 -0.00015591977 0.0003082428 -0.00044607309 -0.00032992902 -198.1911 0 1831428 -198.1911 -198.1911 0.00012712865 -0.00016112567 8.3476262e-05 0.00045903535 -198.1911 0 Loop time of 27.0206 on 1 procs for 1334 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190343348 -198.191098063 -198.191098063 Force two-norm initial, final = 0.302232 2.03751e-06 Force max component initial, final = 0.280005 1.87099e-06 Final line search alpha, max atom move = 1 1.87099e-06 Iterations, force evaluations = 1334 2667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.839 | 24.839 | 24.839 | 0.0 | 91.93 Neigh | 0.77734 | 0.77734 | 0.77734 | 0.0 | 2.88 Comm | 0.3534 | 0.3534 | 0.3534 | 0.0 | 1.31 Output | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.00 Modify | 0.0030155 | 0.0030155 | 0.0030155 | 0.0 | 0.01 Other | | 1.047 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1831428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831428 -198.21335 -198.21335 -5.2220044 -9.9637891 30.173712 -35.875936 -198.21335 0 1831500 -198.2136 -198.2136 0.96325182 5.6830937 -0.17845006 -2.6148882 -198.2136 0 1831600 -198.21361 -198.21361 -0.59096725 -0.41689209 -0.24610244 -1.1099072 -198.21361 0 1831700 -198.21361 -198.21361 -0.36250753 -0.11592289 -0.16927818 -0.80232153 -198.21361 0 1831800 -198.21361 -198.21361 -0.41257057 -0.45732687 0.049524797 -0.82990964 -198.21361 0 1831900 -198.21361 -198.21361 0.020897431 0.061238413 0.075072273 -0.073618394 -198.21361 0 1832000 -198.21361 -198.21361 -0.014279448 0.01514866 -0.025474948 -0.032512055 -198.21361 0 1832100 -198.21361 -198.21361 0.011337638 0.007889517 0.0067335869 0.01938981 -198.21361 0 1832200 -198.21361 -198.21361 -0.0015022734 -0.0080746936 0.0038358373 -0.00026796407 -198.21361 0 1832300 -198.21361 -198.21361 6.9545598e-07 -3.5260528e-06 5.621787e-06 -9.3662578e-09 -198.21361 0 1832377 -198.21361 -198.21361 -9.1317309e-10 -6.4211209e-10 2.9377335e-10 -2.3911805e-09 -198.21361 0 Loop time of 19.3385 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.213351072 -198.213614274 -198.213614274 Force two-norm initial, final = 0.197964 3.1672e-11 Force max component initial, final = 0.146187 9.74453e-12 Final line search alpha, max atom move = 1 9.74453e-12 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.522 | 17.522 | 17.522 | 0.0 | 90.61 Neigh | 0.69334 | 0.69334 | 0.69334 | 0.0 | 3.59 Comm | 0.26112 | 0.26112 | 0.26112 | 0.0 | 1.35 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.00 Modify | 0.030557 | 0.030557 | 0.030557 | 0.0 | 0.16 Other | | 0.831 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 124 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 : 1832377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1832377 -198.22031 -198.22031 -3.7135034 -30.299852 32.302965 -13.143623 -198.22031 0 1832400 -198.22036 -198.22036 0.62009177 0.46039648 2.2875972 -0.88771841 -198.22036 0 1832500 -198.22037 -198.22037 0.38767936 0.50333449 0.35398517 0.30571843 -198.22037 0 1832600 -198.22037 -198.22037 0.24958334 0.40765955 0.43337765 -0.09228719 -198.22037 0 1832700 -198.22037 -198.22037 -0.23403123 -0.1163583 -0.28468769 -0.30104769 -198.22037 0 1832800 -198.22037 -198.22037 0.19787604 0.16223205 0.077408398 0.35398768 -198.22037 0 1832900 -198.22037 -198.22037 0.17801182 0.11180637 0.089935958 0.33229313 -198.22037 0 1833000 -198.22037 -198.22037 0.18064208 0.096333161 0.13487704 0.31071605 -198.22037 0 1833100 -198.22037 -198.22037 0.047043143 0.023752971 0.024317304 0.093059155 -198.22037 0 1833200 -198.22037 -198.22037 0.06148875 0.034765258 0.034497904 0.11520309 -198.22037 0 1833300 -198.22037 -198.22037 0.05231894 0.029041981 0.030104868 0.097809972 -198.22037 0 1833400 -198.22037 -198.22037 -0.018116611 -0.015249657 -0.015286149 -0.023814028 -198.22037 0 1833500 -198.22037 -198.22037 0.0088876426 0.0033349705 0.014465307 0.0088626506 -198.22037 0 1833600 -198.22037 -198.22037 0.098173669 0.0704256 0.084837036 0.13925837 -198.22037 0 1833700 -198.22037 -198.22037 -0.09070006 -0.055044478 -0.045875952 -0.17117975 -198.22037 0 1833800 -198.22037 -198.22037 -0.097121228 -0.019939549 -0.027836157 -0.24358798 -198.22037 0 1833900 -198.22037 -198.22037 -0.039711004 -0.12106067 0.033282745 -0.031355091 -198.22037 0 1834000 -198.22037 -198.22037 0.084395066 0.084516477 0.083050077 0.085618645 -198.22037 0 1834100 -198.22037 -198.22037 0.085137322 0.12941798 0.15100357 -0.025009584 -198.22037 0 1834200 -198.22037 -198.22037 0.053056446 0.083280709 0.082950585 -0.0070619558 -198.22037 0 1834300 -198.22037 -198.22037 0.084858417 0.16420135 0.16355419 -0.073180288 -198.22037 0 1834400 -198.22037 -198.22037 0.074508896 0.15576485 0.15498936 -0.087227524 -198.22037 0 1834500 -198.22037 -198.22037 -0.015025838 -0.0073722482 -0.007376486 -0.030328781 -198.22037 0 1834600 -198.22037 -198.22037 -0.049870416 -0.090270309 -0.094574029 0.035233091 -198.22037 0 1834700 -198.22037 -198.22037 0.040392529 0.048518412 0.024780309 0.047878866 -198.22037 0 1834800 -198.22037 -198.22037 0.00035051588 -0.001951495 -0.00029426958 0.0032973123 -198.22037 0 1834900 -198.22037 -198.22037 -3.9707394e-06 3.8264922e-06 4.3677122e-06 -2.0106423e-05 -198.22037 0 1834966 -198.22037 -198.22037 -5.0604839e-08 -1.4304295e-07 2.763535e-08 -3.6406916e-08 -198.22037 0 Loop time of 51.2128 on 1 procs for 2589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.220311247 -198.220372798 -198.220372798 Force two-norm initial, final = 0.188599 1.44578e-09 Force max component initial, final = 0.131621 5.82918e-10 Final line search alpha, max atom move = 1 5.82918e-10 Iterations, force evaluations = 2589 5176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.917 | 47.917 | 47.917 | 0.0 | 93.57 Neigh | 0.20881 | 0.20881 | 0.20881 | 0.0 | 0.41 Comm | 0.77062 | 0.77062 | 0.77062 | 0.0 | 1.50 Output | 0.0012956 | 0.0012956 | 0.0012956 | 0.0 | 0.00 Modify | 0.017716 | 0.017716 | 0.017716 | 0.0 | 0.03 Other | | 2.297 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1834966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834966 -198.21238 -198.21238 4.0981096 -40.908937 36.719837 16.483429 -198.21238 0 1835000 -198.21246 -198.21246 0.51077864 -0.15333762 1.3231198 0.36255375 -198.21246 0 1835100 -198.21247 -198.21247 -0.68480857 -0.78048566 -0.33435393 -0.93958611 -198.21247 0 1835200 -198.21247 -198.21247 0.13284425 0.21464621 0.24509643 -0.061209876 -198.21247 0 1835300 -198.21247 -198.21247 0.090912767 0.19098859 0.16468626 -0.082936547 -198.21247 0 1835400 -198.21247 -198.21247 -0.078795653 -0.083802109 -0.095099003 -0.057485846 -198.21247 0 1835500 -198.21247 -198.21247 -0.04006946 0.073284533 -0.043608648 -0.14988426 -198.21247 0 1835600 -198.21247 -198.21247 0.0080929349 0.027131697 -0.046201931 0.043349039 -198.21247 0 1835700 -198.21247 -198.21247 0.011895529 0.002014366 0.015478972 0.01819325 -198.21247 0 1835800 -198.21247 -198.21247 8.1097676e-05 0.0044250192 -0.0015063962 -0.00267533 -198.21247 0 1835900 -198.21247 -198.21247 -0.00013402312 -4.5989502e-05 -8.6236452e-05 -0.00026984341 -198.21247 0 1835957 -198.21247 -198.21247 1.0803266e-05 1.4661291e-05 4.3437921e-05 -2.5689414e-05 -198.21247 0 Loop time of 19.9238 on 1 procs for 991 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.212382973 -198.212468416 -198.212468416 Force two-norm initial, final = 0.234178 5.65086e-07 Force max component initial, final = 0.166667 1.76933e-07 Final line search alpha, max atom move = 1 1.76933e-07 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.58 | 18.58 | 18.58 | 0.0 | 93.25 Neigh | 0.12349 | 0.12349 | 0.12349 | 0.0 | 0.62 Comm | 0.32298 | 0.32298 | 0.32298 | 0.0 | 1.62 Output | 0.0005312 | 0.0005312 | 0.0005312 | 0.0 | 0.00 Modify | 0.014891 | 0.014891 | 0.014891 | 0.0 | 0.07 Other | | 0.8823 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1835957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835957 -198.1922 -198.1922 3.7742518 -57.643493 37.076883 31.889366 -198.1922 0 1836000 -198.19245 -198.19245 -0.23382436 0.14291857 -1.1793307 0.33493911 -198.19245 0 1836100 -198.19246 -198.19246 -0.36691369 -0.01976277 0.1784481 -1.2594264 -198.19246 0 1836200 -198.19246 -198.19246 -0.29034869 -0.069717737 -0.11917309 -0.68215523 -198.19246 0 1836300 -198.19246 -198.19246 -0.18782632 -0.083405332 -0.077214157 -0.40285948 -198.19246 0 1836400 -198.19246 -198.19246 -0.032296413 0.054264613 0.05348443 -0.20463828 -198.19246 0 1836500 -198.19246 -198.19246 -0.052879112 -0.082598007 -0.012166461 -0.063872868 -198.19246 0 1836600 -198.19246 -198.19246 0.0053535754 -0.0030824687 0.0062493636 0.012893831 -198.19246 0 1836700 -198.19246 -198.19246 -0.00041397261 -0.00064917015 -0.00031956177 -0.00027318592 -198.19246 0 1836800 -198.19246 -198.19246 -0.00054507462 -0.00042365531 -0.00038003988 -0.00083152867 -198.19246 0 1836900 -198.19246 -198.19246 -0.00027336199 -0.00029145256 -0.00044344898 -8.5184431e-05 -198.19246 0 1836958 -198.19246 -198.19246 -0.00025589518 -0.00017865752 -0.00043141742 -0.0001576106 -198.19246 0 Loop time of 20.1923 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192200777 -198.192464826 -198.192464826 Force two-norm initial, final = 0.309376 2.28184e-06 Force max component initial, final = 0.234852 1.75732e-06 Final line search alpha, max atom move = 1 1.75732e-06 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.646 | 18.646 | 18.646 | 0.0 | 92.34 Neigh | 0.35156 | 0.35156 | 0.35156 | 0.0 | 1.74 Comm | 0.35482 | 0.35482 | 0.35482 | 0.0 | 1.76 Output | 0.00046515 | 0.00046515 | 0.00046515 | 0.0 | 0.00 Modify | 0.0023279 | 0.0023279 | 0.0023279 | 0.0 | 0.01 Other | | 0.8371 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1836958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836958 -198.1634 -198.1634 7.4168771 -63.915277 37.259751 48.906157 -198.1634 0 1837000 -198.16384 -198.16384 1.8386862 -2.249998 7.4434999 0.32255684 -198.16384 0 1837100 -198.16387 -198.16387 -1.8729627 -0.67781232 -1.3063971 -3.6346788 -198.16387 0 1837200 -198.16388 -198.16388 -0.051804823 0.045312266 0.099605113 -0.30033185 -198.16388 0 1837300 -198.16388 -198.16388 0.01734746 -0.15323145 -0.011558112 0.21683194 -198.16388 0 1837400 -198.16388 -198.16388 0.03715241 0.1286697 0.0014874785 -0.018699947 -198.16388 0 1837500 -198.16388 -198.16388 0.0799144 0.11467385 0.089560341 0.035509008 -198.16388 0 1837600 -198.16388 -198.16388 0.0036821516 -0.0054396111 -0.0050853984 0.021571464 -198.16388 0 1837700 -198.16388 -198.16388 0.00079983617 0.0013921548 0.005012852 -0.0040054982 -198.16388 0 1837800 -198.16388 -198.16388 0.0016143011 -1.1137526e-05 0.0011469781 0.0037070626 -198.16388 0 1837900 -198.16388 -198.16388 -0.0060741286 -0.0063431285 -0.0096438068 -0.0022354504 -198.16388 0 1837960 -198.16388 -198.16388 0.00093042789 0.00079141743 0.0004620667 0.0015377995 -198.16388 0 Loop time of 20.4727 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.163398331 -198.163878697 -198.163878697 Force two-norm initial, final = 0.363772 9.70878e-06 Force max component initial, final = 0.260416 6.26482e-06 Final line search alpha, max atom move = 1 6.26482e-06 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.727 | 18.727 | 18.727 | 0.0 | 91.47 Neigh | 0.584 | 0.584 | 0.584 | 0.0 | 2.85 Comm | 0.36336 | 0.36336 | 0.36336 | 0.0 | 1.77 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.018421 | 0.018421 | 0.018421 | 0.0 | 0.09 Other | | 0.7795 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1837960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837960 -198.12996 -198.12996 12.055567 -61.941567 36.1025 62.005767 -198.12996 0 1838000 -198.13057 -198.13057 0.65393047 1.6719126 0.59096243 -0.30108366 -198.13057 0 1838100 -198.13061 -198.13061 -0.96440288 -0.62867285 0.24088224 -2.505418 -198.13061 0 1838200 -198.13061 -198.13061 0.063677573 0.048917581 0.052158173 0.089956964 -198.13061 0 1838300 -198.13061 -198.13061 -0.0036685794 -0.010676052 -0.012281045 0.011951359 -198.13061 0 1838400 -198.13061 -198.13061 -0.00057530407 -0.0021086832 0.012594971 -0.0122122 -198.13061 0 1838500 -198.13061 -198.13061 0.000125979 0.00088606594 0.0003070972 -0.00081522616 -198.13061 0 1838531 -198.13061 -198.13061 -0.0033814175 -0.0019395645 0.0071607274 -0.015365415 -198.13061 0 Loop time of 12.043 on 1 procs for 571 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.129964177 -198.130614381 -198.130614381 Force two-norm initial, final = 0.389372 7.03272e-05 Force max component initial, final = 0.252652 6.26007e-05 Final line search alpha, max atom move = 1 6.26007e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.631 | 10.631 | 10.631 | 0.0 | 88.28 Neigh | 0.75742 | 0.75742 | 0.75742 | 0.0 | 6.29 Comm | 0.23807 | 0.23807 | 0.23807 | 0.0 | 1.98 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0012867 | 0.0012867 | 0.0012867 | 0.0 | 0.01 Other | | 0.4149 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1838531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838531 -198.09559 -198.09559 11.720325 -60.132005 32.478994 62.813986 -198.09559 0 1838600 -198.09623 -198.09623 1.0829208 1.4325819 0.41644629 1.3997344 -198.09623 0 1838700 -198.09625 -198.09625 1.2994615 0.71831902 0.97919768 2.2008679 -198.09625 0 1838800 -198.09625 -198.09625 -0.10755349 -0.010817422 0.034629979 -0.34647304 -198.09625 0 1838900 -198.09625 -198.09625 0.00063833755 0.0020852554 0.0024035461 -0.0025737889 -198.09625 0 1839000 -198.09625 -198.09625 -0.026400542 -0.022000116 -0.021063367 -0.036138144 -198.09625 0 1839100 -198.09625 -198.09625 0.0035539944 0.003237661 0.0015679705 0.0058563517 -198.09625 0 1839200 -198.09625 -198.09625 -0.00010736163 0.00035792983 0.00051675641 -0.0011967711 -198.09625 0 1839300 -198.09625 -198.09625 -4.5787683e-06 -1.6792121e-05 1.2164657e-05 -9.1088406e-06 -198.09625 0 1839331 -198.09625 -198.09625 -2.1156851e-06 -8.3726371e-07 -2.6701106e-06 -2.839681e-06 -198.09625 0 Loop time of 16.5582 on 1 procs for 800 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.095589648 -198.096254313 -198.096254313 Force two-norm initial, final = 0.381673 5.83833e-08 Force max component initial, final = 0.255972 1.54248e-08 Final line search alpha, max atom move = 0.5 7.71239e-09 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.926 | 14.926 | 14.926 | 0.0 | 90.14 Neigh | 0.75035 | 0.75035 | 0.75035 | 0.0 | 4.53 Comm | 0.26296 | 0.26296 | 0.26296 | 0.0 | 1.59 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0017378 | 0.0017378 | 0.0017378 | 0.0 | 0.01 Other | | 0.6165 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839331 -198.06345 -198.06345 11.552403 -54.074654 27.767666 60.964198 -198.06345 0 1839400 -198.064 -198.064 2.0950411 4.4385841 0.03536567 1.8111736 -198.064 0 1839500 -198.06403 -198.06403 1.453206 0.55569493 2.3258231 1.4781001 -198.06403 0 1839600 -198.06404 -198.06404 -0.13118476 -0.25029162 -0.22363555 0.080372876 -198.06404 0 1839700 -198.06404 -198.06404 0.12789302 0.43725207 -0.14538104 0.091808013 -198.06404 0 1839800 -198.06404 -198.06404 -0.040835113 -0.43201838 -0.24519887 0.5547119 -198.06404 0 1839900 -198.06404 -198.06404 0.059538478 0.042440804 0.058225617 0.077949013 -198.06404 0 1840000 -198.06404 -198.06404 0.0024337142 0.0056518365 0.0035482745 -0.0018989685 -198.06404 0 1840100 -198.06404 -198.06404 0.00012968109 -0.0012810569 0.00074190023 0.00092819995 -198.06404 0 1840200 -198.06404 -198.06404 -1.3895509e-06 -2.2137697e-06 -1.2724963e-06 -6.8238664e-07 -198.06404 0 1840287 -198.06404 -198.06404 -4.7278645e-09 -4.7765077e-09 -4.1256794e-09 -5.2814063e-09 -198.06404 0 Loop time of 19.9715 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.063454251 -198.064041096 -198.064041096 Force two-norm initial, final = 0.354113 4.24516e-11 Force max component initial, final = 0.24846 2.15219e-11 Final line search alpha, max atom move = 1 2.15219e-11 Iterations, force evaluations = 956 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.742 | 17.742 | 17.742 | 0.0 | 88.84 Neigh | 1.0694 | 1.0694 | 1.0694 | 0.0 | 5.35 Comm | 0.24082 | 0.24082 | 0.24082 | 0.0 | 1.21 Output | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.00 Modify | 0.0020401 | 0.0020401 | 0.0020401 | 0.0 | 0.01 Other | | 0.9166 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 195 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840287 -198.03611 -198.03611 10.001822 -44.234155 21.537469 52.702152 -198.03611 0 1840300 -198.03644 -198.03644 -1.0119698 -3.2865156 0.023384575 0.2272215 -198.03644 0 1840400 -198.03652 -198.03652 0.74178859 0.8038875 -0.89319428 2.3146725 -198.03652 0 1840500 -198.03654 -198.03654 -1.0330156 -1.3023567 -0.20728165 -1.5894084 -198.03654 0 1840600 -198.03654 -198.03654 -0.22251483 -0.064819089 -0.40216041 -0.20056498 -198.03654 0 1840700 -198.03654 -198.03654 -0.0047742742 -0.085510851 0.21379313 -0.1426051 -198.03654 0 1840800 -198.03654 -198.03654 0.014235599 -0.01533732 0.071332717 -0.013288599 -198.03654 0 1840900 -198.03654 -198.03654 -0.019533927 -0.018448995 -0.022603229 -0.017549556 -198.03654 0 1841000 -198.03654 -198.03654 -0.018471618 -0.02582391 -0.009044238 -0.020546705 -198.03654 0 1841100 -198.03654 -198.03654 -0.0038521623 -0.0022957007 -0.017189017 0.0079282308 -198.03654 0 1841200 -198.03654 -198.03654 0.0091727157 0.0077924943 0.0088708801 0.010854773 -198.03654 0 1841300 -198.03654 -198.03654 0.00065105261 -0.00066377784 -0.00025212776 0.0028690634 -198.03654 0 1841400 -198.03654 -198.03654 0.0063924921 0.007648181 0.0065568823 0.004972413 -198.03654 0 1841470 -198.03654 -198.03654 -7.2897865e-08 -6.4892553e-07 -1.415485e-07 5.7178044e-07 -198.03654 0 Loop time of 24.7682 on 1 procs for 1183 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.036112807 -198.036540637 -198.036540637 Force two-norm initial, final = 0.296681 3.3994e-08 Force max component initial, final = 0.214811 8.51671e-09 Final line search alpha, max atom move = 0.5 4.25836e-09 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.129 | 22.129 | 22.129 | 0.0 | 89.35 Neigh | 1.2065 | 1.2065 | 1.2065 | 0.0 | 4.87 Comm | 0.38612 | 0.38612 | 0.38612 | 0.0 | 1.56 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0025074 | 0.0025074 | 0.0025074 | 0.0 | 0.01 Other | | 1.043 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 262 Dangerous builds = 198 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1841470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841470 -198.01546 -198.01546 7.5186439 -32.097499 15.139549 39.513882 -198.01546 0 1841500 -198.01568 -198.01568 1.6503442 0.44618074 4.7612157 -0.25636394 -198.01568 0 1841600 -198.0157 -198.0157 0.10165212 0.17777227 -0.043572266 0.17075636 -198.0157 0 1841700 -198.0157 -198.0157 -0.11689883 -0.24074932 -0.063616251 -0.046330907 -198.0157 0 1841800 -198.0157 -198.0157 -0.059990158 -0.070230638 -0.061980563 -0.047759272 -198.0157 0 1841900 -198.0157 -198.0157 0.052874661 0.05247249 0.067145291 0.039006203 -198.0157 0 1842000 -198.0157 -198.0157 0.0022510488 0.012661101 -0.0021371292 -0.0037708255 -198.0157 0 1842100 -198.0157 -198.0157 -8.4225473e-05 0.0001014506 0.00036822639 -0.00072235341 -198.0157 0 1842200 -198.0157 -198.0157 3.4486381e-05 3.3593636e-05 3.591491e-05 3.3950596e-05 -198.0157 0 1842224 -198.0157 -198.0157 -6.0033851e-06 -5.874451e-06 -5.9179357e-06 -6.2177685e-06 -198.0157 0 Loop time of 15.1951 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.015459396 -198.015700543 -198.015700543 Force two-norm initial, final = 0.218709 2.28264e-07 Force max component initial, final = 0.161073 4.46e-08 Final line search alpha, max atom move = 0.5 2.23e-08 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.961 | 13.961 | 13.961 | 0.0 | 91.88 Neigh | 0.31079 | 0.31079 | 0.31079 | 0.0 | 2.05 Comm | 0.29772 | 0.29772 | 0.29772 | 0.0 | 1.96 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.01 Other | | 0.6232 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6917 ave 6917 max 6917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1842224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842224 -198.00275 -198.00275 6.3655295 -18.933814 10.36346 27.666943 -198.00275 0 1842300 -198.00285 -198.00285 0.89836677 1.9269261 0.47849055 0.28968365 -198.00285 0 1842400 -198.00285 -198.00285 -0.091393814 -1.9551926 0.44159194 1.2394192 -198.00285 0 1842500 -198.00285 -198.00285 -0.047351005 0.05346802 0.29080399 -0.48632503 -198.00285 0 1842600 -198.00285 -198.00285 -0.069528348 -0.095168149 -0.057236895 -0.056179999 -198.00285 0 1842700 -198.00286 -198.00286 0.058980841 0.057204315 0.059694144 0.060044065 -198.00286 0 1842800 -198.00286 -198.00286 0.050882943 0.077806224 0.049167636 0.02567497 -198.00286 0 1842900 -198.00286 -198.00286 0.010676055 0.016159235 9.3413776e-05 0.015775515 -198.00286 0 1843000 -198.00286 -198.00286 -0.0041602946 -0.021246565 -0.011064409 0.01983009 -198.00286 0 1843100 -198.00286 -198.00286 0.0005963012 0.0011031112 -0.0009300479 0.0016158403 -198.00286 0 1843200 -198.00286 -198.00286 -0.00051217468 0.00061727574 -0.00076711647 -0.0013866833 -198.00286 0 1843300 -198.00286 -198.00286 -0.00065627635 -0.00065440195 -0.00061350991 -0.00070091718 -198.00286 0 1843400 -198.00286 -198.00286 -3.3656534e-07 -1.1655128e-05 4.8338745e-06 5.8115573e-06 -198.00286 0 1843449 -198.00286 -198.00286 -3.9523459e-09 1.9343881e-08 -4.3909695e-08 1.2708776e-08 -198.00286 0 Loop time of 24.5405 on 1 procs for 1225 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.002752128 -198.002855205 -198.002855205 Force two-norm initial, final = 0.144378 1.18709e-09 Force max component initial, final = 0.112789 2.57279e-10 Final line search alpha, max atom move = 0.5 1.2864e-10 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.667 | 22.667 | 22.667 | 0.0 | 92.36 Neigh | 0.44227 | 0.44227 | 0.44227 | 0.0 | 1.80 Comm | 0.39276 | 0.39276 | 0.39276 | 0.0 | 1.60 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.00 Modify | 0.0026503 | 0.0026503 | 0.0026503 | 0.0 | 0.01 Other | | 1.035 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 1843449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843449 -197.99887 -197.99887 0.28230848 -7.1040329 1.509058 6.4419004 -197.99887 0 1843500 -197.99888 -197.99888 -0.072136204 0.16213993 0.1267061 -0.50525465 -197.99888 0 1843600 -197.99889 -197.99889 0.017365004 -0.04068883 0.019849355 0.072934487 -197.99889 0 1843700 -197.99889 -197.99889 0.0062303681 -0.044907681 0.12340272 -0.059803932 -197.99889 0 1843800 -197.99889 -197.99889 0.014959151 0.0079652763 0.010760987 0.026151189 -197.99889 0 1843900 -197.99889 -197.99889 0.0013874784 0.0077317779 0.0098088514 -0.013378194 -197.99889 0 1844000 -197.99889 -197.99889 0.0011259903 0.0012962069 0.00093799369 0.0011437704 -197.99889 0 1844100 -197.99889 -197.99889 8.9962299e-05 0.00017452186 -0.00069297961 0.00078834465 -197.99889 0 1844200 -197.99889 -197.99889 6.9519531e-07 -4.7831752e-05 0.00018925048 -0.00013933314 -197.99889 0 1844210 -197.99889 -197.99889 5.1463578e-09 5.6024245e-09 -6.413932e-08 7.3975969e-08 -197.99889 0 Loop time of 15.0235 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.998873764 -197.998885611 -197.998885611 Force two-norm initial, final = 0.0401888 2.13996e-08 Force max component initial, final = 0.0289625 4.89411e-09 Final line search alpha, max atom move = 0.5 2.44706e-09 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.14 | 14.14 | 14.14 | 0.0 | 94.12 Neigh | 0.083378 | 0.083378 | 0.083378 | 0.0 | 0.55 Comm | 0.13069 | 0.13069 | 0.13069 | 0.0 | 0.87 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.01 Other | | 0.6671 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1844210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844210 -198.00403 -198.00403 -1.5612307 8.258519 -3.9233224 -9.0188886 -198.00403 0 1844300 -198.00405 -198.00405 0.28770602 0.26130501 0.24397597 0.35783707 -198.00405 0 1844400 -198.00405 -198.00405 0.37962413 0.33218242 0.47741594 0.32927402 -198.00405 0 1844500 -198.00405 -198.00405 -0.0029366365 0.088550356 0.01538427 -0.11274454 -198.00405 0 1844600 -198.00405 -198.00405 0.0045998729 0.0010985825 -0.0088825589 0.021583595 -198.00405 0 1844700 -198.00405 -198.00405 0.035355571 0.037646175 0.049349302 0.019071237 -198.00405 0 1844800 -198.00405 -198.00405 -0.0070759228 -0.012067628 -0.0030032866 -0.0061568541 -198.00405 0 1844900 -198.00405 -198.00405 0.0083937353 0.007687 0.0067707596 0.010723446 -198.00405 0 1845000 -198.00405 -198.00405 -1.6031188e-05 -4.2545562e-05 -0.00018845095 0.00018290295 -198.00405 0 1845012 -198.00405 -198.00405 -3.6507912e-05 -6.9271039e-05 -0.0001096575 6.9404806e-05 -198.00405 0 Loop time of 15.9142 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.004033542 -198.004050256 -198.004050256 Force two-norm initial, final = 0.0529729 6.52482e-07 Force max component initial, final = 0.0367694 4.47068e-07 Final line search alpha, max atom move = 1 4.47068e-07 Iterations, force evaluations = 802 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.906 | 14.906 | 14.906 | 0.0 | 93.66 Neigh | 0.14298 | 0.14298 | 0.14298 | 0.0 | 0.90 Comm | 0.22452 | 0.22452 | 0.22452 | 0.0 | 1.41 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.01 Other | | 0.6389 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845012 -198.01793 -198.01793 -7.061741 18.791688 -11.362333 -28.614578 -198.01793 0 1845100 -198.01804 -198.01804 -0.024486734 0.83195634 -1.2189861 0.31356959 -198.01804 0 1845200 -198.01804 -198.01804 -0.10229267 0.47165224 0.35480624 -1.1333365 -198.01804 0 1845300 -198.01805 -198.01805 -0.09641567 -0.15674856 0.13905265 -0.2715511 -198.01805 0 1845400 -198.01805 -198.01805 0.14714217 0.11774636 0.13524572 0.18843441 -198.01805 0 1845500 -198.01805 -198.01805 0.081543281 0.059025932 0.10283969 0.082764224 -198.01805 0 1845600 -198.01805 -198.01805 0.015240773 0.0093718637 0.014674243 0.021676211 -198.01805 0 1845700 -198.01805 -198.01805 -0.022044859 -0.069389796 0.0013171867 0.0019380319 -198.01805 0 1845800 -198.01805 -198.01805 -0.0043967348 0.019798613 -0.012839842 -0.020148975 -198.01805 0 1845900 -198.01805 -198.01805 0.021395141 0.025024324 0.013757683 0.025403416 -198.01805 0 1846000 -198.01805 -198.01805 0.013852742 0.0086342846 0.0081810874 0.024742853 -198.01805 0 1846100 -198.01805 -198.01805 -1.5905527e-06 4.5243669e-06 4.3287984e-05 -5.2584008e-05 -198.01805 0 1846200 -198.01805 -198.01805 3.7443139e-08 -1.5410951e-08 3.0007052e-07 -1.7233015e-07 -198.01805 0 1846300 -198.01805 -198.01805 -1.5375045e-07 -1.7296498e-07 -1.4806164e-07 -1.4022472e-07 -198.01805 0 1846400 -198.01805 -198.01805 -3.6518443e-09 -5.8018231e-09 -1.6226102e-09 -3.5310995e-09 -198.01805 0 1846409 -198.01805 -198.01805 -8.8443841e-11 1.8285826e-10 -3.5151346e-11 -4.1303844e-10 -198.01805 0 Loop time of 27.9717 on 1 procs for 1397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.017933442 -198.018045827 -198.018045827 Force two-norm initial, final = 0.148446 3.08249e-12 Force max component initial, final = 0.116657 1.68396e-12 Final line search alpha, max atom move = 1 1.68396e-12 Iterations, force evaluations = 1397 2793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.169 | 26.169 | 26.169 | 0.0 | 93.55 Neigh | 0.3909 | 0.3909 | 0.3909 | 0.0 | 1.40 Comm | 0.2542 | 0.2542 | 0.2542 | 0.0 | 0.91 Output | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.00 Modify | 0.015329 | 0.015329 | 0.015329 | 0.0 | 0.05 Other | | 1.142 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1846409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846409 -198.03967 -198.03967 -7.332211 33.420415 -16.089948 -39.3271 -198.03967 0 1846500 -198.03991 -198.03991 -0.48429006 -1.4611222 -0.17211582 0.18036785 -198.03991 0 1846600 -198.03992 -198.03992 0.34237575 0.35036997 0.38430789 0.29244938 -198.03992 0 1846700 -198.03992 -198.03992 -0.01469237 -0.0015283541 -0.017969242 -0.024579514 -198.03992 0 1846800 -198.03992 -198.03992 0.019797696 0.028976128 0.088993806 -0.058576845 -198.03992 0 1846900 -198.03992 -198.03992 -0.024166443 -0.026245635 -0.075181983 0.028928289 -198.03992 0 1847000 -198.03992 -198.03992 -0.0003611975 -0.00035122872 -0.00012902452 -0.00060333926 -198.03992 0 1847100 -198.03992 -198.03992 2.0937113e-05 8.2106872e-06 1.6933454e-05 3.7667197e-05 -198.03992 0 1847123 -198.03992 -198.03992 0.00012312846 0.00012143779 0.00012042225 0.00012752534 -198.03992 0 Loop time of 14.6917 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.039666982 -198.039918794 -198.039918794 Force two-norm initial, final = 0.22258 8.82005e-07 Force max component initial, final = 0.16032 5.19906e-07 Final line search alpha, max atom move = 1 5.19906e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.211 | 13.211 | 13.211 | 0.0 | 89.92 Neigh | 0.50918 | 0.50918 | 0.50918 | 0.0 | 3.47 Comm | 0.34833 | 0.34833 | 0.34833 | 0.0 | 2.37 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 0.01 Other | | 0.6216 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 100 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847123 -198.06784 -198.06784 -10.39769 43.938766 -21.947383 -53.184455 -198.06784 0 1847200 -198.06824 -198.06824 -1.2925003 3.0669173 -4.5783736 -2.3660447 -198.06824 0 1847300 -198.06826 -198.06826 -0.41458967 -0.86638971 -0.59291396 0.21553467 -198.06826 0 1847400 -198.06827 -198.06827 0.12843238 1.0089544 0.79073812 -1.4143953 -198.06827 0 1847500 -198.06827 -198.06827 -0.18147804 -0.099739193 -0.1424185 -0.30227643 -198.06827 0 1847600 -198.06827 -198.06827 0.0022856385 -0.0036509604 0.0083480654 0.0021598105 -198.06827 0 1847700 -198.06827 -198.06827 -0.0008929145 -0.0013565499 0.0023059806 -0.0036281742 -198.06827 0 1847800 -198.06827 -198.06827 0.0089035112 0.014518973 0.011900837 0.00029072428 -198.06827 0 1847900 -198.06827 -198.06827 -0.00016873286 0.00037561296 -0.00047249977 -0.00040931177 -198.06827 0 1848000 -198.06827 -198.06827 1.1280905e-06 2.0041865e-06 2.5696411e-06 -1.1895561e-06 -198.06827 0 1848100 -198.06827 -198.06827 1.7442526e-07 2.0265454e-07 2.2659908e-07 9.4022155e-08 -198.06827 0 1848190 -198.06827 -198.06827 -1.8293821e-09 -2.6173879e-09 -6.1678496e-09 3.2970912e-09 -198.06827 0 Loop time of 22.582 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.06783837 -198.068273188 -198.068273188 Force two-norm initial, final = 0.297852 3.21582e-11 Force max component initial, final = 0.216794 2.51427e-11 Final line search alpha, max atom move = 1 2.51427e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.811 | 19.811 | 19.811 | 0.0 | 87.73 Neigh | 1.3597 | 1.3597 | 1.3597 | 0.0 | 6.02 Comm | 0.49995 | 0.49995 | 0.49995 | 0.0 | 2.21 Output | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.00 Modify | 0.010432 | 0.010432 | 0.010432 | 0.0 | 0.05 Other | | 0.9005 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 250 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848190 -198.10054 -198.10054 -11.033815 52.652253 -26.935311 -58.818387 -198.10054 0 1848200 -198.10094 -198.10094 1.4753704 -24.239777 1.0577621 27.608126 -198.10094 0 1848300 -198.10108 -198.10108 2.0585345 0.37474597 0.54779056 5.2530668 -198.10108 0 1848400 -198.10111 -198.10111 0.15157849 0.0043638893 2.4527486 -2.0023771 -198.10111 0 1848500 -198.10111 -198.10111 0.096756487 0.12145595 0.11453771 0.054275802 -198.10111 0 1848600 -198.10111 -198.10111 0.05200175 0.033787632 0.090638199 0.031579418 -198.10111 0 1848700 -198.10111 -198.10111 -0.016366178 0.053277116 0.0073803144 -0.10975596 -198.10111 0 1848800 -198.10111 -198.10111 0.073534315 0.20812672 0.028867571 -0.016391342 -198.10111 0 1848900 -198.10111 -198.10111 0.0049260628 0.018284816 -0.0027564899 -0.00075013779 -198.10111 0 1849000 -198.10111 -198.10111 -0.0004393431 -0.00020188661 -0.00061311215 -0.00050303055 -198.10111 0 1849053 -198.10111 -198.10111 0.0015487355 0.0010931676 0.0013866648 0.0021663742 -198.10111 0 Loop time of 18.4415 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.10053764 -198.101113592 -198.101113592 Force two-norm initial, final = 0.343155 1.14029e-05 Force max component initial, final = 0.239736 8.8309e-06 Final line search alpha, max atom move = 1 8.8309e-06 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.26 | 16.26 | 16.26 | 0.0 | 88.17 Neigh | 1.3904 | 1.3904 | 1.3904 | 0.0 | 7.54 Comm | 0.23049 | 0.23049 | 0.23049 | 0.0 | 1.25 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.0019009 | 0.0019009 | 0.0019009 | 0.0 | 0.01 Other | | 0.5586 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 249 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849053 -198.13506 -198.13506 -11.749244 57.959526 -31.536293 -61.670964 -198.13506 0 1849100 -198.13565 -198.13565 3.2525026 1.750144 1.6487801 6.3585836 -198.13565 0 1849200 -198.13569 -198.13569 -1.0914255 -3.1056213 -1.3905774 1.2219222 -198.13569 0 1849300 -198.13571 -198.13571 -0.73222084 -0.72018273 -0.90859055 -0.56788923 -198.13571 0 1849400 -198.13571 -198.13571 -0.14930096 -0.36068734 0.22834684 -0.31556238 -198.13571 0 1849500 -198.13571 -198.13571 0.0076187794 0.093646179 -0.019855676 -0.050934165 -198.13571 0 1849600 -198.13571 -198.13571 -0.026487056 -0.036361111 -0.02323406 -0.019865996 -198.13571 0 1849700 -198.13571 -198.13571 -0.0022765907 0.0093273233 0.0010248013 -0.017181897 -198.13571 0 1849800 -198.13571 -198.13571 0.0024426081 0.00081443362 0.0030685361 0.0034448545 -198.13571 0 1849827 -198.13571 -198.13571 -0.0015497331 -0.00068187438 -0.0041421047 0.00017477988 -198.13571 0 Loop time of 16.8507 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.135056972 -198.135709685 -198.135709685 Force two-norm initial, final = 0.371348 2.35013e-05 Force max component initial, final = 0.251336 1.68825e-05 Final line search alpha, max atom move = 1 1.68825e-05 Iterations, force evaluations = 774 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.399 | 14.399 | 14.399 | 0.0 | 85.45 Neigh | 1.4197 | 1.4197 | 1.4197 | 0.0 | 8.43 Comm | 0.30725 | 0.30725 | 0.30725 | 0.0 | 1.82 Output | 0.00031185 | 0.00031185 | 0.00031185 | 0.0 | 0.00 Modify | 0.0016851 | 0.0016851 | 0.0016851 | 0.0 | 0.01 Other | | 0.7231 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 264 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849827 -198.16813 -198.16813 -10.371345 60.587622 -34.539949 -57.161709 -198.16813 0 1849900 -198.16873 -198.16873 -0.21244355 2.2315949 -2.4135898 -0.45533584 -198.16873 0 1850000 -198.16875 -198.16875 -0.69193017 -1.0416621 -0.80192269 -0.23220572 -198.16875 0 1850100 -198.16875 -198.16875 0.6134397 0.64527316 0.65154517 0.54350076 -198.16875 0 1850200 -198.16875 -198.16875 0.00074804631 -0.02537727 -0.01453409 0.042155499 -198.16875 0 1850300 -198.16875 -198.16875 -0.048619517 -0.063645458 -0.048685843 -0.03352725 -198.16875 0 1850400 -198.16875 -198.16875 0.020810191 0.011726213 0.026195324 0.024509035 -198.16875 0 1850500 -198.16875 -198.16875 -0.00062395855 -0.00038287056 -0.0010283307 -0.00046067433 -198.16875 0 1850600 -198.16875 -198.16875 -0.0001828906 -0.0002928767 -0.0001792729 -7.6522203e-05 -198.16875 0 1850700 -198.16875 -198.16875 0.00025308527 0.00017983185 0.00088777436 -0.00030835039 -198.16875 0 1850773 -198.16875 -198.16875 -1.9088461e-05 5.9976173e-05 -7.9076533e-06 -0.0001093339 -198.16875 0 Loop time of 19.1457 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168133302 -198.168745885 -198.168745885 Force two-norm initial, final = 0.370459 5.27089e-07 Force max component initial, final = 0.246894 4.45592e-07 Final line search alpha, max atom move = 1 4.45592e-07 Iterations, force evaluations = 946 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.728 | 17.728 | 17.728 | 0.0 | 92.60 Neigh | 0.57473 | 0.57473 | 0.57473 | 0.0 | 3.00 Comm | 0.25346 | 0.25346 | 0.25346 | 0.0 | 1.32 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.038731 | 0.038731 | 0.038731 | 0.0 | 0.20 Other | | 0.5501 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 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 : 1850773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850773 -198.19612 -198.19612 -9.6561481 57.941527 -36.97473 -49.935242 -198.19612 0 1850800 -198.19653 -198.19653 -1.2505035 3.5174499 0.45715175 -7.7261121 -198.19653 0 1850900 -198.19658 -198.19658 1.1813146 1.2576254 4.2389266 -1.952608 -198.19658 0 1851000 -198.19659 -198.19659 -0.63479766 -1.0697831 -0.76860594 -0.066003913 -198.19659 0 1851100 -198.19659 -198.19659 0.039125356 0.040858075 0.057971484 0.018546511 -198.19659 0 1851200 -198.19659 -198.19659 0.049639105 0.06988117 0.065604614 0.013431533 -198.19659 0 1851300 -198.19659 -198.19659 0.0069747943 0.0037240788 0.0091387514 0.0080615527 -198.19659 0 1851400 -198.19659 -198.19659 0.013874848 0.022563215 0.0023202314 0.016741099 -198.19659 0 1851500 -198.19659 -198.19659 0.0025558107 0.016802345 0.0045090319 -0.013643945 -198.19659 0 1851600 -198.19659 -198.19659 1.2267232e-06 1.1518226e-06 1.3024649e-06 1.2258821e-06 -198.19659 0 1851700 -198.19659 -198.19659 1.6209324e-08 -7.4962911e-09 -1.1329842e-08 6.7454106e-08 -198.19659 0 1851800 -198.19659 -198.19659 6.4640921e-10 2.0197107e-10 1.8586904e-09 -1.2143384e-10 -198.19659 0 1851846 -198.19659 -198.19659 2.4603775e-11 -5.3648865e-11 -4.034063e-11 1.6780082e-10 -198.19659 0 Loop time of 21.9032 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196121606 -198.196589132 -198.196589132 Force two-norm initial, final = 0.348472 1.41794e-12 Force max component initial, final = 0.236088 6.83797e-13 Final line search alpha, max atom move = 1 6.83797e-13 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.872 | 19.872 | 19.872 | 0.0 | 90.73 Neigh | 0.88136 | 0.88136 | 0.88136 | 0.0 | 4.02 Comm | 0.3115 | 0.3115 | 0.3115 | 0.0 | 1.42 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.014548 | 0.014548 | 0.014548 | 0.0 | 0.07 Other | | 0.8236 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 122 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1851846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851846 -198.21517 -198.21517 -5.972377 53.049953 -37.482922 -33.484162 -198.21517 0 1851900 -198.21539 -198.21539 2.4987233 4.5719569 3.0631193 -0.13890636 -198.21539 0 1852000 -198.21541 -198.21541 -0.71746222 -2.3853645 0.084198555 0.14877923 -198.21541 0 1852100 -198.21541 -198.21541 0.63829978 0.4944379 1.3094993 0.11096217 -198.21541 0 1852200 -198.21541 -198.21541 0.53945018 0.17999174 0.90475265 0.53360616 -198.21541 0 1852300 -198.21541 -198.21541 -0.061276783 -0.11274414 -0.10780595 0.03671974 -198.21541 0 1852400 -198.21541 -198.21541 -0.10046785 -0.18205598 -0.1906861 0.07133852 -198.21541 0 1852500 -198.21542 -198.21542 -0.088981263 -0.1828054 -0.16472444 0.08058605 -198.21542 0 1852600 -198.21542 -198.21542 -0.099863955 -0.0597739 -0.069109753 -0.17070821 -198.21542 0 1852700 -198.21542 -198.21542 0.0051820246 -0.0088242805 -0.0062513542 0.030621708 -198.21542 0 1852761 -198.21542 -198.21542 -0.004564732 -1.5149346e-05 0.002382372 -0.016061419 -198.21542 0 Loop time of 18.6004 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 = -198.215166587 -198.21541514 -198.21541514 Force two-norm initial, final = 0.299004 6.803e-05 Force max component initial, final = 0.216138 6.54436e-05 Final line search alpha, max atom move = 1 6.54436e-05 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.937 | 16.937 | 16.937 | 0.0 | 91.06 Neigh | 0.49744 | 0.49744 | 0.49744 | 0.0 | 2.67 Comm | 0.38731 | 0.38731 | 0.38731 | 0.0 | 2.08 Output | 0.03299 | 0.03299 | 0.03299 | 0.0 | 0.18 Modify | 0.010165 | 0.010165 | 0.010165 | 0.0 | 0.05 Other | | 0.7351 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 104 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852761 -198.22165 -198.22165 -1.6487455 42.885036 -35.992065 -11.839207 -198.22165 0 1852800 -198.22172 -198.22172 0.2554739 0.62165876 -1.0275656 1.1723285 -198.22172 0 1852900 -198.22172 -198.22172 -0.43468399 -0.084421005 -0.10420619 -1.1154248 -198.22172 0 1853000 -198.22172 -198.22172 -0.14561289 -0.054483176 -0.051014227 -0.33134128 -198.22172 0 1853100 -198.22172 -198.22172 -0.16301352 -0.073676656 -0.078138753 -0.33722516 -198.22172 0 1853200 -198.22172 -198.22172 0.097529583 0.13772437 0.20691411 -0.052049733 -198.22172 0 1853300 -198.22172 -198.22172 0.09936912 0.19205007 0.17330618 -0.067248896 -198.22172 0 1853400 -198.22172 -198.22172 0.11752786 0.21191369 0.22151299 -0.080843082 -198.22172 0 1853500 -198.22172 -198.22172 -0.10869929 -0.21054416 -0.20442038 0.088866688 -198.22172 0 1853600 -198.22172 -198.22172 -0.077691098 -0.15593301 -0.1432739 0.066133609 -198.22172 0 1853700 -198.22172 -198.22172 -0.05211045 -0.098262076 -0.11402158 0.055952302 -198.22172 0 1853800 -198.22172 -198.22172 -0.035884753 -0.081534967 -0.06767349 0.041554199 -198.22172 0 1853900 -198.22172 -198.22172 0.0077888744 0.016002866 0.011107118 -0.0037433608 -198.22172 0 1854000 -198.22172 -198.22172 0.0006775475 -0.0013599814 -0.018732791 0.022125415 -198.22172 0 1854100 -198.22172 -198.22172 0.00013452923 0.0045106364 -0.023931234 0.019824185 -198.22172 0 1854195 -198.22172 -198.22172 -1.4334599e-05 -2.5673346e-05 1.4566885e-05 -3.1897336e-05 -198.22172 0 Loop time of 28.4366 on 1 procs for 1434 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.221648797 -198.221722108 -198.221722108 Force two-norm initial, final = 0.2334 1.76522e-06 Force max component initial, final = 0.174717 4.57923e-07 Final line search alpha, max atom move = 1 4.57923e-07 Iterations, force evaluations = 1434 2867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.48 | 26.48 | 26.48 | 0.0 | 93.12 Neigh | 0.19593 | 0.19593 | 0.19593 | 0.0 | 0.69 Comm | 0.41141 | 0.41141 | 0.41141 | 0.0 | 1.45 Output | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.00 Modify | 0.0030727 | 0.0030727 | 0.0030727 | 0.0 | 0.01 Other | | 1.345 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 32 Dangerous builds = 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 : 1854195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854195 -198.2131 -198.2131 3.1632918 28.360754 -33.530081 14.659203 -198.2131 0 1854200 -198.21315 -198.21315 -1.1986972 13.369344 -15.959506 -1.0059296 -198.21315 0 1854300 -198.21318 -198.21318 0.71764742 0.53781263 -0.36470818 1.9798378 -198.21318 0 1854400 -198.21318 -198.21318 -0.081322326 -0.22474493 -0.23096038 0.21173833 -198.21318 0 1854500 -198.21318 -198.21318 -0.050327404 -0.20843964 -0.20290635 0.26036378 -198.21318 0 1854600 -198.21318 -198.21318 -0.05216159 -0.11891066 -0.10652726 0.068953158 -198.21318 0 1854700 -198.21318 -198.21318 0.012892796 -0.013161503 -0.025738164 0.077578055 -198.21318 0 1854800 -198.21318 -198.21318 -0.00061833894 -0.0023730404 -0.0022497895 0.0027678131 -198.21318 0 1854877 -198.21318 -198.21318 2.9262922e-06 4.6755255e-06 3.5235426e-07 3.7509967e-06 -198.21318 0 Loop time of 13.4788 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.213101461 -198.213177612 -198.213177612 Force two-norm initial, final = 0.1891 5.34765e-08 Force max component initial, final = 0.136601 1.90456e-08 Final line search alpha, max atom move = 0.5 9.52282e-09 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.438 | 12.438 | 12.438 | 0.0 | 92.28 Neigh | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.89 Comm | 0.25641 | 0.25641 | 0.25641 | 0.0 | 1.90 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.01 Other | | 0.6628 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 27 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 : 1854877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854877 -198.1885 -198.1885 9.1361883 12.631473 -29.820197 44.59729 -198.1885 0 1854900 -198.18877 -198.18877 0.042172152 0.80112456 2.3667832 -3.0413913 -198.18877 0 1855000 -198.18882 -198.18882 -0.47765363 -0.25212155 -2.2999958 1.1191565 -198.18882 0 1855100 -198.18883 -198.18883 -0.22410502 -0.39834964 -0.44001589 0.16605048 -198.18883 0 1855200 -198.18883 -198.18883 -0.10281291 -0.27789487 -0.25462496 0.2240811 -198.18883 0 1855300 -198.18883 -198.18883 -0.072210445 -0.11525795 -0.16943984 0.06806646 -198.18883 0 1855400 -198.18883 -198.18883 0.068153904 0.11722313 0.12443554 -0.037196959 -198.18883 0 1855500 -198.18883 -198.18883 0.019831092 -0.0054578339 0.061960452 0.002990657 -198.18883 0 1855600 -198.18883 -198.18883 0.00015503909 0.0061534829 -0.0066999654 0.0010115998 -198.18883 0 1855608 -198.18883 -198.18883 0.01066886 0.0066358309 0.013190834 0.012179914 -198.18883 0 Loop time of 14.9739 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.188495705 -198.18882791 -198.18882791 Force two-norm initial, final = 0.22743 8.72617e-05 Force max component initial, final = 0.18171 5.37584e-05 Final line search alpha, max atom move = 1 5.37584e-05 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.476 | 13.476 | 13.476 | 0.0 | 90.00 Neigh | 0.57361 | 0.57361 | 0.57361 | 0.0 | 3.83 Comm | 0.3052 | 0.3052 | 0.3052 | 0.0 | 2.04 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0015779 | 0.0015779 | 0.0015779 | 0.0 | 0.01 Other | | 0.6167 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1855608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855608 -198.14864 -198.14864 13.728522 -5.2662692 -25.146315 71.59815 -198.14864 0 1855700 -198.14943 -198.14943 3.3564836 4.9898708 1.3727769 3.7068031 -198.14943 0 1855800 -198.14945 -198.14945 1.0041023 1.1297444 0.84818225 1.0343802 -198.14945 0 1855900 -198.14946 -198.14946 0.18433418 -0.015473098 0.11015017 0.45832546 -198.14946 0 1856000 -198.14946 -198.14946 -0.11390158 0.030324788 -0.013452557 -0.35857696 -198.14946 0 1856100 -198.14946 -198.14946 -0.2301068 -0.16646341 -0.11825671 -0.40560029 -198.14946 0 1856200 -198.14946 -198.14946 -0.017369578 -0.0024778305 -0.010037932 -0.039592971 -198.14946 0 1856300 -198.14946 -198.14946 -0.0022049289 -0.005664964 0.0054979041 -0.0064477268 -198.14946 0 1856400 -198.14946 -198.14946 0.0019775148 0.00033303361 0.0041582631 0.0014412476 -198.14946 0 1856462 -198.14946 -198.14946 0.00053475913 -0.0001542154 0.0011863741 0.00057211867 -198.14946 0 Loop time of 17.527 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.148635904 -198.149459805 -198.149459805 Force two-norm initial, final = 0.315352 6.71162e-06 Force max component initial, final = 0.291747 4.83534e-06 Final line search alpha, max atom move = 1 4.83534e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.841 | 15.841 | 15.841 | 0.0 | 90.38 Neigh | 0.63954 | 0.63954 | 0.63954 | 0.0 | 3.65 Comm | 0.28499 | 0.28499 | 0.28499 | 0.0 | 1.63 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.02212 | 0.02212 | 0.02212 | 0.0 | 0.13 Other | | 0.7386 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 142 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 : 1856462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856462 -198.09609 -198.09609 17.334514 -21.709084 -20.473268 94.185893 -198.09609 0 1856500 -198.09735 -198.09735 -6.7136337 4.8889494 -13.440512 -11.589338 -198.09735 0 1856600 -198.09748 -198.09748 -0.077500954 0.2720076 0.12362192 -0.62813238 -198.09748 0 1856700 -198.0975 -198.0975 0.47037388 0.11882277 0.38054925 0.91174962 -198.0975 0 1856800 -198.0975 -198.0975 0.30092973 0.14417022 0.11824945 0.64036951 -198.0975 0 1856900 -198.0975 -198.0975 0.38400805 0.22328149 0.093873912 0.83486875 -198.0975 0 1857000 -198.0975 -198.0975 -0.071609978 -0.069110227 -0.027850264 -0.11786944 -198.0975 0 1857100 -198.0975 -198.0975 -0.02369159 -0.076369088 0.020095577 -0.014801259 -198.0975 0 1857200 -198.0975 -198.0975 0.17126441 0.041719348 0.19353072 0.27854316 -198.0975 0 1857300 -198.0975 -198.0975 0.012223807 0.034685956 -0.082175805 0.08416127 -198.0975 0 1857400 -198.0975 -198.0975 0.0021625698 0.00048905684 0.0030843818 0.0029142707 -198.0975 0 1857500 -198.0975 -198.0975 -0.0001255066 -0.000700972 0.0011249927 -0.00080054046 -198.0975 0 1857525 -198.0975 -198.0975 -7.3109898e-06 -1.5533704e-05 -2.1276787e-06 -4.2715867e-06 -198.0975 0 Loop time of 21.6088 on 1 procs for 1063 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.096089838 -198.097501325 -198.097501325 Force two-norm initial, final = 0.409959 6.79948e-07 Force max component initial, final = 0.383837 1.5187e-07 Final line search alpha, max atom move = 0.5 7.59349e-08 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.656 | 19.656 | 19.656 | 0.0 | 90.96 Neigh | 0.81453 | 0.81453 | 0.81453 | 0.0 | 3.77 Comm | 0.33971 | 0.33971 | 0.33971 | 0.0 | 1.57 Output | 0.00050735 | 0.00050735 | 0.00050735 | 0.0 | 0.00 Modify | 0.010435 | 0.010435 | 0.010435 | 0.0 | 0.05 Other | | 0.7874 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 134 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 : 1857525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857525 -198.03449 -198.03449 21.636376 -35.58663 -15.078516 115.57427 -198.03449 0 1857600 -198.03639 -198.03639 3.4837734 0.20657138 1.8158239 8.4289249 -198.03639 0 1857700 -198.03646 -198.03646 -0.45174267 -0.078019168 -0.60703476 -0.67017407 -198.03646 0 1857800 -198.03648 -198.03648 -0.23076848 -0.37520765 -0.78091618 0.46381839 -198.03648 0 1857900 -198.03648 -198.03648 0.079661316 -0.26183015 -0.23176777 0.73258187 -198.03648 0 1858000 -198.03648 -198.03648 0.16702246 -0.93910483 -0.88345334 2.3236255 -198.03648 0 1858100 -198.03648 -198.03648 0.062956361 -0.034517023 -0.08003311 0.30341921 -198.03648 0 1858200 -198.03648 -198.03648 0.1986411 0.061769472 0.07684293 0.45731091 -198.03648 0 1858300 -198.03648 -198.03648 0.125154 0.051850023 0.044970328 0.27864165 -198.03648 0 1858400 -198.03648 -198.03648 -0.17039875 -0.15179107 -0.21813012 -0.14127506 -198.03648 0 1858500 -198.03648 -198.03648 -0.33223235 -0.15242226 -0.40544342 -0.43883138 -198.03648 0 1858600 -198.03648 -198.03648 0.041655266 0.25151315 -0.046400475 -0.080146881 -198.03648 0 1858700 -198.03648 -198.03648 0.10547729 0.17919242 0.20577181 -0.068532364 -198.03648 0 1858800 -198.03648 -198.03648 0.071136061 0.15373765 0.14158967 -0.081919131 -198.03648 0 1858900 -198.03648 -198.03648 0.058366562 0.12519316 0.13324171 -0.083335183 -198.03648 0 1859000 -198.03648 -198.03648 -0.082185198 -0.13495897 -0.12669783 0.015101197 -198.03648 0 1859100 -198.03648 -198.03648 -0.071586958 -0.1184144 -0.12921002 0.032863544 -198.03648 0 1859200 -198.03648 -198.03648 -0.052477284 -0.10015265 -0.09216167 0.034882472 -198.03648 0 1859300 -198.03648 -198.03648 -0.026656578 -0.04089139 -0.040150293 0.0010719472 -198.03648 0 1859400 -198.03648 -198.03648 0.024489376 0.016715447 0.023114499 0.033638182 -198.03648 0 1859440 -198.03648 -198.03648 -0.0050282296 -0.0069517054 -0.0067762903 -0.0013566932 -198.03648 0 Loop time of 39.2197 on 1 procs for 1915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.034494918 -198.03648279 -198.03648279 Force two-norm initial, final = 0.505116 4.12193e-05 Force max component initial, final = 0.471081 2.83458e-05 Final line search alpha, max atom move = 1 2.83458e-05 Iterations, force evaluations = 1915 3830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.598 | 35.598 | 35.598 | 0.0 | 90.76 Neigh | 1.2902 | 1.2902 | 1.2902 | 0.0 | 3.29 Comm | 0.66563 | 0.66563 | 0.66563 | 0.0 | 1.70 Output | 0.00089741 | 0.00089741 | 0.00089741 | 0.0 | 0.00 Modify | 0.0041118 | 0.0041118 | 0.0041118 | 0.0 | 0.01 Other | | 1.661 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 268 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1859440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859440 -197.96805 -197.96805 22.796781 -46.92907 -10.759343 126.07876 -197.96805 0 1859500 -197.97021 -197.97021 -1.218464 -1.0509534 -4.5319509 1.9275124 -197.97021 0 1859600 -197.97036 -197.97036 -2.6607753 -1.3515638 -4.4517963 -2.1789659 -197.97036 0 1859700 -197.97037 -197.97037 0.41659946 0.36705799 0.3002743 0.5824661 -197.97037 0 1859800 -197.97037 -197.97037 0.113298 -0.088148757 0.079575316 0.34846743 -197.97037 0 1859900 -197.97037 -197.97037 -0.15803068 -0.28520797 -0.28764215 0.09875809 -197.97037 0 1860000 -197.97037 -197.97037 -0.10164471 -0.17333535 -0.1738021 0.042203317 -197.97037 0 1860100 -197.97037 -197.97037 0.043854196 -0.11279518 -0.073561034 0.3179188 -197.97037 0 1860200 -197.97037 -197.97037 0.094134623 0.15874831 0.11840541 0.0052501473 -197.97037 0 1860300 -197.97037 -197.97037 0.055037143 0.10867927 0.17660522 -0.12017306 -197.97037 0 1860400 -197.97037 -197.97037 0.050752958 0.1668851 0.088192555 -0.10281878 -197.97037 0 1860500 -197.97037 -197.97037 -0.033319739 -0.078130083 -0.0019876713 -0.019841464 -197.97037 0 1860600 -197.97037 -197.97037 -0.088758572 -0.046417293 -0.067292669 -0.15256575 -197.97037 0 1860700 -197.97037 -197.97037 -0.12573698 -0.085758687 -0.086035206 -0.20541705 -197.97037 0 1860800 -197.97037 -197.97037 -0.066536265 -0.030429471 -0.07346966 -0.095709663 -197.97037 0 1860900 -197.97037 -197.97037 -0.011623135 -0.01092547 -0.011640273 -0.012303663 -197.97037 0 1861000 -197.97037 -197.97037 0.0078197566 0.0057379993 -0.0022575898 0.01997886 -197.97037 0 1861100 -197.97037 -197.97037 -0.0019800397 -0.0031329727 -0.0032539279 0.0004467815 -197.97037 0 1861200 -197.97037 -197.97037 -0.00072485837 -0.00055574237 4.8575634e-05 -0.0016674084 -197.97037 0 1861300 -197.97037 -197.97037 -0.00013829825 -5.7044231e-07 -0.0003985903 -1.5734014e-05 -197.97037 0 1861400 -197.97037 -197.97037 1.7315994e-05 2.3730275e-05 5.3357135e-05 -2.5139427e-05 -197.97037 0 1861500 -197.97037 -197.97037 2.3752786e-07 -2.7960925e-06 2.8409175e-07 3.2245843e-06 -197.97037 0 1861600 -197.97037 -197.97037 6.049251e-10 -8.8546068e-08 1.1997467e-07 -2.9613824e-08 -197.97037 0 1861629 -197.97037 -197.97037 1.1680618e-08 1.0751269e-08 1.3372534e-08 1.0918052e-08 -197.97037 0 Loop time of 44.1431 on 1 procs for 2189 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.968050945 -197.970370509 -197.970370509 Force two-norm initial, final = 0.559101 1.07114e-10 Force max component initial, final = 0.513942 5.45191e-11 Final line search alpha, max atom move = 1 5.45191e-11 Iterations, force evaluations = 2189 4376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.729 | 40.729 | 40.729 | 0.0 | 92.27 Neigh | 0.99417 | 0.99417 | 0.99417 | 0.0 | 2.25 Comm | 0.43666 | 0.43666 | 0.43666 | 0.0 | 0.99 Output | 0.01324 | 0.01324 | 0.01324 | 0.0 | 0.03 Modify | 0.004658 | 0.004658 | 0.004658 | 0.0 | 0.01 Other | | 1.965 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 178 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861629 -197.90069 -197.90069 22.826243 -52.299425 -9.5124077 130.29056 -197.90069 0 1861700 -197.90295 -197.90295 5.4957492 -0.72817439 8.0869109 9.1285111 -197.90295 0 1861800 -197.90306 -197.90306 -0.64322543 -1.3870115 1.3391246 -1.8817894 -197.90306 0 1861900 -197.90309 -197.90309 0.74894473 0.80890725 -0.38654401 1.8244709 -197.90309 0 1862000 -197.90309 -197.90309 0.61268888 0.67908556 0.59323916 0.56574192 -197.90309 0 1862100 -197.90309 -197.90309 -0.30838916 -0.49943658 -0.55796122 0.13223033 -197.90309 0 1862200 -197.90309 -197.90309 -0.19782777 -0.36352119 -0.32178035 0.091818232 -197.90309 0 1862300 -197.90309 -197.90309 -0.19577746 -0.34913332 -0.36269063 0.12449157 -197.90309 0 1862400 -197.90309 -197.90309 -0.24662918 -0.25791134 -0.049656234 -0.43231997 -197.90309 0 1862500 -197.90309 -197.90309 -0.0097224222 -0.0039683311 -0.0039894983 -0.021209437 -197.90309 0 1862600 -197.90309 -197.90309 -0.00034619169 -0.0028094813 0.0040082931 -0.0022373869 -197.90309 0 1862700 -197.90309 -197.90309 3.8664617e-05 -0.00086013773 -0.00068456738 0.001660699 -197.90309 0 1862800 -197.90309 -197.90309 -2.8051647e-05 -0.0054406412 -0.0039002388 0.0092567251 -197.90309 0 1862900 -197.90309 -197.90309 0.00059815459 0.0011311765 0.00054045552 0.0001228317 -197.90309 0 1863000 -197.90309 -197.90309 0.00050205618 -0.00032349047 0.0020206155 -0.00019095652 -197.90309 0 1863100 -197.90309 -197.90309 5.2730599e-06 -0.00017835621 0.00018743232 6.7430745e-06 -197.90309 0 1863200 -197.90309 -197.90309 6.135688e-09 1.2624333e-08 9.7421187e-09 -3.959388e-09 -197.90309 0 1863300 -197.90309 -197.90309 1.096323e-08 3.1337794e-08 3.2661409e-09 -1.714245e-09 -197.90309 0 1863385 -197.90309 -197.90309 -8.2402237e-11 -3.4589122e-10 -1.426605e-11 1.1295056e-10 -197.90309 0 Loop time of 36.1124 on 1 procs for 1756 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.900694767 -197.90309079 -197.90309079 Force two-norm initial, final = 0.582742 2.77698e-12 Force max component initial, final = 0.531205 1.41095e-12 Final line search alpha, max atom move = 1 1.41095e-12 Iterations, force evaluations = 1756 3511 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.525 | 32.525 | 32.525 | 0.0 | 90.07 Neigh | 1.4044 | 1.4044 | 1.4044 | 0.0 | 3.89 Comm | 0.68508 | 0.68508 | 0.68508 | 0.0 | 1.90 Output | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.00 Modify | 0.0038252 | 0.0038252 | 0.0038252 | 0.0 | 0.01 Other | | 1.494 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 244 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1863385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863385 -197.83577 -197.83577 22.455495 -55.288316 -3.6815032 126.3363 -197.83577 0 1863400 -197.83755 -197.83755 4.8246447 10.272805 0.76968242 3.4314465 -197.83755 0 1863500 -197.83795 -197.83795 0.72574784 2.7736489 -1.8780516 1.2816462 -197.83795 0 1863600 -197.83799 -197.83799 0.8941777 -0.013440178 1.0997787 1.5961946 -197.83799 0 1863700 -197.83799 -197.83799 0.21532105 0.22105136 0.24996433 0.17494748 -197.83799 0 1863800 -197.83799 -197.83799 -0.10849367 -0.15277508 -0.095421964 -0.07728397 -197.83799 0 1863900 -197.83799 -197.83799 0.3001624 0.44544156 0.44577758 0.0092680688 -197.83799 0 1864000 -197.83799 -197.83799 0.087338149 0.18057652 0.17708573 -0.095647798 -197.83799 0 1864100 -197.83799 -197.83799 -0.0039985094 0.0073596878 -0.0076610394 -0.011694177 -197.83799 0 1864200 -197.83799 -197.83799 0.016730054 -0.065972543 0.064956839 0.051205866 -197.83799 0 1864300 -197.83799 -197.83799 0.00043419672 0.0021729962 0.0027744813 -0.0036448873 -197.83799 0 1864400 -197.83799 -197.83799 -0.0030954777 -0.00083165572 -0.0090775579 0.00062278058 -197.83799 0 1864500 -197.83799 -197.83799 -0.0026684502 -0.0017283281 -0.0022805566 -0.003996466 -197.83799 0 1864600 -197.83799 -197.83799 -0.00015742613 -0.00014797168 -0.0001659913 -0.00015831541 -197.83799 0 1864645 -197.83799 -197.83799 2.5598231e-06 5.4421282e-06 -1.9151955e-06 4.1525365e-06 -197.83799 0 Loop time of 26.0077 on 1 procs for 1260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.835767703 -197.83799159 -197.83799159 Force two-norm initial, final = 0.571257 3.3728e-08 Force max component initial, final = 0.5152 2.22044e-08 Final line search alpha, max atom move = 1 2.22044e-08 Iterations, force evaluations = 1260 2519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.366 | 23.366 | 23.366 | 0.0 | 89.84 Neigh | 1.1597 | 1.1597 | 1.1597 | 0.0 | 4.46 Comm | 0.42687 | 0.42687 | 0.42687 | 0.0 | 1.64 Output | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.00 Modify | 0.0026903 | 0.0026903 | 0.0026903 | 0.0 | 0.01 Other | | 1.052 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 200 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864645 -197.77597 -197.77597 20.348899 -53.031128 -3.9647922 118.04262 -197.77597 0 1864700 -197.77775 -197.77775 6.6303439 1.5017861 1.8702879 16.518958 -197.77775 0 1864800 -197.77784 -197.77784 0.90939336 2.7414992 1.9310335 -1.9443526 -197.77784 0 1864900 -197.77786 -197.77786 0.1006218 0.18081436 0.097484515 0.023566537 -197.77786 0 1865000 -197.77786 -197.77786 0.12329788 0.12002829 0.11653382 0.13333154 -197.77786 0 1865100 -197.77786 -197.77786 0.13269087 0.058678125 0.06079918 0.2785953 -197.77786 0 1865200 -197.77786 -197.77786 0.1163671 0.057771641 0.062246243 0.22908342 -197.77786 0 1865300 -197.77786 -197.77786 0.11901214 0.066510524 0.070204228 0.22032166 -197.77786 0 1865400 -197.77786 -197.77786 0.056389005 0.16887359 0.014412789 -0.014119363 -197.77786 0 1865500 -197.77786 -197.77786 0.0031699721 -0.014352947 -0.0071866932 0.031049557 -197.77786 0 1865600 -197.77786 -197.77786 -0.0039935554 -0.0069508055 -0.0092904255 0.0042605647 -197.77786 0 1865700 -197.77786 -197.77786 0.0059591461 0.0058836221 0.0028290013 0.009164815 -197.77786 0 1865800 -197.77786 -197.77786 0.00084579016 0.0014133634 0.0013519225 -0.00022791536 -197.77786 0 1865900 -197.77786 -197.77786 4.4443708e-06 -3.0823924e-05 8.3606047e-05 -3.944901e-05 -197.77786 0 1866000 -197.77786 -197.77786 -7.7533313e-06 -7.6423219e-06 4.1525506e-06 -1.9770223e-05 -197.77786 0 1866100 -197.77786 -197.77786 -2.6779008e-07 -1.8108818e-07 -2.0136116e-07 -4.2092092e-07 -197.77786 0 1866169 -197.77786 -197.77786 4.6700806e-10 6.2193224e-09 4.6908379e-09 -9.5091361e-09 -197.77786 0 Loop time of 30.9513 on 1 procs for 1524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.77596996 -197.777857065 -197.777857065 Force two-norm initial, final = 0.535996 7.96681e-11 Force max component initial, final = 0.481489 3.87804e-11 Final line search alpha, max atom move = 1 3.87804e-11 Iterations, force evaluations = 1524 3048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.318 | 28.318 | 28.318 | 0.0 | 91.49 Neigh | 0.939 | 0.939 | 0.939 | 0.0 | 3.03 Comm | 0.48675 | 0.48675 | 0.48675 | 0.0 | 1.57 Output | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.00 Modify | 0.0032227 | 0.0032227 | 0.0032227 | 0.0 | 0.01 Other | | 1.203 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 156 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 : 1866169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866169 -197.80545 -197.80545 -9.2247887 3.0687533 22.602196 -53.345315 -197.80545 0 1866200 -197.80581 -197.80581 0.16522549 0.4727873 -1.0940801 1.1169693 -197.80581 0 1866300 -197.80585 -197.80585 -0.71451515 -0.16649056 -0.68517512 -1.2918798 -197.80585 0 1866400 -197.80585 -197.80585 -0.00022140369 0.014172005 0.074638355 -0.089474571 -197.80585 0 1866500 -197.80585 -197.80585 0.15047344 0.1797458 -0.0018072056 0.27348172 -197.80585 0 1866600 -197.80585 -197.80585 -0.040559509 -0.074826401 -0.049117181 0.0022650557 -197.80585 0 1866700 -197.80585 -197.80585 -0.025120446 -0.030793948 -0.030700823 -0.013866567 -197.80585 0 1866800 -197.80585 -197.80585 -0.034680982 -0.060904448 -0.077042598 0.033904099 -197.80585 0 1866900 -197.80585 -197.80585 -0.12965929 -0.089967873 -0.15200693 -0.14700307 -197.80585 0 1867000 -197.80585 -197.80585 -0.089489468 -0.078473828 -0.12910761 -0.060886968 -197.80585 0 1867100 -197.80585 -197.80585 0.0090579697 0.012223201 0.0020197687 0.01293094 -197.80585 0 1867200 -197.80585 -197.80585 0.0036039216 0.012796582 -0.0088582337 0.0068734163 -197.80585 0 1867300 -197.80585 -197.80585 0.00066765442 -0.00068426397 0.00085977824 0.001827449 -197.80585 0 1867339 -197.80585 -197.80585 -0.00057158653 0.0011239388 0.00026436404 -0.0031030625 -197.80585 0 Loop time of 23.816 on 1 procs for 1170 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.805454215 -197.805850797 -197.805850797 Force two-norm initial, final = 0.240206 1.41322e-05 Force max component initial, final = 0.217639 1.26609e-05 Final line search alpha, max atom move = 1 1.26609e-05 Iterations, force evaluations = 1170 2339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.794 | 21.794 | 21.794 | 0.0 | 91.51 Neigh | 0.62714 | 0.62714 | 0.62714 | 0.0 | 2.63 Comm | 0.38305 | 0.38305 | 0.38305 | 0.0 | 1.61 Output | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.00 Modify | 0.0025392 | 0.0025392 | 0.0025392 | 0.0 | 0.01 Other | | 1.008 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1867339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867339 -197.75291 -197.75291 17.604154 -48.927768 0.11405001 101.62618 -197.75291 0 1867400 -197.75421 -197.75421 2.1473702 -0.74965944 2.0689362 5.1228337 -197.75421 0 1867500 -197.75428 -197.75428 0.13504861 -1.2885605 0.6658004 1.0279059 -197.75428 0 1867600 -197.7543 -197.7543 -0.39802936 -0.37477245 -0.34314338 -0.47617226 -197.7543 0 1867700 -197.7543 -197.7543 -0.26369283 -0.42564714 -0.14237675 -0.22305461 -197.7543 0 1867800 -197.7543 -197.7543 0.011978934 0.0046202516 0.010168417 0.021148135 -197.7543 0 1867900 -197.7543 -197.7543 0.0048449597 -0.0029629499 -0.0027628913 0.02026072 -197.7543 0 1868000 -197.7543 -197.7543 0.012432065 0.028039134 -0.023309642 0.032566704 -197.7543 0 1868100 -197.7543 -197.7543 0.00033665903 0.0021102061 0.0018248014 -0.0029250304 -197.7543 0 1868200 -197.7543 -197.7543 0.00092868377 -0.0048729264 -0.0020095526 0.0096685303 -197.7543 0 1868300 -197.7543 -197.7543 -0.00070304047 -2.2158118e-05 -0.00022126004 -0.0018657032 -197.7543 0 1868400 -197.7543 -197.7543 -1.360925e-05 3.7720758e-05 -6.2692222e-05 -1.5856284e-05 -197.7543 0 1868500 -197.7543 -197.7543 9.6328565e-06 -1.2417715e-05 1.9369257e-05 2.1947027e-05 -197.7543 0 1868600 -197.7543 -197.7543 -1.3838423e-06 -1.6429127e-06 -3.5119018e-06 1.0032875e-06 -197.7543 0 1868700 -197.7543 -197.7543 2.2759456e-06 1.8435052e-06 9.4259851e-07 4.041733e-06 -197.7543 0 1868800 -197.7543 -197.7543 -6.9506177e-08 2.0338861e-07 5.0652635e-08 -4.6255977e-07 -197.7543 0 1868900 -197.7543 -197.7543 1.7531752e-09 2.9335325e-09 1.3414167e-09 9.8457654e-10 -197.7543 0 1869000 -197.7543 -197.7543 -1.1287881e-09 -2.3592108e-09 2.952555e-09 -3.9797085e-09 -197.7543 0 1869009 -197.7543 -197.7543 3.7938861e-10 -9.0525517e-10 6.3740544e-10 1.4060155e-09 -197.7543 0 Loop time of 34.2243 on 1 procs for 1670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.752911612 -197.75429933 -197.75429933 Force two-norm initial, final = 0.466749 7.50936e-12 Force max component initial, final = 0.414574 5.73487e-12 Final line search alpha, max atom move = 1 5.73487e-12 Iterations, force evaluations = 1670 3339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.576 | 31.576 | 31.576 | 0.0 | 92.26 Neigh | 1.0261 | 1.0261 | 1.0261 | 0.0 | 3.00 Comm | 0.49184 | 0.49184 | 0.49184 | 0.0 | 1.44 Output | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.00 Modify | 0.0036099 | 0.0036099 | 0.0036099 | 0.0 | 0.01 Other | | 1.126 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 224 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1869009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1869009 -197.71041 -197.71041 13.850628 -43.239889 0.18494583 84.606828 -197.71041 0 1869100 -197.71134 -197.71134 -1.385917 -4.6385054 -1.7615343 2.2422888 -197.71134 0 1869200 -197.71136 -197.71136 0.52090883 0.75375759 0.82076132 -0.011792414 -197.71136 0 1869300 -197.71136 -197.71136 -0.2080388 -0.11390379 -0.12379329 -0.38641932 -197.71136 0 1869400 -197.71136 -197.71136 -0.22913021 -0.27174901 0.021474776 -0.43711641 -197.71136 0 1869500 -197.71136 -197.71136 -0.022097656 -0.056535047 -0.059185806 0.049427884 -197.71136 0 1869600 -197.71136 -197.71136 -0.063453777 0.024881371 -0.032697235 -0.18254547 -197.71136 0 1869700 -197.71136 -197.71136 -0.011818788 -0.0050500707 -0.01055951 -0.019846784 -197.71136 0 1869800 -197.71136 -197.71136 -0.0148203 -0.022861189 -0.026075606 0.0044758936 -197.71136 0 1869900 -197.71136 -197.71136 -0.0024851088 0.0032786651 0.0017924871 -0.012526479 -197.71136 0 1870000 -197.71136 -197.71136 9.6942738e-05 -0.00035850312 -0.00037313535 0.0010224667 -197.71136 0 1870100 -197.71136 -197.71136 2.5968082e-06 1.6140447e-05 0.00018986135 -0.00019821137 -197.71136 0 1870200 -197.71136 -197.71136 -2.5789609e-08 -3.2888666e-08 -2.4642457e-08 -1.9837704e-08 -197.71136 0 1870230 -197.71136 -197.71136 1.9478221e-09 1.8241883e-09 -8.8484778e-10 4.9041257e-09 -197.71136 0 Loop time of 24.7693 on 1 procs for 1221 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.710409143 -197.71136402 -197.71136402 Force two-norm initial, final = 0.393109 2.97312e-11 Force max component initial, final = 0.34521 2.00072e-11 Final line search alpha, max atom move = 1 2.00072e-11 Iterations, force evaluations = 1221 2441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.683 | 22.683 | 22.683 | 0.0 | 91.58 Neigh | 0.53479 | 0.53479 | 0.53479 | 0.0 | 2.16 Comm | 0.39911 | 0.39911 | 0.39911 | 0.0 | 1.61 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.022938 | 0.022938 | 0.022938 | 0.0 | 0.09 Other | | 1.129 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 110 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870230 -197.67783 -197.67783 11.867839 -30.781429 0.65351177 65.731435 -197.67783 0 1870300 -197.67836 -197.67836 2.019325 4.0762167 0.32989185 1.6518663 -197.67836 0 1870400 -197.67839 -197.67839 -1.1969987 0.0051633171 -2.910056 -0.6861035 -197.67839 0 1870500 -197.6784 -197.6784 -0.54529906 -0.38152094 -0.083904432 -1.1704718 -197.6784 0 1870600 -197.6784 -197.6784 0.1288477 0.20000373 0.069286038 0.11725332 -197.6784 0 1870700 -197.6784 -197.6784 0.096544972 0.16078678 0.041392788 0.087455352 -197.6784 0 1870800 -197.6784 -197.6784 -0.060985069 -0.053711625 -0.051531359 -0.077712224 -197.6784 0 1870900 -197.6784 -197.6784 0.0035395863 -0.0018813614 -0.001347915 0.013848035 -197.6784 0 1871000 -197.6784 -197.6784 0.0020392421 0.00068766429 0.0017052585 0.0037248035 -197.6784 0 1871100 -197.6784 -197.6784 -0.0016901476 0.0039287832 0.00075265307 -0.0097518792 -197.6784 0 1871158 -197.6784 -197.6784 0.004082405 0.0040717608 0.0074815954 0.00069385883 -197.6784 0 Loop time of 19.4906 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.677829767 -197.678397226 -197.678397226 Force two-norm initial, final = 0.300413 3.49249e-05 Force max component initial, final = 0.268236 3.05331e-05 Final line search alpha, max atom move = 1 3.05331e-05 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.225 | 17.225 | 17.225 | 0.0 | 88.38 Neigh | 1.0055 | 1.0055 | 1.0055 | 0.0 | 5.16 Comm | 0.35161 | 0.35161 | 0.35161 | 0.0 | 1.80 Output | 0.012636 | 0.012636 | 0.012636 | 0.0 | 0.06 Modify | 0.0020075 | 0.0020075 | 0.0020075 | 0.0 | 0.01 Other | | 0.8938 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 186 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 : 1871158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871158 -197.65612 -197.65612 8.4792959 -20.167531 1.2620329 44.343386 -197.65612 0 1871200 -197.65636 -197.65636 1.3909208 2.308714 2.4399371 -0.57588873 -197.65636 0 1871300 -197.65638 -197.65638 -1.6022645 -1.2855587 -1.4616445 -2.0595903 -197.65638 0 1871400 -197.65638 -197.65638 -0.017041331 0.39781611 0.35325504 -0.80219515 -197.65638 0 1871500 -197.65638 -197.65638 0.15709595 0.26164101 0.25419446 -0.044547598 -197.65638 0 1871600 -197.65638 -197.65638 0.00071815962 0.019984932 0.0226505 -0.040480954 -197.65638 0 1871700 -197.65638 -197.65638 9.4132821e-05 -0.035716077 0.017451583 0.018546893 -197.65638 0 1871800 -197.65638 -197.65638 0.0026675774 0.0050327143 0.0031960154 -0.00022599745 -197.65638 0 1871900 -197.65638 -197.65638 -0.00029693927 0.00033303337 2.6864593e-05 -0.0012507158 -197.65638 0 1871932 -197.65638 -197.65638 -0.0033805763 0.0027662725 -0.0017921528 -0.011115849 -197.65638 0 Loop time of 16.1452 on 1 procs for 774 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.656122834 -197.65638223 -197.65638223 Force two-norm initial, final = 0.201727 4.76093e-05 Force max component initial, final = 0.180979 4.53651e-05 Final line search alpha, max atom move = 1 4.53651e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.498 | 14.498 | 14.498 | 0.0 | 89.80 Neigh | 0.68482 | 0.68482 | 0.68482 | 0.0 | 4.24 Comm | 0.23003 | 0.23003 | 0.23003 | 0.0 | 1.42 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.0016627 | 0.0016627 | 0.0016627 | 0.0 | 0.01 Other | | 0.7299 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 138 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 : 1871932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871932 -197.64579 -197.64579 4.148072 -10.211921 1.2338353 21.422302 -197.64579 0 1872000 -197.64585 -197.64585 -0.039883016 -0.012615223 -0.32751691 0.22048308 -197.64585 0 1872100 -197.64585 -197.64585 0.1049017 0.13701122 0.13672309 0.040970803 -197.64585 0 1872200 -197.64585 -197.64585 -0.00094743188 0.012469453 0.011110198 -0.026421947 -197.64585 0 1872300 -197.64585 -197.64585 0.010401914 0.011070206 0.011874527 0.0082610072 -197.64585 0 1872400 -197.64585 -197.64585 0.012138418 0.033563627 0.0092156444 -0.0063640185 -197.64585 0 1872500 -197.64585 -197.64585 0.0062536405 -0.00054026988 0.0028158377 0.016485354 -197.64585 0 1872600 -197.64585 -197.64585 -0.00054833224 -0.0047626254 -0.0036994779 0.0068171066 -197.64585 0 1872638 -197.64585 -197.64585 8.8604675e-07 -5.7665128e-05 5.3742761e-05 6.580507e-06 -197.64585 0 Loop time of 14.261 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.645786175 -197.645850389 -197.645850389 Force two-norm initial, final = 0.0984317 2.69824e-06 Force max component initial, final = 0.0874391 6.53692e-07 Final line search alpha, max atom move = 0.5 3.26846e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.359 | 13.359 | 13.359 | 0.0 | 93.68 Neigh | 0.21103 | 0.21103 | 0.21103 | 0.0 | 1.48 Comm | 0.21173 | 0.21173 | 0.21173 | 0.0 | 1.48 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0015428 | 0.0015428 | 0.0015428 | 0.0 | 0.01 Other | | 0.4769 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 1872638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1872638 -197.64707 -197.64707 -0.75883358 0.26352065 0.050707577 -2.590729 -197.64707 0 1872700 -197.64707 -197.64707 -0.44130182 0.0540783 -0.90969587 -0.46828787 -197.64707 0 1872800 -197.64708 -197.64708 0.028601456 0.3445336 0.065298399 -0.32402763 -197.64708 0 1872900 -197.64708 -197.64708 0.011048683 0.00089656295 0.0009990218 0.031250463 -197.64708 0 1873000 -197.64708 -197.64708 -0.038990235 -0.091674758 0.0045598084 -0.029855754 -197.64708 0 1873100 -197.64708 -197.64708 0.056448143 0.070178997 0.040550074 0.058615357 -197.64708 0 1873200 -197.64708 -197.64708 0.002091288 0.0027700392 0.0024444623 0.0010593626 -197.64708 0 1873300 -197.64708 -197.64708 9.7124967e-05 -2.0712736e-05 0.00014011743 0.0001719702 -197.64708 0 1873349 -197.64708 -197.64708 4.9620864e-07 -2.1993951e-05 1.2914707e-05 1.056787e-05 -197.64708 0 Loop time of 14.176 on 1 procs for 711 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 = -197.647068554 -197.647075413 -197.647075413 Force two-norm initial, final = 0.0118788 6.10432e-07 Force max component initial, final = 0.010575 1.10084e-07 Final line search alpha, max atom move = 0.5 5.50422e-08 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.373 | 13.373 | 13.373 | 0.0 | 94.34 Neigh | 0.031775 | 0.031775 | 0.031775 | 0.0 | 0.22 Comm | 0.15556 | 0.15556 | 0.15556 | 0.0 | 1.10 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.013901 | 0.013901 | 0.013901 | 0.0 | 0.10 Other | | 0.6012 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 1873349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873349 -197.65988 -197.65988 -4.5483454 12.34236 -0.5931768 -25.394219 -197.65988 0 1873400 -197.65996 -197.65996 -0.47627049 -1.2251109 -0.36643669 0.16273616 -197.65996 0 1873500 -197.65997 -197.65997 2.1965698 3.0129795 2.0512448 1.525485 -197.65997 0 1873600 -197.65997 -197.65997 -0.061404526 0.10369013 -0.13843441 -0.1494693 -197.65997 0 1873700 -197.65997 -197.65997 -0.035322988 -0.045392091 -0.011750848 -0.048826023 -197.65997 0 1873800 -197.65997 -197.65997 -0.0037828968 0.00943932 0.0084323039 -0.029220314 -197.65997 0 1873900 -197.65997 -197.65997 -0.028313884 -0.057788854 -0.072751386 0.045598587 -197.65997 0 1874000 -197.65997 -197.65997 0.0041867368 0.0065695802 0.0061220881 -0.00013145778 -197.65997 0 1874060 -197.65997 -197.65997 -1.8621941e-06 -1.6983639e-06 6.4028218e-05 -6.7916437e-05 -197.65997 0 Loop time of 14.5602 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.659878226 -197.659967411 -197.659967411 Force two-norm initial, final = 0.116903 1.89456e-06 Force max component initial, final = 0.103655 4.19633e-07 Final line search alpha, max atom move = 0.5 2.09816e-07 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.365 | 13.365 | 13.365 | 0.0 | 91.79 Neigh | 0.37943 | 0.37943 | 0.37943 | 0.0 | 2.61 Comm | 0.2154 | 0.2154 | 0.2154 | 0.0 | 1.48 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.013809 | 0.013809 | 0.013809 | 0.0 | 0.09 Other | | 0.5858 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 1874060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874060 -197.68381 -197.68381 -9.607206 20.514563 -1.153425 -48.182756 -197.68381 0 1874100 -197.68409 -197.68409 1.1113676 -1.5838418 2.5157075 2.4022371 -197.68409 0 1874200 -197.68411 -197.68411 -0.60006358 0.81156961 -2.3446634 -0.2670969 -197.68411 0 1874300 -197.68412 -197.68412 -0.20978903 -0.32851718 -0.34735799 0.046508079 -197.68412 0 1874400 -197.68412 -197.68412 -0.022299445 -0.02771912 -0.062280353 0.02310114 -197.68412 0 1874500 -197.68412 -197.68412 0.081430312 -0.0016203605 0.14054751 0.10536379 -197.68412 0 1874600 -197.68412 -197.68412 0.019687952 -0.0090570946 0.0071873758 0.060933576 -197.68412 0 1874700 -197.68412 -197.68412 -0.0048422964 -0.00016514055 -0.0048401063 -0.0095216422 -197.68412 0 1874800 -197.68412 -197.68412 0.00055243064 0.0046297259 -0.00065484577 -0.0023175883 -197.68412 0 1874900 -197.68412 -197.68412 0.0021813202 0.0032111055 0.0033932559 -6.0400811e-05 -197.68412 0 1875000 -197.68412 -197.68412 0.00042072298 -0.0003855343 0.0012169712 0.00043073207 -197.68412 0 1875100 -197.68412 -197.68412 -6.2593384e-05 -0.0005629553 0.00015470159 0.00022047356 -197.68412 0 1875200 -197.68412 -197.68412 3.2908542e-07 1.3773498e-06 -5.9098162e-08 -3.3099534e-07 -197.68412 0 1875300 -197.68412 -197.68412 7.0167808e-12 6.2734636e-11 -1.0418557e-09 1.0001714e-09 -197.68412 0 1875389 -197.68412 -197.68412 -6.5829277e-10 -8.2956637e-10 -5.7791581e-10 -5.6739611e-10 -197.68412 0 Loop time of 26.972 on 1 procs for 1329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.683814735 -197.684119545 -197.684119545 Force two-norm initial, final = 0.216794 5.05897e-12 Force max component initial, final = 0.196663 3.38532e-12 Final line search alpha, max atom move = 1 3.38532e-12 Iterations, force evaluations = 1329 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.91 | 24.91 | 24.91 | 0.0 | 92.36 Neigh | 0.592 | 0.592 | 0.592 | 0.0 | 2.19 Comm | 0.38269 | 0.38269 | 0.38269 | 0.0 | 1.42 Output | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.00 Modify | 0.0030501 | 0.0030501 | 0.0030501 | 0.0 | 0.01 Other | | 1.084 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 106 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 : 1875389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1875389 -197.71835 -197.71835 -11.140279 33.3257 -0.64924918 -66.097288 -197.71835 0 1875400 -197.7188 -197.7188 25.252463 33.100819 10.884359 31.77221 -197.7188 0 1875500 -197.71894 -197.71894 0.1661757 0.65310132 1.7591097 -1.9136839 -197.71894 0 1875600 -197.71895 -197.71895 0.57429317 0.62942135 0.46423117 0.62922699 -197.71895 0 1875700 -197.71896 -197.71896 -0.45546303 -0.2034665 -0.26077564 -0.90214694 -197.71896 0 1875800 -197.71896 -197.71896 -0.048340544 0.018365052 -0.0081292442 -0.15525744 -197.71896 0 1875900 -197.71896 -197.71896 -0.083146364 -0.059288205 -0.062461063 -0.12768982 -197.71896 0 1876000 -197.71896 -197.71896 -0.12094106 -0.06956182 -0.058025135 -0.23523621 -197.71896 0 1876100 -197.71896 -197.71896 0.046687502 -0.0069300541 0.06454692 0.082445639 -197.71896 0 1876200 -197.71896 -197.71896 -0.013143369 -0.0092027935 -0.011032733 -0.01919458 -197.71896 0 1876300 -197.71896 -197.71896 0.0026435159 0.0056950166 0.0043652725 -0.0021297414 -197.71896 0 1876387 -197.71896 -197.71896 -2.259317e-07 -7.9023983e-07 1.1737667e-06 -1.061322e-06 -197.71896 0 Loop time of 20.6307 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.718346593 -197.718956664 -197.718956664 Force two-norm initial, final = 0.306389 4.00281e-07 Force max component initial, final = 0.269755 8.73377e-08 Final line search alpha, max atom move = 0.5 4.36689e-08 Iterations, force evaluations = 998 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.808 | 18.808 | 18.808 | 0.0 | 91.17 Neigh | 0.78554 | 0.78554 | 0.78554 | 0.0 | 3.81 Comm | 0.28844 | 0.28844 | 0.28844 | 0.0 | 1.40 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.002111 | 0.002111 | 0.002111 | 0.0 | 0.01 Other | | 0.746 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 160 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 : 1876387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876387 -197.76249 -197.76249 -13.269213 41.802515 1.5237338 -83.133888 -197.76249 0 1876400 -197.76325 -197.76325 -12.036805 -12.440773 -8.8906387 -14.779004 -197.76325 0 1876500 -197.76344 -197.76344 2.2532747 2.8275788 4.9606779 -1.0284326 -197.76344 0 1876600 -197.76347 -197.76347 0.75497444 0.060367784 1.1426681 1.0618875 -197.76347 0 1876700 -197.76347 -197.76347 0.38472162 0.40291432 0.34271334 0.40853718 -197.76347 0 1876800 -197.76348 -197.76348 -0.066554476 -0.0001691218 -0.10182203 -0.097672274 -197.76348 0 1876900 -197.76348 -197.76348 -0.03444112 -0.06808506 -0.063810971 0.028572669 -197.76348 0 1877000 -197.76348 -197.76348 -0.054923462 -0.11320502 -0.10423613 0.052670759 -197.76348 0 1877100 -197.76348 -197.76348 0.00030570078 -0.0053928058 -0.0016552715 0.0079651796 -197.76348 0 1877200 -197.76348 -197.76348 -0.023275693 0.0015256334 -0.0047724303 -0.066580282 -197.76348 0 1877300 -197.76348 -197.76348 -0.068629654 -0.036222364 -0.040671788 -0.12899481 -197.76348 0 1877400 -197.76348 -197.76348 -0.00081670992 0.0011427489 0.0013664636 -0.0049593423 -197.76348 0 1877430 -197.76348 -197.76348 1.3993103e-06 -4.4498878e-05 4.4119023e-05 4.5777856e-06 -197.76348 0 Loop time of 22.3652 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.762488966 -197.763475446 -197.763475446 Force two-norm initial, final = 0.385214 3.21154e-06 Force max component initial, final = 0.33924 8.00795e-07 Final line search alpha, max atom move = 0.5 4.00398e-07 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.576 | 19.576 | 19.576 | 0.0 | 87.53 Neigh | 1.596 | 1.596 | 1.596 | 0.0 | 7.14 Comm | 0.29008 | 0.29008 | 0.29008 | 0.0 | 1.30 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.0022941 | 0.0022941 | 0.0022941 | 0.0 | 0.01 Other | | 0.9001 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 296 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877430 -197.81487 -197.81487 -17.13727 46.727834 0.49948176 -98.639126 -197.81487 0 1877500 -197.81618 -197.81618 -1.2683886 -10.567771 -1.9365899 8.6991949 -197.81618 0 1877600 -197.81624 -197.81624 -1.101277 -2.242922 -1.765015 0.70410609 -197.81624 0 1877700 -197.81626 -197.81626 -0.48355242 -1.2137007 -2.2730601 2.0361035 -197.81626 0 1877800 -197.81626 -197.81626 0.30382676 -0.072416593 -0.99211286 1.9760097 -197.81626 0 1877900 -197.81627 -197.81627 -0.15603734 -0.2327801 -0.23592103 0.00058910174 -197.81627 0 1878000 -197.81627 -197.81627 -0.094463474 -0.17954586 -0.15029616 0.046451592 -197.81627 0 1878100 -197.81627 -197.81627 -0.19024209 -0.24077265 -0.11865334 -0.21130026 -197.81627 0 1878200 -197.81627 -197.81627 -0.13602695 0.093335738 -0.069617619 -0.43179896 -197.81627 0 1878300 -197.81627 -197.81627 -0.026034406 -0.024542898 -0.023550303 -0.030010015 -197.81627 0 1878400 -197.81627 -197.81627 0.0096509831 0.013809975 0.013613617 0.001529357 -197.81627 0 1878490 -197.81627 -197.81627 -0.00627947 -0.0017099414 -0.0094315929 -0.0076968758 -197.81627 0 Loop time of 23.1844 on 1 procs for 1060 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.814865521 -197.816266192 -197.816266192 Force two-norm initial, final = 0.451817 5.57163e-05 Force max component initial, final = 0.402449 3.84768e-05 Final line search alpha, max atom move = 1 3.84768e-05 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.02 | 20.02 | 20.02 | 0.0 | 86.35 Neigh | 1.8128 | 1.8128 | 1.8128 | 0.0 | 7.82 Comm | 0.36101 | 0.36101 | 0.36101 | 0.0 | 1.56 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.002528 | 0.002528 | 0.002528 | 0.0 | 0.01 Other | | 0.9871 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 374 Dangerous builds = 285 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1878490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878490 -197.87367 -197.87367 -17.811024 51.667804 2.4689561 -107.56983 -197.87367 0 1878500 -197.87484 -197.87484 1.1865381 25.003225 9.7280575 -31.171668 -197.87484 0 1878600 -197.87536 -197.87536 -2.4148925 -1.2714419 -2.6199003 -3.3533354 -197.87536 0 1878700 -197.8754 -197.8754 0.96032451 0.72888013 0.54537051 1.6067229 -197.8754 0 1878800 -197.87542 -197.87542 1.4915779 1.2968681 1.3105333 1.8673324 -197.87542 0 1878900 -197.87542 -197.87542 -0.09458791 0.071159313 -0.32112549 -0.033797556 -197.87542 0 1879000 -197.87542 -197.87542 -0.1140846 -0.15592221 -0.2071458 0.020814202 -197.87542 0 1879100 -197.87542 -197.87542 -0.12106972 -0.24704124 -0.19053324 0.074365325 -197.87542 0 1879200 -197.87542 -197.87542 -0.038053127 -0.0081499074 -0.019388605 -0.086620868 -197.87542 0 1879300 -197.87542 -197.87542 -0.10605235 -0.047866617 -0.060074068 -0.21021636 -197.87542 0 1879400 -197.87542 -197.87542 -0.13199804 -0.080828605 -0.070426944 -0.24473859 -197.87542 0 1879500 -197.87542 -197.87542 -0.075666843 -0.053155772 -0.053141792 -0.12070296 -197.87542 0 1879600 -197.87542 -197.87542 0.0082744787 0.0029996251 0.0035269303 0.018296881 -197.87542 0 1879700 -197.87542 -197.87542 0.0060343498 0.0048704439 0.0019783898 0.011254216 -197.87542 0 1879744 -197.87542 -197.87542 0.0019158069 -0.0012305878 -0.00027353309 0.0072515415 -197.87542 0 Loop time of 27.0699 on 1 procs for 1254 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.873668583 -197.875424608 -197.875424608 Force two-norm initial, final = 0.494238 3.38089e-05 Force max component initial, final = 0.438803 2.95861e-05 Final line search alpha, max atom move = 1 2.95861e-05 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.356 | 23.356 | 23.356 | 0.0 | 86.28 Neigh | 2.1529 | 2.1529 | 2.1529 | 0.0 | 7.95 Comm | 0.51608 | 0.51608 | 0.51608 | 0.0 | 1.91 Output | 0.012849 | 0.012849 | 0.012849 | 0.0 | 0.05 Modify | 0.0027554 | 0.0027554 | 0.0027554 | 0.0 | 0.01 Other | | 1.029 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 370 Dangerous builds = 281 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879744 -197.93643 -197.93643 -18.611272 53.223893 4.235637 -113.29335 -197.93643 0 1879800 -197.93821 -197.93821 7.8180993 8.8185806 2.806272 11.829445 -197.93821 0 1879900 -197.93836 -197.93836 -0.75524951 -3.6194504 3.0299703 -1.6762684 -197.93836 0 1880000 -197.9384 -197.9384 1.1211237 1.4172297 2.281754 -0.33561253 -197.9384 0 1880100 -197.93841 -197.93841 -0.095738306 -0.19938207 -0.019836808 -0.067996043 -197.93841 0 1880200 -197.93841 -197.93841 -0.19890356 -0.33279324 -0.32143199 0.057514546 -197.93841 0 1880300 -197.93841 -197.93841 -0.12767294 -0.24079048 -0.23992392 0.097695591 -197.93841 0 1880400 -197.93841 -197.93841 -0.086136028 -0.17379935 -0.17640676 0.091798026 -197.93841 0 1880500 -197.93841 -197.93841 -0.092929621 -0.16959247 -0.17169026 0.062493862 -197.93841 0 1880600 -197.93842 -197.93842 -0.053449893 -0.11213109 -0.10956895 0.061350363 -197.93842 0 1880700 -197.93842 -197.93842 -0.041949381 -0.085283387 -0.084350974 0.043786218 -197.93842 0 1880800 -197.93842 -197.93842 0.0065809253 0.0068532883 0.00688127 0.0060082176 -197.93842 0 1880900 -197.93842 -197.93842 0.0070833909 0.0047784937 0.014871115 0.0016005635 -197.93842 0 1881000 -197.93842 -197.93842 0.046600493 0.012200419 0.028438755 0.099162305 -197.93842 0 1881100 -197.93842 -197.93842 0.0048494507 -0.0041386306 -0.0025622312 0.021249214 -197.93842 0 1881200 -197.93842 -197.93842 0.00077182514 0.0025098863 0.0090387801 -0.009233191 -197.93842 0 1881300 -197.93842 -197.93842 1.3251249e-06 2.248842e-06 3.9654648e-06 -2.238932e-06 -197.93842 0 1881400 -197.93842 -197.93842 1.4786436e-08 1.0741663e-08 2.4268679e-08 9.348965e-09 -197.93842 0 1881500 -197.93842 -197.93842 -3.5648394e-09 -3.2560609e-09 -7.5564538e-09 1.1799648e-10 -197.93842 0 1881567 -197.93842 -197.93842 -1.27819e-10 -1.6899683e-10 -5.2848764e-10 3.1402748e-10 -197.93842 0 Loop time of 37.9777 on 1 procs for 1823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.936432228 -197.938415131 -197.938415131 Force two-norm initial, final = 0.51864 3.53136e-12 Force max component initial, final = 0.46206 2.15513e-12 Final line search alpha, max atom move = 1 2.15513e-12 Iterations, force evaluations = 1823 3646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.325 | 34.325 | 34.325 | 0.0 | 90.38 Neigh | 1.6095 | 1.6095 | 1.6095 | 0.0 | 4.24 Comm | 0.50157 | 0.50157 | 0.50157 | 0.0 | 1.32 Output | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.00 Modify | 0.0046101 | 0.0046101 | 0.0046101 | 0.0 | 0.01 Other | | 1.536 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 309 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1881567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881567 -198.00018 -198.00018 -20.258186 49.961593 3.4722305 -114.20838 -198.00018 0 1881600 -198.00188 -198.00188 13.379508 14.353675 23.666784 2.1180656 -198.00188 0 1881700 -198.00218 -198.00218 -0.73900771 -1.9322043 -1.885388 1.6005691 -198.00218 0 1881800 -198.00224 -198.00224 1.2843247 0.55782718 1.7875329 1.5076141 -198.00224 0 1881900 -198.00225 -198.00225 -0.16132494 -0.26325318 0.8329854 -1.053707 -198.00225 0 1882000 -198.00225 -198.00225 0.1046032 0.015602708 0.12958485 0.16862203 -198.00225 0 1882100 -198.00225 -198.00225 -0.047953778 -0.0019836437 0.069492032 -0.21136972 -198.00225 0 1882200 -198.00225 -198.00225 -0.042729993 -0.051965491 -0.065785554 -0.010438934 -198.00225 0 1882300 -198.00225 -198.00225 0.035364605 0.073759503 0.068223589 -0.035889275 -198.00225 0 1882400 -198.00225 -198.00225 0.030563318 0.059554978 0.062601456 -0.030466481 -198.00225 0 1882500 -198.00225 -198.00225 0.027490425 0.058473084 0.057149941 -0.033151749 -198.00225 0 1882600 -198.00225 -198.00225 0.018073347 0.044062169 0.043433781 -0.03327591 -198.00225 0 1882700 -198.00225 -198.00225 -0.0032263441 -0.0066744098 -0.00021495878 -0.0027896638 -198.00225 0 1882771 -198.00225 -198.00225 -0.0018068573 -0.0018781312 -0.0017392555 -0.0018031852 -198.00225 0 Loop time of 25.4208 on 1 procs for 1204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.000182595 -198.002246955 -198.002246955 Force two-norm initial, final = 0.516532 1.60543e-05 Force max component initial, final = 0.465696 7.65442e-06 Final line search alpha, max atom move = 1 7.65442e-06 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.764 | 22.764 | 22.764 | 0.0 | 89.55 Neigh | 1.2734 | 1.2734 | 1.2734 | 0.0 | 5.01 Comm | 0.38214 | 0.38214 | 0.38214 | 0.0 | 1.50 Output | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.00 Modify | 0.002846 | 0.002846 | 0.002846 | 0.0 | 0.01 Other | | 0.9983 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 276 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882771 -198.0615 -198.0615 -19.587278 42.709991 7.3128325 -108.78466 -198.0615 0 1882800 -198.06299 -198.06299 2.1006595 -4.8361905 -4.6825446 15.820713 -198.06299 0 1882900 -198.06328 -198.06328 1.0607191 3.879159 4.5380262 -5.235028 -198.06328 0 1883000 -198.06338 -198.06338 -0.24329515 -0.2203221 -1.2425884 0.73302504 -198.06338 0 1883100 -198.06341 -198.06341 0.13074348 0.5384665 0.36797783 -0.5142139 -198.06341 0 1883200 -198.06341 -198.06341 1.1350536 0.77916758 1.8562268 0.76976633 -198.06341 0 1883300 -198.06341 -198.06341 0.17182839 0.28436752 0.28641742 -0.055299773 -198.06341 0 1883400 -198.06341 -198.06341 0.14914783 0.26969383 0.26611308 -0.088363423 -198.06341 0 1883500 -198.06341 -198.06341 0.30926637 0.38637632 0.41483627 0.12658653 -198.06341 0 1883600 -198.06341 -198.06341 0.11359884 0.19587549 0.1870872 -0.04216616 -198.06341 0 1883700 -198.06341 -198.06341 0.12357492 0.3892561 0.30432699 -0.32285835 -198.06341 0 1883800 -198.06341 -198.06341 0.014177091 0.068208253 0.14017918 -0.16585616 -198.06341 0 1883900 -198.06341 -198.06341 0.081271305 0.1463759 0.12716027 -0.029722259 -198.06341 0 1884000 -198.06341 -198.06341 0.049896897 0.095786337 0.099298496 -0.045394144 -198.06341 0 1884100 -198.06341 -198.06341 0.061461023 0.11322462 0.1186871 -0.047528655 -198.06341 0 1884200 -198.06341 -198.06341 0.0087432345 0.0015959816 -0.014172527 0.038806249 -198.06341 0 1884300 -198.06341 -198.06341 -0.021570215 0.030718176 0.0067857117 -0.10221453 -198.06341 0 1884400 -198.06341 -198.06341 0.014808505 0.020478971 0.010383475 0.013563069 -198.06341 0 1884500 -198.06341 -198.06341 -0.0018727447 -0.0027724398 -0.00092298061 -0.0019228138 -198.06341 0 1884554 -198.06341 -198.06341 -4.2163665e-06 -3.2315626e-05 1.4484542e-05 5.1819841e-06 -198.06341 0 Loop time of 37.3461 on 1 procs for 1783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.061504759 -198.063408662 -198.063408662 Force two-norm initial, final = 0.485146 2.65227e-06 Force max component initial, final = 0.443489 6.03623e-07 Final line search alpha, max atom move = 0.5 3.01811e-07 Iterations, force evaluations = 1783 3566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.369 | 33.369 | 33.369 | 0.0 | 89.35 Neigh | 1.8695 | 1.8695 | 1.8695 | 0.0 | 5.01 Comm | 0.52506 | 0.52506 | 0.52506 | 0.0 | 1.41 Output | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.00 Modify | 0.0040505 | 0.0040505 | 0.0040505 | 0.0 | 0.01 Other | | 1.577 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 344 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884554 -198.11631 -198.11631 -18.606225 31.823909 10.507714 -98.150299 -198.11631 0 1884600 -198.11767 -198.11767 4.8927737 1.384437 14.148187 -0.85430293 -198.11767 0 1884700 -198.1178 -198.1178 -1.5023683 1.2592975 -3.7197642 -2.0466381 -198.1178 0 1884800 -198.11783 -198.11783 1.010272 0.32328206 2.4337376 0.27379646 -198.11783 0 1884900 -198.11784 -198.11784 0.71910113 -0.40404298 0.2928062 2.2685402 -198.11784 0 1885000 -198.11785 -198.11785 0.38992509 0.32472975 0.52957561 0.3154699 -198.11785 0 1885100 -198.11785 -198.11785 -0.088867014 -0.13563692 -0.15731948 0.02635536 -198.11785 0 1885200 -198.11785 -198.11785 -0.31755177 -0.42339886 -0.42777028 -0.10148617 -198.11785 0 1885300 -198.11785 -198.11785 -0.014363548 -0.0090379808 0.0050907453 -0.039143408 -198.11785 0 1885400 -198.11785 -198.11785 -0.030970337 0.026654174 -0.067649812 -0.051915373 -198.11785 0 1885500 -198.11785 -198.11785 0.025705549 0.0039513931 -0.0020074544 0.075172709 -198.11785 0 1885600 -198.11785 -198.11785 0.019104845 0.027155139 0.025263388 0.0048960079 -198.11785 0 1885700 -198.11785 -198.11785 -9.9497555e-06 -1.2298474e-05 -4.3808661e-06 -1.3169927e-05 -198.11785 0 1885727 -198.11785 -198.11785 3.6172801e-05 6.0957283e-05 2.015752e-05 2.7403599e-05 -198.11785 0 Loop time of 24.9182 on 1 procs for 1173 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.116309401 -198.11785014 -198.11785014 Force two-norm initial, final = 0.429743 3.07613e-07 Force max component initial, final = 0.400071 2.48376e-07 Final line search alpha, max atom move = 1 2.48376e-07 Iterations, force evaluations = 1173 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.902 | 21.902 | 21.902 | 0.0 | 87.89 Neigh | 1.4882 | 1.4882 | 1.4882 | 0.0 | 5.97 Comm | 0.44178 | 0.44178 | 0.44178 | 0.0 | 1.77 Output | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.00 Modify | 0.015605 | 0.015605 | 0.015605 | 0.0 | 0.06 Other | | 1.07 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 256 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1885727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885727 -198.16066 -198.16066 -15.154345 19.184672 15.372129 -80.019837 -198.16066 0 1885800 -198.1616 -198.1616 -1.9735934 -3.9862676 -0.1378372 -1.7966753 -198.1616 0 1885900 -198.16165 -198.16165 -0.71543205 -1.2556734 -0.79984753 -0.090775222 -198.16165 0 1886000 -198.16167 -198.16167 -0.74337211 -0.90757857 -0.94956203 -0.37297571 -198.16167 0 1886100 -198.16167 -198.16167 -0.11217371 0.053965555 -0.027453891 -0.3630328 -198.16167 0 1886200 -198.16167 -198.16167 -0.0011643578 -0.023329571 0.047102624 -0.027266127 -198.16167 0 1886300 -198.16167 -198.16167 0.10678495 -0.069770533 0.13482057 0.25530481 -198.16167 0 1886400 -198.16167 -198.16167 -0.0033422778 -0.00074956756 -0.00051874167 -0.0087585243 -198.16167 0 1886500 -198.16167 -198.16167 -0.00094423902 0.00086486466 -0.0022554247 -0.001442157 -198.16167 0 1886540 -198.16167 -198.16167 -4.5461007e-06 -5.9246375e-06 -3.2317674e-06 -4.4818972e-06 -198.16167 0 Loop time of 16.8818 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.160661684 -198.161668051 -198.161668051 Force two-norm initial, final = 0.346836 7.86788e-08 Force max component initial, final = 0.32614 2.41404e-08 Final line search alpha, max atom move = 0.5 1.20702e-08 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.219 | 15.219 | 15.219 | 0.0 | 90.15 Neigh | 0.70061 | 0.70061 | 0.70061 | 0.0 | 4.15 Comm | 0.27484 | 0.27484 | 0.27484 | 0.0 | 1.63 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.018143 | 0.018143 | 0.018143 | 0.0 | 0.11 Other | | 0.669 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 147 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 : 1886540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886540 -198.19121 -198.19121 -9.4327119 3.1414384 20.009685 -51.449259 -198.19121 0 1886600 -198.19165 -198.19165 -1.0297943 -1.88197 0.52632557 -1.7337386 -198.19165 0 1886700 -198.19167 -198.19167 -0.076862629 -0.37334377 -0.12858758 0.27134346 -198.19167 0 1886800 -198.19168 -198.19168 -0.36984545 -0.72626715 -0.65017227 0.26690307 -198.19168 0 1886900 -198.19168 -198.19168 0.63585277 0.32215262 -0.14861961 1.7340253 -198.19168 0 1887000 -198.19168 -198.19168 -0.016422161 0.0085778939 0.029450654 -0.087295031 -198.19168 0 1887100 -198.19168 -198.19168 0.010427269 -0.0018369386 0.023470963 0.0096477829 -198.19168 0 1887200 -198.19168 -198.19168 0.00027048711 -0.00078973878 -0.0015687809 0.003169981 -198.19168 0 1887300 -198.19168 -198.19168 -0.0071391964 -0.0099357051 -0.004484954 -0.0069969302 -198.19168 0 1887400 -198.19168 -198.19168 -2.7709996e-06 -1.7595845e-05 -1.5262282e-05 2.4545127e-05 -198.19168 0 1887456 -198.19168 -198.19168 1.479e-08 1.6348407e-07 -2.6698118e-07 1.4786711e-07 -198.19168 0 Loop time of 18.6057 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.191206704 -198.191677549 -198.191677549 Force two-norm initial, final = 0.229401 8.3561e-09 Force max component initial, final = 0.209664 1.85737e-09 Final line search alpha, max atom move = 0.5 9.28683e-10 Iterations, force evaluations = 916 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.957 | 16.957 | 16.957 | 0.0 | 91.14 Neigh | 0.57359 | 0.57359 | 0.57359 | 0.0 | 3.08 Comm | 0.28706 | 0.28706 | 0.28706 | 0.0 | 1.54 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.014283 | 0.014283 | 0.014283 | 0.0 | 0.08 Other | | 0.7736 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 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 : 1887456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1887456 -198.20598 -198.20598 -3.3954499 -12.136126 24.744623 -22.794847 -198.20598 0 1887500 -198.20609 -198.20609 0.54158603 1.425443 -0.91334679 1.1126619 -198.20609 0 1887600 -198.20609 -198.20609 -0.2879359 -0.42273379 -0.058656101 -0.3824178 -198.20609 0 1887700 -198.20609 -198.20609 0.22748865 0.12338567 0.13477185 0.42430844 -198.20609 0 1887800 -198.20609 -198.20609 0.10402187 0.084611643 0.079760886 0.1476931 -198.20609 0 1887900 -198.20609 -198.20609 0.015271537 -0.11692547 0.080702755 0.082037326 -198.20609 0 1888000 -198.20609 -198.20609 0.0077928054 -0.07488645 -0.016249625 0.11451449 -198.20609 0 1888100 -198.20609 -198.20609 0.00015245573 0.0015497214 -0.0016278178 0.00053546359 -198.20609 0 1888169 -198.20609 -198.20609 1.7937294e-06 1.7535611e-06 1.8619664e-06 1.7656606e-06 -198.20609 0 Loop time of 14.2246 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.205976302 -198.206094638 -198.206094638 Force two-norm initial, final = 0.147306 3.79734e-08 Force max component initial, final = 0.100829 8.67296e-09 Final line search alpha, max atom move = 0.5 4.33648e-09 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.281 | 13.281 | 13.281 | 0.0 | 93.37 Neigh | 0.19117 | 0.19117 | 0.19117 | 0.0 | 1.34 Comm | 0.19481 | 0.19481 | 0.19481 | 0.0 | 1.37 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.013801 | 0.013801 | 0.013801 | 0.0 | 0.10 Other | | 0.5432 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1888169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888169 -198.20486 -198.20486 0.1254288 -30.397514 28.435254 2.3385466 -198.20486 0 1888200 -198.20489 -198.20489 0.87883768 0.95775361 0.12360009 1.5551593 -198.20489 0 1888300 -198.20489 -198.20489 -0.21097028 -0.087609232 -0.12605394 -0.41924767 -198.20489 0 1888400 -198.20489 -198.20489 0.11842099 0.19195869 0.21665985 -0.053355561 -198.20489 0 1888500 -198.20489 -198.20489 -0.13121075 -0.090054816 -0.087843471 -0.21573397 -198.20489 0 1888600 -198.20489 -198.20489 0.011886944 0.0023224883 -0.011051263 0.044389608 -198.20489 0 1888700 -198.20489 -198.20489 0.2034944 0.47160154 -0.17776846 0.31665011 -198.20489 0 1888800 -198.20489 -198.20489 -0.00106305 -0.052069424 -0.050992836 0.09987311 -198.20489 0 1888822 -198.20489 -198.20489 -0.00050819639 0.0010269033 0.00016861011 -0.0027201026 -198.20489 0 Loop time of 12.7992 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.204857503 -198.204890343 -198.204890343 Force two-norm initial, final = 0.169995 1.61172e-05 Force max component initial, final = 0.123859 1.10834e-05 Final line search alpha, max atom move = 1 1.10834e-05 Iterations, force evaluations = 653 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.076 | 12.076 | 12.076 | 0.0 | 94.35 Neigh | 0.023642 | 0.023642 | 0.023642 | 0.0 | 0.18 Comm | 0.22011 | 0.22011 | 0.22011 | 0.0 | 1.72 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0014033 | 0.0014033 | 0.0014033 | 0.0 | 0.01 Other | | 0.4773 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1888822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888822 -198.18944 -198.18944 6.0349907 -42.30764 30.959232 29.45338 -198.18944 0 1888900 -198.18962 -198.18962 3.1105458 1.1688086 4.5354603 3.6273683 -198.18962 0 1889000 -198.18963 -198.18963 0.18607452 0.018298278 -0.019215293 0.55914058 -198.18963 0 1889100 -198.18963 -198.18963 0.30637627 0.086197362 0.11669693 0.71623452 -198.18963 0 1889200 -198.18963 -198.18963 0.11351896 0.25719845 0.59510241 -0.51174398 -198.18963 0 1889300 -198.18963 -198.18963 0.12610646 0.22596482 0.20997653 -0.057621958 -198.18963 0 1889400 -198.18963 -198.18963 0.17958638 0.32775726 0.31205834 -0.10105644 -198.18963 0 1889500 -198.18963 -198.18963 0.11553032 0.21921461 0.23307178 -0.10569542 -198.18963 0 1889600 -198.18963 -198.18963 0.086056976 0.085551532 0.066362408 0.10625699 -198.18963 0 1889700 -198.18963 -198.18963 0.018330051 0.018974895 0.0046586778 0.03135658 -198.18963 0 1889800 -198.18963 -198.18963 0.0077867939 0.011915159 0.0099264925 0.0015187303 -198.18963 0 1889900 -198.18963 -198.18963 0.05785043 0.10492003 0.056254742 0.012376518 -198.18963 0 1890000 -198.18963 -198.18963 0.00026616001 7.3770786e-05 0.00047252364 0.00025218559 -198.18963 0 1890100 -198.18963 -198.18963 1.4802064e-07 -7.0718568e-07 -8.7341355e-07 2.0246611e-06 -198.18963 0 1890200 -198.18963 -198.18963 2.5983961e-08 3.1171047e-08 2.7961919e-08 1.8818916e-08 -198.18963 0 1890300 -198.18963 -198.18963 -3.3219692e-08 -7.4583281e-08 1.2667763e-08 -3.7743557e-08 -198.18963 0 1890315 -198.18963 -198.18963 3.058758e-09 1.1620406e-08 -4.4549004e-09 2.0107681e-09 -198.18963 0 Loop time of 29.8617 on 1 procs for 1493 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.189439003 -198.189630984 -198.189630984 Force two-norm initial, final = 0.246106 5.29869e-11 Force max component initial, final = 0.172389 4.73635e-11 Final line search alpha, max atom move = 1 4.73635e-11 Iterations, force evaluations = 1493 2986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.789 | 27.789 | 27.789 | 0.0 | 93.06 Neigh | 0.26604 | 0.26604 | 0.26604 | 0.0 | 0.89 Comm | 0.44288 | 0.44288 | 0.44288 | 0.0 | 1.48 Output | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.00 Modify | 0.0034845 | 0.0034845 | 0.0034845 | 0.0 | 0.01 Other | | 1.36 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890315 -198.16287 -198.16287 6.9312884 -57.227099 31.855236 46.165728 -198.16287 0 1890400 -198.16327 -198.16327 2.0561296 -1.8759257 3.3329888 4.7113258 -198.16327 0 1890500 -198.16328 -198.16328 0.98514252 0.70846272 1.3702085 0.87675631 -198.16328 0 1890600 -198.16329 -198.16329 0.12265824 0.10726661 0.095186891 0.16552121 -198.16329 0 1890700 -198.16329 -198.16329 0.040525384 0.052433182 0.038894116 0.030248855 -198.16329 0 1890800 -198.16329 -198.16329 0.023752439 0.041414071 0.042469434 -0.01262619 -198.16329 0 1890900 -198.16329 -198.16329 -0.012985917 -0.039842898 -0.038185497 0.039070644 -198.16329 0 1891000 -198.16329 -198.16329 -0.0049787782 -0.0078373494 -0.0047491685 -0.0023498168 -198.16329 0 1891100 -198.16329 -198.16329 8.8485511e-05 0.00011702316 8.3708945e-05 6.4724424e-05 -198.16329 0 1891200 -198.16329 -198.16329 -2.9833584e-05 0.00019005361 -1.4211165e-06 -0.00027813324 -198.16329 0 1891300 -198.16329 -198.16329 -5.5725324e-06 -6.7670255e-06 -9.06486e-06 -8.857118e-07 -198.16329 0 1891400 -198.16329 -198.16329 7.4962499e-09 2.0243264e-08 -1.0690943e-07 1.0915492e-07 -198.16329 0 1891500 -198.16329 -198.16329 5.129634e-11 -5.9531435e-10 1.0453168e-09 -2.9611347e-10 -198.16329 0 1891559 -198.16329 -198.16329 5.7514003e-10 1.5402765e-09 -1.7260972e-10 3.5775334e-10 -198.16329 0 Loop time of 25.3831 on 1 procs for 1244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.162873108 -198.163285477 -198.163285477 Force two-norm initial, final = 0.328781 7.44508e-12 Force max component initial, final = 0.233172 6.27843e-12 Final line search alpha, max atom move = 1 6.27843e-12 Iterations, force evaluations = 1244 2487 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.326 | 23.326 | 23.326 | 0.0 | 91.90 Neigh | 0.7411 | 0.7411 | 0.7411 | 0.0 | 2.92 Comm | 0.46347 | 0.46347 | 0.46347 | 0.0 | 1.83 Output | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.00 Modify | 0.031412 | 0.031412 | 0.031412 | 0.0 | 0.12 Other | | 0.82 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 128 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 : 1891559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891559 -198.12891 -198.12891 10.204446 -62.630958 32.159396 61.084901 -198.12891 0 1891600 -198.1295 -198.1295 4.1167331 9.0556709 -6.1323969 9.4269252 -198.1295 0 1891700 -198.12956 -198.12956 0.40525975 -0.68760459 0.71999684 1.183387 -198.12956 0 1891800 -198.12956 -198.12956 -0.14184463 0.19629632 -0.01533664 -0.60649358 -198.12956 0 1891900 -198.12956 -198.12956 -0.082671755 0.09397601 0.075617782 -0.41760906 -198.12956 0 1892000 -198.12956 -198.12956 -0.051626407 0.0058726218 -0.059804922 -0.10094692 -198.12956 0 1892100 -198.12956 -198.12956 0.0049531793 -0.0010170137 0.0026401038 0.013236448 -198.12956 0 1892192 -198.12956 -198.12956 -0.0018303353 -0.0062216096 -0.014063596 0.0147942 -198.12956 0 Loop time of 13.2194 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.128909157 -198.129560514 -198.129560514 Force two-norm initial, final = 0.383055 8.70619e-05 Force max component initial, final = 0.255204 6.02737e-05 Final line search alpha, max atom move = 1 6.02737e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.002 | 12.002 | 12.002 | 0.0 | 90.79 Neigh | 0.61003 | 0.61003 | 0.61003 | 0.0 | 4.61 Comm | 0.15203 | 0.15203 | 0.15203 | 0.0 | 1.15 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.001503 | 0.001503 | 0.001503 | 0.0 | 0.01 Other | | 0.4541 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1892192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892192 -198.09158 -198.09158 12.167945 -61.839274 30.615742 67.727367 -198.09158 0 1892200 -198.0921 -198.0921 -0.64243301 -3.4834762 2.3193067 -0.76312955 -198.0921 0 1892300 -198.09234 -198.09234 2.2951458 3.267921 1.2043839 2.4131325 -198.09234 0 1892400 -198.09235 -198.09235 0.20198764 1.4132047 1.0545025 -1.8617443 -198.09235 0 1892500 -198.09236 -198.09236 -0.09914025 -0.17825947 -0.14150752 0.022346243 -198.09236 0 1892600 -198.09236 -198.09236 -0.071354065 0.17921016 -0.021282144 -0.37199021 -198.09236 0 1892700 -198.09236 -198.09236 -0.013203835 -0.086831385 0.0316553 0.01556458 -198.09236 0 1892800 -198.09236 -198.09236 -0.12295647 -0.14379672 -0.18010738 -0.044965316 -198.09236 0 1892900 -198.09236 -198.09236 0.054598697 0.059033947 0.036647653 0.068114492 -198.09236 0 1893000 -198.09236 -198.09236 0.0015782046 0.0015089357 0.00173197 0.0014937081 -198.09236 0 1893072 -198.09236 -198.09236 -0.0012300947 -0.0033508861 -0.0015454308 0.0012060327 -198.09236 0 Loop time of 18.4293 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.091579746 -198.092355892 -198.092355892 Force two-norm initial, final = 0.397859 1.59442e-05 Force max component initial, final = 0.275996 1.36615e-05 Final line search alpha, max atom move = 1 1.36615e-05 Iterations, force evaluations = 880 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.356 | 16.356 | 16.356 | 0.0 | 88.75 Neigh | 1.0186 | 1.0186 | 1.0186 | 0.0 | 5.53 Comm | 0.36888 | 0.36888 | 0.36888 | 0.0 | 2.00 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.0020165 | 0.0020165 | 0.0020165 | 0.0 | 0.01 Other | | 0.6833 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 180 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893072 -198.05443 -198.05443 12.214954 -59.075671 27.371692 68.348842 -198.05443 0 1893100 -198.05512 -198.05512 -1.4562997 -1.703985 -0.730008 -1.9349059 -198.05512 0 1893200 -198.05519 -198.05519 -1.0250182 -1.072305 -0.8892698 -1.1134798 -198.05519 0 1893300 -198.05519 -198.05519 -0.037866587 -0.030785274 -0.037928238 -0.044886248 -198.05519 0 1893400 -198.05519 -198.05519 0.089651615 0.20379708 0.063582683 0.0015750821 -198.05519 0 1893500 -198.05519 -198.05519 -0.0036266149 0.00034662395 -0.013860334 0.0026338657 -198.05519 0 1893600 -198.05519 -198.05519 0.0024475628 -0.0012571449 -0.0015958662 0.010195699 -198.05519 0 1893684 -198.05519 -198.05519 -1.2657649e-06 -1.3557227e-05 1.2916818e-05 -3.1568862e-06 -198.05519 0 Loop time of 12.8719 on 1 procs for 612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.054433841 -198.055194226 -198.055194226 Force two-norm initial, final = 0.388661 1.48114e-06 Force max component initial, final = 0.278559 3.78743e-07 Final line search alpha, max atom move = 0.5 1.89372e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.416 | 11.416 | 11.416 | 0.0 | 88.69 Neigh | 0.63699 | 0.63699 | 0.63699 | 0.0 | 4.95 Comm | 0.25859 | 0.25859 | 0.25859 | 0.0 | 2.01 Output | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.00 Modify | 0.013597 | 0.013597 | 0.013597 | 0.0 | 0.11 Other | | 0.5468 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 141 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 : 1893684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893684 -198.02047 -198.02047 12.75432 -52.032377 24.307815 65.987522 -198.02047 0 1893700 -198.02099 -198.02099 4.562857 7.0456708 -0.016324623 6.6592247 -198.02099 0 1893800 -198.02111 -198.02111 2.2718037 5.6450157 -0.23846321 1.4088587 -198.02111 0 1893900 -198.02113 -198.02113 0.09569961 -0.56664915 -0.075759952 0.92950794 -198.02113 0 1894000 -198.02113 -198.02113 -0.60340313 -1.4761012 -0.54624854 0.21214031 -198.02113 0 1894100 -198.02113 -198.02113 -0.14464428 -0.13239879 -0.50355828 0.20202424 -198.02113 0 1894200 -198.02113 -198.02113 0.013389661 -0.0054947813 -0.0063979305 0.052061694 -198.02113 0 1894300 -198.02113 -198.02113 0.0015943495 -0.0062280383 0.0014170963 0.0095939905 -198.02113 0 1894400 -198.02113 -198.02113 -0.00039475917 0.018730939 0.0038399786 -0.023755195 -198.02113 0 1894500 -198.02113 -198.02113 -0.0017616517 -0.00075205474 -0.0038221512 -0.00071074921 -198.02113 0 1894599 -198.02113 -198.02113 -2.7208115e-08 -6.4229131e-08 1.0436408e-07 -1.2175929e-07 -198.02113 0 Loop time of 19.1615 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.020474062 -198.021131084 -198.021131084 Force two-norm initial, final = 0.360171 7.80446e-09 Force max component initial, final = 0.268967 2.22126e-09 Final line search alpha, max atom move = 0.5 1.11063e-09 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.035 | 17.035 | 17.035 | 0.0 | 88.90 Neigh | 1.0578 | 1.0578 | 1.0578 | 0.0 | 5.52 Comm | 0.23599 | 0.23599 | 0.23599 | 0.0 | 1.23 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.034773 | 0.034773 | 0.034773 | 0.0 | 0.18 Other | | 0.7975 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 177 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894599 -197.99216 -197.99216 10.381304 -41.805383 18.828831 54.120463 -197.99216 0 1894600 -197.99222 -197.99222 -7.8682209 -11.078703 -0.49054038 -12.035419 -197.99222 0 1894700 -197.99259 -197.99259 1.3564393 2.1184662 1.1817718 0.76907983 -197.99259 0 1894800 -197.99261 -197.99261 0.61613597 0.62540005 1.8226815 -0.59967365 -197.99261 0 1894900 -197.99261 -197.99261 0.033121637 0.033117502 0.028792429 0.037454979 -197.99261 0 1895000 -197.99261 -197.99261 -0.012864662 -0.01158797 -0.010269943 -0.016736071 -197.99261 0 1895100 -197.99261 -197.99261 0.01109546 -0.012144073 -0.069786981 0.11521743 -197.99261 0 1895200 -197.99261 -197.99261 -0.0015054708 -0.020411948 0.015101266 0.00079426968 -197.99261 0 1895300 -197.99261 -197.99261 0.0024185571 0.0083848984 -0.00059907779 -0.00053014916 -197.99261 0 1895400 -197.99261 -197.99261 0.00024286303 3.0626132e-06 9.3834777e-05 0.00063169169 -197.99261 0 1895500 -197.99261 -197.99261 -6.8203627e-06 -6.7208865e-05 -1.7432857e-05 6.4180634e-05 -197.99261 0 1895584 -197.99261 -197.99261 -6.8700601e-07 -8.8673486e-07 -3.0656546e-06 1.8913714e-06 -197.99261 0 Loop time of 20.3793 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.992162866 -197.992609255 -197.992609255 Force two-norm initial, final = 0.292268 1.59625e-08 Force max component initial, final = 0.220624 1.2497e-08 Final line search alpha, max atom move = 1 1.2497e-08 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.313 | 18.313 | 18.313 | 0.0 | 89.86 Neigh | 0.97052 | 0.97052 | 0.97052 | 0.0 | 4.76 Comm | 0.35018 | 0.35018 | 0.35018 | 0.0 | 1.72 Output | 0.012702 | 0.012702 | 0.012702 | 0.0 | 0.06 Modify | 0.0021548 | 0.0021548 | 0.0021548 | 0.0 | 0.01 Other | | 0.731 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 170 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895584 -197.97114 -197.97114 9.4519724 -30.064363 14.531914 43.888366 -197.97114 0 1895600 -197.97135 -197.97135 15.151311 21.272505 15.84554 8.3358881 -197.97135 0 1895700 -197.9714 -197.9714 0.32902918 0.56092429 -0.59029057 1.0164538 -197.9714 0 1895800 -197.9714 -197.9714 -0.28829717 -0.58693806 -0.2620766 -0.015876851 -197.9714 0 1895900 -197.9714 -197.9714 -0.45726722 -0.7871114 -0.19024078 -0.39444948 -197.9714 0 1896000 -197.9714 -197.9714 0.059636791 0.041530396 -0.11252863 0.24990861 -197.9714 0 1896100 -197.9714 -197.9714 -0.019031286 -0.019827734 -0.0093205699 -0.027945554 -197.9714 0 1896200 -197.9714 -197.9714 -0.013129971 -0.01603026 -0.0052503037 -0.018109348 -197.9714 0 1896300 -197.9714 -197.9714 -4.2384754e-05 -0.00028331641 0.00011516222 4.0999937e-05 -197.9714 0 1896400 -197.9714 -197.9714 5.6462382e-06 3.3849346e-06 7.8391843e-06 5.7145957e-06 -197.9714 0 1896500 -197.9714 -197.9714 7.9358033e-11 8.0747346e-10 -5.6704534e-10 -2.354022e-12 -197.9714 0 1896502 -197.9714 -197.9714 4.3834968e-09 -2.5915838e-09 -1.4082351e-09 1.7150309e-08 -197.9714 0 Loop time of 18.6179 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.971140207 -197.971401935 -197.971401935 Force two-norm initial, final = 0.227088 7.12233e-11 Force max component initial, final = 0.17893 6.99162e-11 Final line search alpha, max atom move = 1 6.99162e-11 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.318 | 17.318 | 17.318 | 0.0 | 93.02 Neigh | 0.24744 | 0.24744 | 0.24744 | 0.0 | 1.33 Comm | 0.2547 | 0.2547 | 0.2547 | 0.0 | 1.37 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.022601 | 0.022601 | 0.022601 | 0.0 | 0.12 Other | | 0.7745 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 68 Dangerous builds = 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 : 1896502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896502 -197.9586 -197.9586 4.5607071 -17.918019 7.6926042 23.907536 -197.9586 0 1896600 -197.95869 -197.95869 1.1337232 1.9922342 1.7121621 -0.30322668 -197.95869 0 1896700 -197.95869 -197.95869 0.27713933 0.013271287 0.058861434 0.75928527 -197.95869 0 1896800 -197.95869 -197.95869 -0.055497407 -0.096995306 -0.09782165 0.028324734 -197.95869 0 1896900 -197.95869 -197.95869 -0.0014819724 0.058890522 -0.055285952 -0.0080504869 -197.95869 0 1897000 -197.95869 -197.95869 0.024892617 0.02354312 0.025592065 0.025542665 -197.95869 0 1897100 -197.95869 -197.95869 -0.024591043 -0.011867018 -0.033677709 -0.0282284 -197.95869 0 1897200 -197.95869 -197.95869 -0.0010167282 -0.0069278776 0.0010136817 0.0028640113 -197.95869 0 1897300 -197.95869 -197.95869 -3.1125432e-05 -9.4003818e-06 -1.6439052e-05 -6.7536863e-05 -197.95869 0 1897400 -197.95869 -197.95869 1.6229147e-05 5.9976016e-06 4.7045568e-06 3.7985281e-05 -197.95869 0 1897500 -197.95869 -197.95869 -2.7951917e-05 -2.7177898e-05 -2.8465406e-05 -2.8212448e-05 -197.95869 0 1897575 -197.95869 -197.95869 -6.6531093e-08 -2.4433594e-07 4.5676915e-08 -9.3425869e-10 -197.95869 0 Loop time of 21.6485 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.958602985 -197.958692221 -197.958692221 Force two-norm initial, final = 0.127236 1.26681e-08 Force max component initial, final = 0.0974783 2.42655e-09 Final line search alpha, max atom move = 0.5 1.21327e-09 Iterations, force evaluations = 1073 2145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.994 | 19.994 | 19.994 | 0.0 | 92.36 Neigh | 0.42291 | 0.42291 | 0.42291 | 0.0 | 1.95 Comm | 0.31091 | 0.31091 | 0.31091 | 0.0 | 1.44 Output | 0.012678 | 0.012678 | 0.012678 | 0.0 | 0.06 Modify | 0.0025911 | 0.0025911 | 0.0025911 | 0.0 | 0.01 Other | | 0.9054 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1897575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897575 -197.95529 -197.95529 2.3806045 -4.5930701 3.7236625 8.011221 -197.95529 0 1897600 -197.9553 -197.9553 -0.28032791 -0.89407433 -0.26765393 0.32074455 -197.9553 0 1897700 -197.9553 -197.9553 0.098005041 0.043430521 0.043756461 0.20682814 -197.9553 0 1897800 -197.9553 -197.9553 -0.13728237 -0.00041787652 -0.076174093 -0.33525515 -197.9553 0 1897900 -197.9553 -197.9553 -0.13486161 -0.042836531 -0.073501933 -0.28824637 -197.9553 0 1898000 -197.9553 -197.9553 -0.063332876 -0.04703051 -0.062866164 -0.080101954 -197.9553 0 1898100 -197.9553 -197.9553 0.015379325 0.030761002 0.017283828 -0.0019068557 -197.9553 0 1898200 -197.9553 -197.9553 -0.0021969607 0.0087490178 -0.0010542356 -0.014285664 -197.9553 0 1898300 -197.9553 -197.9553 0.0090272493 -0.0048001116 0.011660819 0.02022104 -197.9553 0 1898329 -197.9553 -197.9553 0.0023138801 0.0042759185 -0.0017341498 0.0043998715 -197.9553 0 Loop time of 15.0003 on 1 procs for 754 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.955289418 -197.955301209 -197.955301209 Force two-norm initial, final = 0.0411302 3.1314e-05 Force max component initial, final = 0.0326656 1.79403e-05 Final line search alpha, max atom move = 1 1.79403e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.195 | 14.195 | 14.195 | 0.0 | 94.63 Neigh | 0.090284 | 0.090284 | 0.090284 | 0.0 | 0.60 Comm | 0.19217 | 0.19217 | 0.19217 | 0.0 | 1.28 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 0.01 Other | | 0.5208 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1898329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898329 -197.96141 -197.96141 -2.1380283 9.0314091 -3.7656244 -11.67987 -197.96141 0 1898400 -197.96143 -197.96143 -0.24507418 -0.32226166 0.12834311 -0.54130398 -197.96143 0 1898500 -197.96143 -197.96143 0.37619269 0.41645518 0.35785016 0.35427275 -197.96143 0 1898600 -197.96143 -197.96143 0.10965673 0.062865646 0.070525099 0.19557945 -197.96143 0 1898700 -197.96143 -197.96143 0.025873582 0.042651046 0.014659842 0.020309857 -197.96143 0 1898800 -197.96143 -197.96143 -0.013827976 -0.0048465127 -0.0019934769 -0.034643938 -197.96143 0 1898900 -197.96143 -197.96143 -0.0082087607 -0.0029005074 -0.018353118 -0.0033726565 -197.96143 0 1899000 -197.96143 -197.96143 -9.9290536e-06 1.5901394e-05 -2.243136e-05 -2.3257195e-05 -197.96143 0 1899100 -197.96143 -197.96143 -5.2078233e-07 -5.6650995e-07 -5.8422461e-07 -4.1161242e-07 -197.96143 0 1899200 -197.96143 -197.96143 -1.8794856e-08 -2.3672233e-08 -6.0351409e-08 2.7639074e-08 -197.96143 0 1899300 -197.96143 -197.96143 -6.800391e-10 1.9592781e-09 5.4282176e-09 -9.427613e-09 -197.96143 0 1899400 -197.96143 -197.96143 -2.2556551e-09 1.1526373e-09 -4.5998202e-09 -3.3197824e-09 -197.96143 0 1899412 -197.96143 -197.96143 -2.0906698e-09 -8.6195171e-10 -3.7697302e-09 -1.6403274e-09 -197.96143 0 Loop time of 21.5142 on 1 procs for 1083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.96140589 -197.961429441 -197.961429441 Force two-norm initial, final = 0.0628532 1.72804e-11 Force max component initial, final = 0.0476254 1.53714e-11 Final line search alpha, max atom move = 1 1.53714e-11 Iterations, force evaluations = 1083 2165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.211 | 20.211 | 20.211 | 0.0 | 93.94 Neigh | 0.090687 | 0.090687 | 0.090687 | 0.0 | 0.42 Comm | 0.32296 | 0.32296 | 0.32296 | 0.0 | 1.50 Output | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.00 Modify | 0.014879 | 0.014879 | 0.014879 | 0.0 | 0.07 Other | | 0.874 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1899412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899412 -197.97657 -197.97657 -6.211639 19.710167 -9.4858881 -28.859196 -197.97657 0 1899500 -197.97669 -197.97669 -1.5241732 -1.860422 -2.0935938 -0.61850387 -197.97669 0 1899600 -197.9767 -197.9767 0.42912864 0.7499651 0.83494635 -0.29752552 -197.9767 0 1899700 -197.9767 -197.9767 -0.24020311 -0.32135529 -0.32591325 -0.073340778 -197.9767 0 1899800 -197.9767 -197.9767 0.021518845 0.040500924 -0.029127565 0.053183176 -197.9767 0 1899900 -197.9767 -197.9767 -0.065839679 -0.055261801 -0.10250241 -0.039754823 -197.9767 0 1900000 -197.9767 -197.9767 -0.007082456 -0.0086537189 -0.0044146768 -0.0081789723 -197.9767 0 1900100 -197.9767 -197.9767 -0.0032323579 -0.0049860182 -0.0013827459 -0.0033283095 -197.9767 0 1900134 -197.9767 -197.9767 -4.0111135e-06 -5.2708074e-06 -1.1266916e-05 4.5043832e-06 -197.9767 0 Loop time of 15.1073 on 1 procs for 722 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.97657417 -197.976699356 -197.976699356 Force two-norm initial, final = 0.149317 1.58591e-06 Force max component initial, final = 0.117673 3.6944e-07 Final line search alpha, max atom move = 0.5 1.8472e-07 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.506 | 13.506 | 13.506 | 0.0 | 89.40 Neigh | 0.78611 | 0.78611 | 0.78611 | 0.0 | 5.20 Comm | 0.1938 | 0.1938 | 0.1938 | 0.0 | 1.28 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.014208 | 0.014208 | 0.014208 | 0.0 | 0.09 Other | | 0.6071 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 126 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 : 1900134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900134 -197.99994 -197.99994 -9.6641557 33.021353 -15.565978 -46.447842 -197.99994 0 1900200 -198.0002 -198.0002 -1.9749054 -4.6820411 -2.8383263 1.5956511 -198.0002 0 1900300 -198.00023 -198.00023 -1.7890753 -1.9989455 -1.6240385 -1.7442419 -198.00023 0 1900400 -198.00024 -198.00024 0.11807629 0.335183 0.36961428 -0.35056842 -198.00024 0 1900500 -198.00024 -198.00024 -0.14387775 -0.19010831 -0.16076163 -0.080763292 -198.00024 0 1900600 -198.00024 -198.00024 -0.035438059 -0.057197854 -0.026511266 -0.022605057 -198.00024 0 1900700 -198.00024 -198.00024 -0.082063924 -0.1333365 -0.060608529 -0.052246739 -198.00024 0 1900800 -198.00024 -198.00024 -0.025333385 -0.03404632 -0.007212037 -0.034741799 -198.00024 0 1900894 -198.00024 -198.00024 0.0042336162 0.0036409098 0.0071143187 0.0019456203 -198.00024 0 Loop time of 16.5174 on 1 procs for 760 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.999937337 -198.000241545 -198.000241545 Force two-norm initial, final = 0.24326 3.36577e-05 Force max component initial, final = 0.189379 2.90068e-05 Final line search alpha, max atom move = 1 2.90068e-05 Iterations, force evaluations = 760 1519 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.453 | 14.453 | 14.453 | 0.0 | 87.50 Neigh | 1.0444 | 1.0444 | 1.0444 | 0.0 | 6.32 Comm | 0.32789 | 0.32789 | 0.32789 | 0.0 | 1.99 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.026483 | 0.026483 | 0.026483 | 0.0 | 0.16 Other | | 0.6657 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 209 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1900894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900894 -198.03019 -198.03019 -10.344614 44.076317 -19.037803 -56.072355 -198.03019 0 1900900 -198.03051 -198.03051 2.768402 -3.8604704 -1.731575 13.897251 -198.03051 0 1901000 -198.03067 -198.03067 3.4921952 7.0268596 2.6893766 0.76034924 -198.03067 0 1901100 -198.03068 -198.03068 -0.258726 -0.61372147 0.3573569 -0.51981342 -198.03068 0 1901200 -198.03068 -198.03068 -0.023564526 0.0026733926 -0.0037909431 -0.069576028 -198.03068 0 1901300 -198.03068 -198.03068 0.031938963 0.056141596 0.020951671 0.018723623 -198.03068 0 1901400 -198.03068 -198.03068 -0.0015499871 -0.043367574 0.023248706 0.015468906 -198.03068 0 1901500 -198.03068 -198.03068 0.003166259 0.0046427202 0.003635149 0.0012209079 -198.03068 0 1901600 -198.03068 -198.03068 0.023305144 0.02934951 0.03154669 0.0090192329 -198.03068 0 1901700 -198.03068 -198.03068 -0.0088790238 -0.009726325 -0.017413122 0.00050237556 -198.03068 0 1901800 -198.03068 -198.03068 -0.00075924075 0.0018845774 0.00074896619 -0.0049112658 -198.03068 0 1901860 -198.03068 -198.03068 0.005113649 0.004742678 0.0041096321 0.0064886368 -198.03068 0 Loop time of 20.029 on 1 procs for 966 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.030191388 -198.030682641 -198.030682641 Force two-norm initial, final = 0.30408 4.00543e-05 Force max component initial, final = 0.228599 2.6456e-05 Final line search alpha, max atom move = 1 2.6456e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.003 | 18.003 | 18.003 | 0.0 | 89.89 Neigh | 0.68488 | 0.68488 | 0.68488 | 0.0 | 3.42 Comm | 0.3383 | 0.3383 | 0.3383 | 0.0 | 1.69 Output | 0.012724 | 0.012724 | 0.012724 | 0.0 | 0.06 Modify | 0.002588 | 0.002588 | 0.002588 | 0.0 | 0.01 Other | | 0.9874 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 121 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 : 1901860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901860 -198.06539 -198.06539 -12.630012 51.458058 -24.149141 -65.198953 -198.06539 0 1901900 -198.06602 -198.06602 -2.4910574 -4.2321846 2.6245202 -5.8655079 -198.06602 0 1902000 -198.06605 -198.06605 0.15855459 0.86448469 1.7164799 -2.1053009 -198.06605 0 1902100 -198.06606 -198.06606 0.017132847 0.14025288 0.30555992 -0.39441426 -198.06606 0 1902200 -198.06606 -198.06606 -0.048551586 -0.076481996 -0.070019333 0.0008465691 -198.06606 0 1902300 -198.06606 -198.06606 -0.12091504 -0.026105295 -0.17132394 -0.16531588 -198.06606 0 1902400 -198.06606 -198.06606 -0.030547034 -0.034866136 -0.030563566 -0.026211401 -198.06606 0 1902500 -198.06606 -198.06606 -0.01027159 -0.025757365 -0.012141434 0.0070840295 -198.06606 0 1902600 -198.06606 -198.06606 0.0027264969 0.0049675386 0.002494331 0.00071762105 -198.06606 0 1902700 -198.06606 -198.06606 0.0010492518 -0.0036587898 0.013710576 -0.0069040307 -198.06606 0 1902800 -198.06606 -198.06606 0.0029917047 0.0018139217 0.003793239 0.0033679533 -198.06606 0 1902840 -198.06606 -198.06606 -0.0040318602 -0.0056772004 -0.003948337 -0.0024700431 -198.06606 0 Loop time of 20.2207 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.065385892 -198.066057644 -198.066057644 Force two-norm initial, final = 0.356193 3.22218e-05 Force max component initial, final = 0.265778 2.31332e-05 Final line search alpha, max atom move = 1 2.31332e-05 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.454 | 18.454 | 18.454 | 0.0 | 91.26 Neigh | 0.6217 | 0.6217 | 0.6217 | 0.0 | 3.07 Comm | 0.30963 | 0.30963 | 0.30963 | 0.0 | 1.53 Output | 0.00051665 | 0.00051665 | 0.00051665 | 0.0 | 0.00 Modify | 0.0025222 | 0.0025222 | 0.0025222 | 0.0 | 0.01 Other | | 0.8319 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 117 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 : 1902840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902840 -198.10294 -198.10294 -13.261736 56.97101 -28.815876 -67.940341 -198.10294 0 1902900 -198.10368 -198.10368 -1.3051698 -1.4908785 -0.12054277 -2.3040882 -198.10368 0 1903000 -198.1037 -198.1037 -1.2365276 -0.17478579 -1.3699236 -2.1648736 -198.1037 0 1903100 -198.1037 -198.1037 -0.23696983 -0.19479488 -0.2271566 -0.28895801 -198.1037 0 1903200 -198.10371 -198.10371 0.39771069 0.48066076 0.44139918 0.27107214 -198.10371 0 1903300 -198.10371 -198.10371 0.07406978 0.068858 0.070511594 0.082839748 -198.10371 0 1903400 -198.10371 -198.10371 -0.033157825 -0.028275697 -0.029016181 -0.042181598 -198.10371 0 1903500 -198.10371 -198.10371 -0.010903462 -0.0027969942 -0.0016249973 -0.028288394 -198.10371 0 1903600 -198.10371 -198.10371 0.0020388672 0.0022601152 -0.0019271713 0.0057836576 -198.10371 0 1903700 -198.10371 -198.10371 -0.00051748149 -0.00047671272 -0.0004579723 -0.00061775944 -198.10371 0 1903727 -198.10371 -198.10371 9.7890555e-06 1.9433161e-05 1.8934136e-06 8.0405915e-06 -198.10371 0 Loop time of 18.2242 on 1 procs for 887 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.102940431 -198.103705547 -198.103705547 Force two-norm initial, final = 0.383774 8.74215e-08 Force max component initial, final = 0.276918 7.91721e-08 Final line search alpha, max atom move = 1 7.91721e-08 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.836 | 16.836 | 16.836 | 0.0 | 92.38 Neigh | 0.34074 | 0.34074 | 0.34074 | 0.0 | 1.87 Comm | 0.29221 | 0.29221 | 0.29221 | 0.0 | 1.60 Output | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.00 Modify | 0.014497 | 0.014497 | 0.014497 | 0.0 | 0.08 Other | | 0.74 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903727 -198.13967 -198.13967 -11.830643 58.682576 -30.112181 -64.062324 -198.13967 0 1903800 -198.14035 -198.14035 -2.7352375 0.10719053 -4.3151591 -3.997744 -198.14035 0 1903900 -198.1404 -198.1404 0.084793966 -0.38124264 -0.23457475 0.87019929 -198.1404 0 1904000 -198.1404 -198.1404 0.043839241 0.24463074 0.16410049 -0.2772135 -198.1404 0 1904100 -198.1404 -198.1404 -0.33904764 -0.28388641 -0.28810243 -0.44515407 -198.1404 0 1904200 -198.1404 -198.1404 -0.097483909 0.031318439 -0.10204145 -0.22172872 -198.1404 0 1904300 -198.1404 -198.1404 -0.12227765 -0.16320064 -0.089937288 -0.11369504 -198.1404 0 1904400 -198.1404 -198.1404 -0.014304825 -0.010740069 -0.010847103 -0.021327303 -198.1404 0 1904500 -198.1404 -198.1404 3.7918491e-05 -0.0019045351 0.006005941 -0.0039876505 -198.1404 0 1904542 -198.1404 -198.1404 0.00043514294 0.00060248346 0.00065423829 4.8707072e-05 -198.1404 0 Loop time of 17.2184 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.139666434 -198.14040148 -198.14040148 Force two-norm initial, final = 0.378364 3.79849e-06 Force max component initial, final = 0.26108 2.66654e-06 Final line search alpha, max atom move = 1 2.66654e-06 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.114 | 15.114 | 15.114 | 0.0 | 87.78 Neigh | 1.0298 | 1.0298 | 1.0298 | 0.0 | 5.98 Comm | 0.34283 | 0.34283 | 0.34283 | 0.0 | 1.99 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0021629 | 0.0021629 | 0.0021629 | 0.0 | 0.01 Other | | 0.7294 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 164 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 : 1904542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904542 -198.1719 -198.1719 -10.273016 57.775843 -31.653059 -56.941833 -198.1719 0 1904600 -198.17243 -198.17243 1.5074125 -0.72306625 4.8650352 0.38026857 -198.17243 0 1904700 -198.17247 -198.17247 1.1220973 1.440872 2.0526351 -0.1272152 -198.17247 0 1904800 -198.17248 -198.17248 -0.19043409 -0.073431519 0.15141007 -0.64928082 -198.17248 0 1904900 -198.17248 -198.17248 0.3515394 0.71500621 0.83315421 -0.49354223 -198.17248 0 1905000 -198.17248 -198.17248 0.14792925 0.080401687 0.081163162 0.28222289 -198.17248 0 1905100 -198.17248 -198.17248 0.16788739 0.089778964 0.096958921 0.3169243 -198.17248 0 1905200 -198.17248 -198.17248 0.11046115 0.076280463 0.07670865 0.17839435 -198.17248 0 1905300 -198.17248 -198.17248 -0.04870661 -0.015631504 -0.021753875 -0.10873445 -198.17248 0 1905400 -198.17248 -198.17248 -0.04395106 -0.061365065 -0.062517001 -0.0079711154 -198.17248 0 1905500 -198.17248 -198.17248 -0.029736895 -0.04422464 -0.043460167 -0.0015258784 -198.17248 0 1905600 -198.17248 -198.17248 0.034447911 0.053618541 0.02720103 0.022524161 -198.17248 0 1905690 -198.17248 -198.17248 -0.0054909641 -0.0027717031 -0.0020342157 -0.011666974 -198.17248 0 Loop time of 24.4596 on 1 procs for 1148 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171898285 -198.172483949 -198.172483949 Force two-norm initial, final = 0.35779 5.00484e-05 Force max component initial, final = 0.235433 4.75487e-05 Final line search alpha, max atom move = 1 4.75487e-05 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.464 | 21.464 | 21.464 | 0.0 | 87.75 Neigh | 1.5196 | 1.5196 | 1.5196 | 0.0 | 6.21 Comm | 0.42803 | 0.42803 | 0.42803 | 0.0 | 1.75 Output | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.00 Modify | 0.035626 | 0.035626 | 0.035626 | 0.0 | 0.15 Other | | 1.012 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 278 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905690 -198.19577 -198.19577 -7.5378925 51.287918 -31.774489 -42.127107 -198.19577 0 1905700 -198.19601 -198.19601 -1.5632782 -9.8048221 1.2836995 3.8312881 -198.19601 0 1905800 -198.19611 -198.19611 -0.35901581 -0.30481662 -0.44207799 -0.33015281 -198.19611 0 1905900 -198.19612 -198.19612 -0.13819063 -0.12419545 0.00060033909 -0.29097677 -198.19612 0 1906000 -198.19612 -198.19612 -0.14739055 -0.053005727 -0.089645378 -0.29952053 -198.19612 0 1906100 -198.19612 -198.19612 0.018630487 -0.0013140405 -0.016966343 0.074171845 -198.19612 0 1906200 -198.19612 -198.19612 -0.0012406252 -0.0021254914 -0.0013200248 -0.00027635958 -198.19612 0 1906300 -198.19612 -198.19612 -0.014813451 -0.011662654 -0.005399361 -0.027378339 -198.19612 0 1906400 -198.19612 -198.19612 -0.028867889 -0.0090427464 -0.019832395 -0.057728527 -198.19612 0 1906500 -198.19612 -198.19612 2.8367901e-06 -0.00065314622 0.0003149255 0.00034673109 -198.19612 0 1906600 -198.19612 -198.19612 1.7455951e-08 2.1296407e-07 -1.0490004e-07 -5.5696168e-08 -198.19612 0 1906638 -198.19612 -198.19612 -2.1841865e-09 1.4968345e-09 -4.1347161e-09 -3.9146778e-09 -198.19612 0 Loop time of 19.4973 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.19577447 -198.196119155 -198.196119155 Force two-norm initial, final = 0.301775 5.11027e-10 Force max component initial, final = 0.208977 1.0533e-10 Final line search alpha, max atom move = 0.5 5.26651e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.81 | 17.81 | 17.81 | 0.0 | 91.34 Neigh | 0.49407 | 0.49407 | 0.49407 | 0.0 | 2.53 Comm | 0.32299 | 0.32299 | 0.32299 | 0.0 | 1.66 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.00 Modify | 0.0025048 | 0.0025048 | 0.0025048 | 0.0 | 0.01 Other | | 0.8677 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1906638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906638 -198.20759 -198.20759 -4.6342538 40.493643 -30.855682 -23.540723 -198.20759 0 1906700 -198.2077 -198.2077 0.93212771 -0.1648001 1.3737769 1.5874064 -198.2077 0 1906800 -198.20771 -198.20771 0.26074655 0.23175083 0.42106968 0.12941915 -198.20771 0 1906900 -198.20771 -198.20771 0.1828239 0.31360911 0.28284318 -0.047980595 -198.20771 0 1907000 -198.20771 -198.20771 -0.03861934 -0.053891565 -0.046893558 -0.015072896 -198.20771 0 1907100 -198.20771 -198.20771 -0.0564687 -0.13828429 -0.14000595 0.10888415 -198.20771 0 1907200 -198.20771 -198.20771 -0.014058684 -0.081389893 0.038247747 0.00096609291 -198.20771 0 1907300 -198.20771 -198.20771 0.073914418 0.12707584 0.11788943 -0.023222021 -198.20771 0 1907400 -198.20771 -198.20771 0.032972106 0.061914598 0.062554593 -0.025552872 -198.20771 0 1907500 -198.20771 -198.20771 0.02441493 0.049017327 0.04380666 -0.019579198 -198.20771 0 1907600 -198.20771 -198.20771 0.019984934 0.037072124 0.040036348 -0.01715367 -198.20771 0 1907700 -198.20771 -198.20771 -0.015746799 -0.010063157 -0.010098826 -0.027078414 -198.20771 0 1907800 -198.20771 -198.20771 -0.0074920944 -0.0029637717 -0.0029659143 -0.016546597 -198.20771 0 1907900 -198.20771 -198.20771 0.00085523571 0.010867769 1.9214059e-05 -0.0083212762 -198.20771 0 1908000 -198.20771 -198.20771 -0.00025491766 2.0133505e-05 -0.00036727525 -0.00041761123 -198.20771 0 1908021 -198.20771 -198.20771 -4.0554319e-06 1.7224191e-05 3.7306062e-05 -6.6696549e-05 -198.20771 0 Loop time of 27.774 on 1 procs for 1383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.207585073 -198.207707487 -198.207707487 Force two-norm initial, final = 0.229232 2.31866e-06 Force max component initial, final = 0.164984 5.56445e-07 Final line search alpha, max atom move = 0.5 2.78222e-07 Iterations, force evaluations = 1383 2764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.888 | 25.888 | 25.888 | 0.0 | 93.21 Neigh | 0.31005 | 0.31005 | 0.31005 | 0.0 | 1.12 Comm | 0.39209 | 0.39209 | 0.39209 | 0.0 | 1.41 Output | 0.012924 | 0.012924 | 0.012924 | 0.0 | 0.05 Modify | 0.0035801 | 0.0035801 | 0.0035801 | 0.0 | 0.01 Other | | 1.167 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 67 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 : 1908021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908021 -198.20463 -198.20463 2.3825824 28.058299 -27.367927 6.4573752 -198.20463 0 1908100 -198.20467 -198.20467 -0.25860665 -0.27701117 -0.11113982 -0.38766897 -198.20467 0 1908200 -198.20467 -198.20467 -0.18132029 -0.087495491 -0.079154514 -0.37731086 -198.20467 0 1908300 -198.20467 -198.20467 -0.14207679 -0.14010882 -0.11047631 -0.17564525 -198.20467 0 1908400 -198.20467 -198.20467 -3.3921299e-05 0.013048294 -0.015924434 0.0027743755 -198.20467 0 1908500 -198.20467 -198.20467 -0.025975 -0.0025390354 -0.027714314 -0.04767165 -198.20467 0 1908600 -198.20467 -198.20467 0.00062981195 0.00024978054 0.00072023156 0.00091942376 -198.20467 0 1908700 -198.20467 -198.20467 0.00012963606 4.3864355e-05 -3.9172666e-05 0.00038421648 -198.20467 0 1908800 -198.20467 -198.20467 1.5745015e-07 4.3457509e-07 1.8244095e-07 -1.4466558e-07 -198.20467 0 1908900 -198.20467 -198.20467 -2.7886076e-08 -3.9698289e-08 -1.6575574e-08 -2.7384366e-08 -198.20467 0 1908959 -198.20467 -198.20467 -6.9740918e-09 6.1280384e-08 -2.2175355e-08 -6.0027304e-08 -198.20467 0 Loop time of 18.5973 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.204634921 -198.204673598 -198.204673598 Force two-norm initial, final = 0.162016 3.66623e-10 Force max component initial, final = 0.114319 2.49643e-10 Final line search alpha, max atom move = 1 2.49643e-10 Iterations, force evaluations = 938 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.532 | 17.532 | 17.532 | 0.0 | 94.27 Neigh | 0.075387 | 0.075387 | 0.075387 | 0.0 | 0.41 Comm | 0.23895 | 0.23895 | 0.23895 | 0.0 | 1.28 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.002357 | 0.002357 | 0.002357 | 0.0 | 0.01 Other | | 0.7484 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1908959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908959 -198.18567 -198.18567 6.2697769 10.918582 -24.18022 32.070968 -198.18567 0 1909000 -198.18585 -198.18585 -3.1573512 -3.8690512 -1.6657198 -3.9372827 -198.18585 0 1909100 -198.18586 -198.18586 0.31197931 0.0005501062 0.039825688 0.89556213 -198.18586 0 1909200 -198.18586 -198.18586 0.9848824 0.43682562 0.36742253 2.1503991 -198.18586 0 1909300 -198.18587 -198.18587 0.29424818 0.13013941 0.14061182 0.61199332 -198.18587 0 1909400 -198.18587 -198.18587 -0.081976165 -0.15617086 -0.24718334 0.1574257 -198.18587 0 1909500 -198.18587 -198.18587 0.026024179 0.026895054 0.017480146 0.033697338 -198.18587 0 1909600 -198.18587 -198.18587 -0.0035606786 -0.0022084535 -0.0058008908 -0.0026726916 -198.18587 0 1909662 -198.18587 -198.18587 -0.00013293663 -0.0012301916 0.00019902594 0.00063235573 -198.18587 0 Loop time of 14.7838 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 = -198.185673829 -198.185866657 -198.185866657 Force two-norm initial, final = 0.171866 5.86552e-06 Force max component initial, final = 0.130677 5.01255e-06 Final line search alpha, max atom move = 1 5.01255e-06 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.116 | 13.116 | 13.116 | 0.0 | 88.72 Neigh | 0.89899 | 0.89899 | 0.89899 | 0.0 | 6.08 Comm | 0.26316 | 0.26316 | 0.26316 | 0.0 | 1.78 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.013953 | 0.013953 | 0.013953 | 0.0 | 0.09 Other | | 0.4916 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 150 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 : 1909662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909662 -198.15119 -198.15119 11.398518 -7.3790381 -19.931729 61.506321 -198.15119 0 1909700 -198.15175 -198.15175 -10.154016 -13.909162 -14.243696 -2.3091903 -198.15175 0 1909800 -198.1518 -198.1518 -0.2216863 -0.29722781 -0.89516117 0.52733008 -198.1518 0 1909900 -198.1518 -198.1518 -0.25470952 -0.57491802 -0.37811961 0.18890905 -198.1518 0 1910000 -198.1518 -198.1518 -0.18830375 -0.31392712 -0.46671327 0.21572913 -198.1518 0 1910100 -198.1518 -198.1518 -0.1084801 -0.22024314 -0.22905427 0.12385711 -198.1518 0 1910200 -198.1518 -198.1518 0.041349858 0.12899885 -0.13606983 0.13112055 -198.1518 0 1910300 -198.1518 -198.1518 0.0038129735 0.0017694107 -4.2580663e-05 0.0097120904 -198.1518 0 1910400 -198.1518 -198.1518 0.00054613992 -0.008694791 -0.01669031 0.027023521 -198.1518 0 1910500 -198.1518 -198.1518 -0.00033911735 -0.00088583533 -0.0010780514 0.00094653464 -198.1518 0 1910600 -198.1518 -198.1518 -5.4391669e-07 -3.4089624e-06 8.2324576e-07 9.5396652e-07 -198.1518 0 1910700 -198.1518 -198.1518 -9.2558081e-08 -1.9905471e-07 -7.2201863e-08 -6.4176753e-09 -198.1518 0 1910800 -198.1518 -198.1518 2.2358129e-08 4.7583066e-08 -4.0397949e-08 5.9889271e-08 -198.1518 0 1910836 -198.1518 -198.1518 1.6725535e-10 6.2277922e-10 2.0701478e-10 -3.2802796e-10 -198.1518 0 Loop time of 24.0897 on 1 procs for 1174 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.151193133 -198.151803688 -198.151803688 Force two-norm initial, final = 0.269872 3.66245e-12 Force max component initial, final = 0.250628 2.53814e-12 Final line search alpha, max atom move = 1 2.53814e-12 Iterations, force evaluations = 1174 2348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.945 | 21.945 | 21.945 | 0.0 | 91.10 Neigh | 0.75958 | 0.75958 | 0.75958 | 0.0 | 3.15 Comm | 0.36069 | 0.36069 | 0.36069 | 0.0 | 1.50 Output | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.00 Modify | 0.003077 | 0.003077 | 0.003077 | 0.0 | 0.01 Other | | 1.021 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 150 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 : 1910836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910836 -198.10349 -198.10349 16.18861 -22.791458 -15.015733 86.373023 -198.10349 0 1910900 -198.1046 -198.1046 3.3280661 5.2837774 1.9163447 2.7840763 -198.1046 0 1911000 -198.10466 -198.10466 -0.18822299 -0.52979417 0.55131473 -0.58618953 -198.10466 0 1911100 -198.10467 -198.10467 -0.300222 0.7739871 0.616166 -2.2908191 -198.10467 0 1911200 -198.10468 -198.10468 -0.28962737 -0.311029 -0.22607212 -0.331781 -198.10468 0 1911300 -198.10468 -198.10468 -0.030285584 -0.14654458 -0.15624864 0.21193646 -198.10468 0 1911400 -198.10468 -198.10468 0.0021258781 -0.031667684 0.03717648 0.00086883855 -198.10468 0 1911500 -198.10468 -198.10468 0.087923179 0.035696489 0.0086767405 0.21939631 -198.10468 0 1911600 -198.10468 -198.10468 -0.0062772179 0.0092956936 -0.077811074 0.049683726 -198.10468 0 1911644 -198.10468 -198.10468 0.0060076641 0.0036095172 0.0072681917 0.0071452833 -198.10468 0 Loop time of 17.1466 on 1 procs for 808 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.103488416 -198.104679279 -198.104679279 Force two-norm initial, final = 0.375689 4.933e-05 Force max component initial, final = 0.351992 2.96255e-05 Final line search alpha, max atom move = 1 2.96255e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.148 | 15.148 | 15.148 | 0.0 | 88.34 Neigh | 1.167 | 1.167 | 1.167 | 0.0 | 6.81 Comm | 0.19584 | 0.19584 | 0.19584 | 0.0 | 1.14 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.0020056 | 0.0020056 | 0.0020056 | 0.0 | 0.01 Other | | 0.6334 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 208 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1911644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911644 -198.04626 -198.04626 19.594797 -36.373551 -8.8868832 104.04482 -198.04626 0 1911700 -198.04785 -198.04785 0.13475627 -0.9055638 0.0018494457 1.3079832 -198.04785 0 1911800 -198.04795 -198.04795 -0.071130006 -0.5465653 0.48322414 -0.15004886 -198.04795 0 1911900 -198.04797 -198.04797 0.021070017 -0.37584575 0.31015289 0.12890291 -198.04797 0 1912000 -198.04797 -198.04797 0.23346929 0.54481868 -0.42052934 0.57611854 -198.04797 0 1912100 -198.04798 -198.04798 0.11432631 0.1952156 0.20119783 -0.053434493 -198.04798 0 1912200 -198.04798 -198.04798 0.12040949 0.21933883 0.21622082 -0.074331194 -198.04798 0 1912300 -198.04798 -198.04798 -0.29582169 -0.19583589 -0.13129361 -0.56033556 -198.04798 0 1912400 -198.04798 -198.04798 0.10960982 0.15439487 0.1554213 0.019013275 -198.04798 0 1912500 -198.04798 -198.04798 0.1238028 0.22336228 0.22137845 -0.073332327 -198.04798 0 1912600 -198.04798 -198.04798 0.10175187 0.18493522 0.18744305 -0.067122652 -198.04798 0 1912700 -198.04798 -198.04798 -0.013765861 -0.012529681 -0.0141121 -0.014655802 -198.04798 0 1912800 -198.04798 -198.04798 -0.073530071 -0.04888312 -0.034786985 -0.13692011 -198.04798 0 1912900 -198.04798 -198.04798 -0.084724605 -0.042734184 -0.054511286 -0.15692834 -198.04798 0 1913000 -198.04798 -198.04798 -0.082209182 -0.056592754 -0.067273957 -0.12276084 -198.04798 0 1913100 -198.04798 -198.04798 -0.027118267 -0.023912675 -0.030526814 -0.026915313 -198.04798 0 1913200 -198.04798 -198.04798 0.0051696889 0.004695832 0.014887133 -0.004073898 -198.04798 0 1913300 -198.04798 -198.04798 -0.00034597901 -0.0011159098 0.00093320937 -0.00085523655 -198.04798 0 1913400 -198.04798 -198.04798 0.0011942059 0.0024546732 0.0026464188 -0.0015184742 -198.04798 0 1913500 -198.04798 -198.04798 0.0037640879 0.00064402514 0.0056496362 0.0049986024 -198.04798 0 1913600 -198.04798 -198.04798 -4.9225071e-05 -5.0757269e-05 -4.4376314e-05 -5.2541629e-05 -198.04798 0 1913700 -198.04798 -198.04798 1.8386404e-06 9.3887116e-07 1.5695532e-06 3.0074968e-06 -198.04798 0 1913800 -198.04798 -198.04798 -3.52777e-09 -1.3733689e-07 8.3872916e-08 4.2880662e-08 -198.04798 0 1913900 -198.04798 -198.04798 -2.3467081e-10 -1.3865806e-10 -3.5905435e-09 3.0251891e-09 -198.04798 0 1914000 -198.04798 -198.04798 -3.3056742e-10 2.3655294e-10 -1.9470301e-09 7.1877494e-10 -198.04798 0 1914039 -198.04798 -198.04798 2.8801776e-10 3.587353e-09 1.081567e-09 -3.8048667e-09 -198.04798 0 Loop time of 48.0022 on 1 procs for 2395 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.04626296 -198.047976553 -198.047976553 Force two-norm initial, final = 0.458602 2.25812e-11 Force max component initial, final = 0.42408 1.55048e-11 Final line search alpha, max atom move = 1 1.55048e-11 Iterations, force evaluations = 2395 4789 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.557 | 44.557 | 44.557 | 0.0 | 92.82 Neigh | 0.73689 | 0.73689 | 0.73689 | 0.0 | 1.54 Comm | 0.68582 | 0.68582 | 0.68582 | 0.0 | 1.43 Output | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.00 Modify | 0.029731 | 0.029731 | 0.029731 | 0.0 | 0.06 Other | | 1.991 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 154 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 : 1914039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914039 -197.98358 -197.98358 20.13595 -48.864271 -8.7232938 117.99541 -197.98358 0 1914100 -197.98547 -197.98547 0.54207504 7.9841755 2.8147331 -9.1726835 -197.98547 0 1914200 -197.98559 -197.98559 0.53645848 -0.030907168 -0.87450814 2.5147908 -197.98559 0 1914300 -197.98562 -197.98562 3.8999198 3.7370241 4.1193957 3.8433397 -197.98562 0 1914400 -197.98564 -197.98564 0.063496498 0.098005289 -0.0048719889 0.097356194 -197.98564 0 1914500 -197.98564 -197.98564 -0.16528003 -0.2956938 -0.25769808 0.057551785 -197.98564 0 1914600 -197.98564 -197.98564 0.01518805 0.14838569 0.20934658 -0.31216812 -197.98564 0 1914700 -197.98564 -197.98564 0.095517151 -0.026906047 0.058237692 0.25521981 -197.98564 0 1914800 -197.98564 -197.98564 0.10684491 0.055084236 0.05454908 0.21090141 -197.98564 0 1914900 -197.98564 -197.98564 0.091169911 0.052562788 0.050555476 0.17039147 -197.98564 0 1915000 -197.98564 -197.98564 0.095461801 0.051055025 0.057341727 0.17798865 -197.98564 0 1915100 -197.98564 -197.98564 0.062815791 0.099405928 0.12808234 -0.039040897 -197.98564 0 1915200 -197.98564 -197.98564 0.010429333 0.033594543 0.04529314 -0.047599686 -197.98564 0 1915300 -197.98564 -197.98564 0.021978408 0.049406977 0.048020076 -0.03149183 -197.98564 0 1915400 -197.98564 -197.98564 -0.033623714 -0.071220579 -0.053107917 0.023457352 -197.98564 0 1915483 -197.98564 -197.98564 0.011205334 0.0059123806 0.004518978 0.023184644 -197.98564 0 Loop time of 30.8189 on 1 procs for 1444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.983578609 -197.98563982 -197.98563982 Force two-norm initial, final = 0.530162 0.000109132 Force max component initial, final = 0.480999 9.44859e-05 Final line search alpha, max atom move = 1 9.44859e-05 Iterations, force evaluations = 1444 2888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.965 | 26.965 | 26.965 | 0.0 | 87.49 Neigh | 2.1275 | 2.1275 | 2.1275 | 0.0 | 6.90 Comm | 0.51656 | 0.51656 | 0.51656 | 0.0 | 1.68 Output | 0.00067854 | 0.00067854 | 0.00067854 | 0.0 | 0.00 Modify | 0.0031145 | 0.0031145 | 0.0031145 | 0.0 | 0.01 Other | | 1.206 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 396 Dangerous builds = 299 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915483 -197.91943 -197.91943 22.615023 -52.079813 -4.1597897 124.08467 -197.91943 0 1915500 -197.92123 -197.92123 3.358676 33.266368 13.684187 -36.874527 -197.92123 0 1915600 -197.92151 -197.92151 -7.143241 -7.2894153 -6.3437153 -7.7965923 -197.92151 0 1915700 -197.92158 -197.92158 0.17768103 0.44221887 0.65772973 -0.56690552 -197.92158 0 1915800 -197.9216 -197.9216 -1.3052757 -1.0772589 -2.9941345 0.15556627 -197.9216 0 1915900 -197.92161 -197.92161 -0.060315776 0.0033337984 -0.0016512899 -0.18262984 -197.92161 0 1916000 -197.92161 -197.92161 -0.23146443 -0.14050743 -0.11297795 -0.44090791 -197.92161 0 1916100 -197.92161 -197.92161 -0.21789658 -0.10157736 -0.13014739 -0.42196497 -197.92161 0 1916200 -197.92161 -197.92161 -0.040384325 -0.0016688433 -0.006094329 -0.1133898 -197.92161 0 1916300 -197.92161 -197.92161 -0.20262221 -0.12202865 -0.1254884 -0.36034958 -197.92161 0 1916400 -197.92161 -197.92161 -0.11420183 -0.072611419 -0.071870754 -0.19812332 -197.92161 0 1916500 -197.92161 -197.92161 -0.089447947 -0.055381469 -0.05770313 -0.15525924 -197.92161 0 1916600 -197.92161 -197.92161 0.045969965 0.099082215 0.097751808 -0.058924128 -197.92161 0 1916700 -197.92161 -197.92161 0.047628779 0.098724307 0.097507047 -0.053345017 -197.92161 0 1916800 -197.92161 -197.92161 0.021679698 0.039550879 0.039142131 -0.013653916 -197.92161 0 1916900 -197.92161 -197.92161 -0.022502136 -0.027183751 -0.026024106 -0.014298552 -197.92161 0 1917000 -197.92161 -197.92161 -8.9993991e-05 5.2422415e-05 -0.00054508765 0.00022268327 -197.92161 0 1917100 -197.92161 -197.92161 -8.6574568e-08 -2.3202473e-06 -4.2075956e-06 6.2681192e-06 -197.92161 0 1917200 -197.92161 -197.92161 -1.4732759e-08 -2.3625895e-07 -1.166363e-07 3.0869698e-07 -197.92161 0 1917252 -197.92161 -197.92161 3.2674947e-08 5.042229e-09 3.9917165e-08 5.3065445e-08 -197.92161 0 Loop time of 36.995 on 1 procs for 1769 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.919425568 -197.921608832 -197.921608832 Force two-norm initial, final = 0.557444 2.82751e-10 Force max component initial, final = 0.505892 2.16299e-10 Final line search alpha, max atom move = 1 2.16299e-10 Iterations, force evaluations = 1769 3537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.157 | 33.157 | 33.157 | 0.0 | 89.63 Neigh | 1.5684 | 1.5684 | 1.5684 | 0.0 | 4.24 Comm | 0.59294 | 0.59294 | 0.59294 | 0.0 | 1.60 Output | 0.013066 | 0.013066 | 0.013066 | 0.0 | 0.04 Modify | 0.02859 | 0.02859 | 0.02859 | 0.0 | 0.08 Other | | 1.635 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 338 Dangerous builds = 248 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1917252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1917252 -197.85719 -197.85719 20.898745 -55.938377 -1.7325788 120.36719 -197.85719 0 1917300 -197.85905 -197.85905 -5.3855954 -14.305442 -5.5240536 3.6727092 -197.85905 0 1917400 -197.85919 -197.85919 -2.5191916 -1.6305819 0.10845911 -6.0354519 -197.85919 0 1917500 -197.85923 -197.85923 0.76787604 1.0327812 1.2279544 0.042892591 -197.85923 0 1917600 -197.85923 -197.85923 0.09312576 0.12084264 0.095109556 0.06342509 -197.85923 0 1917700 -197.85924 -197.85924 -0.13411293 -0.21419975 -0.23745831 0.049319283 -197.85924 0 1917800 -197.85924 -197.85924 -0.10115982 -0.19027526 -0.17731732 0.064113118 -197.85924 0 1917900 -197.85924 -197.85924 -0.09452465 -0.18442146 -0.17455218 0.075399698 -197.85924 0 1918000 -197.85924 -197.85924 -0.1007338 -0.12411686 -0.12162859 -0.056455959 -197.85924 0 1918100 -197.85924 -197.85924 0.0031414395 -0.022534979 -0.012696265 0.044655563 -197.85924 0 1918200 -197.85924 -197.85924 0.03904071 -0.003680042 0.0052413596 0.11556081 -197.85924 0 1918300 -197.85924 -197.85924 0.0096875479 0.026310228 0.025577656 -0.02282524 -197.85924 0 1918400 -197.85924 -197.85924 -0.00073080942 -0.00089860712 -0.00084775286 -0.00044606829 -197.85924 0 1918500 -197.85924 -197.85924 7.832712e-07 1.5136977e-06 4.4923796e-07 3.868779e-07 -197.85924 0 1918600 -197.85924 -197.85924 2.0527302e-08 -5.8537431e-08 1.6011172e-07 -3.9992381e-08 -197.85924 0 1918700 -197.85924 -197.85924 -2.6109593e-08 -2.4235307e-08 -1.1916239e-08 -4.2177234e-08 -197.85924 0 1918707 -197.85924 -197.85924 8.0953484e-09 -1.9372707e-08 3.604118e-08 7.6175725e-09 -197.85924 0 Loop time of 30.7161 on 1 procs for 1455 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.857193963 -197.859235463 -197.859235463 Force two-norm initial, final = 0.54953 1.71159e-10 Force max component initial, final = 0.49083 1.46985e-10 Final line search alpha, max atom move = 1 1.46985e-10 Iterations, force evaluations = 1455 2910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.684 | 27.684 | 27.684 | 0.0 | 90.13 Neigh | 1.3024 | 1.3024 | 1.3024 | 0.0 | 4.24 Comm | 0.57704 | 0.57704 | 0.57704 | 0.0 | 1.88 Output | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.00 Modify | 0.016204 | 0.016204 | 0.016204 | 0.0 | 0.05 Other | | 1.136 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 266 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918707 -197.79964 -197.79964 19.978071 -53.306556 -0.11958231 113.36035 -197.79964 0 1918800 -197.80133 -197.80133 0.2799737 -0.35350893 1.9956795 -0.80224949 -197.80133 0 1918900 -197.80137 -197.80137 0.59535334 1.2715552 1.1217513 -0.60724639 -197.80137 0 1919000 -197.80138 -197.80138 -1.2433622 -1.6796013 -1.6685466 -0.38193868 -197.80138 0 1919100 -197.80139 -197.80139 0.79220355 1.0861134 1.6534879 -0.36299072 -197.80139 0 1919200 -197.80139 -197.80139 0.18253073 0.048455542 0.011750796 0.48738584 -197.80139 0 1919300 -197.80139 -197.80139 0.085491627 0.027007439 0.027334088 0.20213335 -197.80139 0 1919400 -197.80139 -197.80139 0.14851397 0.060873986 0.072425324 0.31224261 -197.80139 0 1919500 -197.80139 -197.80139 0.19173836 0.37363635 0.36224529 -0.16066655 -197.80139 0 1919600 -197.80139 -197.80139 0.084950591 0.1930435 0.18444719 -0.12263892 -197.80139 0 1919700 -197.80139 -197.80139 0.038328645 0.093307717 0.090463019 -0.068784801 -197.80139 0 1919800 -197.80139 -197.80139 -0.0060800662 -0.0033987556 -0.0045078357 -0.010333607 -197.80139 0 1919900 -197.80139 -197.80139 0.052821919 0.028546886 0.034465375 0.095453496 -197.80139 0 1920000 -197.80139 -197.80139 0.0005221124 0.0011663226 0.00031152362 8.849098e-05 -197.80139 0 1920100 -197.80139 -197.80139 -0.0010150058 0.0021119226 -0.0025973245 -0.0025596156 -197.80139 0 1920176 -197.80139 -197.80139 1.0012441e-06 -2.4940644e-06 -3.7431005e-06 9.2408971e-06 -197.80139 0 Loop time of 31.7192 on 1 procs for 1469 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.799639443 -197.801394459 -197.801394459 Force two-norm initial, final = 0.51845 3.21643e-07 Force max component initial, final = 0.462354 7.12533e-08 Final line search alpha, max atom move = 0.5 3.56267e-08 Iterations, force evaluations = 1469 2938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.189 | 28.189 | 28.189 | 0.0 | 88.87 Neigh | 1.7077 | 1.7077 | 1.7077 | 0.0 | 5.38 Comm | 0.54888 | 0.54888 | 0.54888 | 0.0 | 1.73 Output | 0.00065851 | 0.00065851 | 0.00065851 | 0.0 | 0.00 Modify | 0.015824 | 0.015824 | 0.015824 | 0.0 | 0.05 Other | | 1.257 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 348 Dangerous builds = 265 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920176 -197.83179 -197.83179 -10.915812 2.5610279 23.293204 -58.601668 -197.83179 0 1920200 -197.8322 -197.8322 -1.8882961 0.40445144 -8.6260048 2.556665 -197.8322 0 1920300 -197.83225 -197.83225 -0.89268138 -0.93097177 -0.99195885 -0.75511354 -197.83225 0 1920400 -197.83227 -197.83227 -0.094817987 -0.30373877 0.51293669 -0.49365188 -197.83227 0 1920500 -197.83227 -197.83227 0.018289832 -0.0019254253 -0.0010560271 0.057850948 -197.83227 0 1920600 -197.83227 -197.83227 -0.0068825159 0.015167371 -0.016130503 -0.019684416 -197.83227 0 1920700 -197.83227 -197.83227 0.037590917 0.089314177 0.084360039 -0.060901465 -197.83227 0 1920800 -197.83227 -197.83227 0.011416483 0.030230669 0.030061581 -0.026042801 -197.83227 0 1920900 -197.83227 -197.83227 0.0036069333 0.005009229 0.0049178503 0.00089372078 -197.83227 0 1921000 -197.83227 -197.83227 0.016141974 0.031620036 0.030589841 -0.013783956 -197.83227 0 1921100 -197.83227 -197.83227 0.010215995 0.02074212 0.020058774 -0.010152911 -197.83227 0 1921200 -197.83227 -197.83227 0.0061139844 0.013337199 0.012861854 -0.0078571002 -197.83227 0 1921300 -197.83227 -197.83227 8.3346113e-05 0.00029365411 0.00089588481 -0.00093950058 -197.83227 0 1921400 -197.83227 -197.83227 0.00076252901 0.00077765698 0.00074778555 0.00076214451 -197.83227 0 1921500 -197.83227 -197.83227 6.3294655e-05 -4.1762617e-05 0.00021607132 1.5575264e-05 -197.83227 0 1921517 -197.83227 -197.83227 0.00013596567 0.00025943415 0.00029418569 -0.00014572283 -197.83227 0 Loop time of 28.0297 on 1 procs for 1341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.831785583 -197.832269261 -197.832269261 Force two-norm initial, final = 0.261383 2.19677e-06 Force max component initial, final = 0.239063 1.19984e-06 Final line search alpha, max atom move = 1 1.19984e-06 Iterations, force evaluations = 1341 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.276 | 25.276 | 25.276 | 0.0 | 90.18 Neigh | 1.1394 | 1.1394 | 1.1394 | 0.0 | 4.06 Comm | 0.445 | 0.445 | 0.445 | 0.0 | 1.59 Output | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.00 Modify | 0.011677 | 0.011677 | 0.011677 | 0.0 | 0.04 Other | | 1.156 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 216 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921517 -197.78158 -197.78158 15.75223 -50.778517 2.5862293 95.448977 -197.78158 0 1921600 -197.78281 -197.78281 3.2626781 3.6615551 5.2868684 0.83961069 -197.78281 0 1921700 -197.78284 -197.78284 0.41350138 1.0019244 -1.6433825 1.8819622 -197.78284 0 1921800 -197.78284 -197.78284 -0.0022218927 0.050712695 0.42715383 -0.4845322 -197.78284 0 1921900 -197.78284 -197.78284 -0.013886522 -0.063628041 0.016533814 0.0054346612 -197.78284 0 1922000 -197.78284 -197.78284 0.033975992 0.023537025 0.028583619 0.049807334 -197.78284 0 1922100 -197.78284 -197.78284 0.033474075 -0.005424943 -0.0025766914 0.10842386 -197.78284 0 1922200 -197.78284 -197.78284 0.085947179 0.041405045 0.045173439 0.17126305 -197.78284 0 1922300 -197.78284 -197.78284 -0.020313621 -0.014145155 -0.020148115 -0.026647594 -197.78284 0 1922400 -197.78284 -197.78284 -0.0014948671 -0.0035146563 -0.0021919457 0.0012220007 -197.78284 0 1922493 -197.78284 -197.78284 0.0012168214 4.7932516e-05 0.00020539213 0.0033971396 -197.78284 0 Loop time of 20.4532 on 1 procs for 976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.781577281 -197.782844939 -197.782844939 Force two-norm initial, final = 0.447431 1.48956e-05 Force max component initial, final = 0.389334 1.38548e-05 Final line search alpha, max atom move = 1 1.38548e-05 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.449 | 18.449 | 18.449 | 0.0 | 90.20 Neigh | 0.86466 | 0.86466 | 0.86466 | 0.0 | 4.23 Comm | 0.42309 | 0.42309 | 0.42309 | 0.0 | 2.07 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.010754 | 0.010754 | 0.010754 | 0.0 | 0.05 Other | | 0.7049 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 171 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 : 1922493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922493 -197.74089 -197.74089 13.868405 -42.179791 2.9367873 80.848219 -197.74089 0 1922500 -197.74156 -197.74156 17.422882 42.444533 25.960447 -16.136334 -197.74156 0 1922600 -197.74175 -197.74175 0.15416295 0.39916937 -0.057635895 0.12095537 -197.74175 0 1922700 -197.74177 -197.74177 -0.15100234 0.32996704 -0.13471012 -0.64826392 -197.74177 0 1922800 -197.74177 -197.74177 0.016075539 -0.014028306 0.0074578382 0.054797085 -197.74177 0 1922900 -197.74177 -197.74177 0.24149073 0.54548656 0.33079464 -0.15180901 -197.74177 0 1923000 -197.74177 -197.74177 -0.073657268 -0.11792215 -0.17075306 0.067703399 -197.74177 0 1923100 -197.74177 -197.74177 -0.033760018 -0.073544863 -0.048776444 0.021041255 -197.74177 0 1923200 -197.74177 -197.74177 0.0040574571 -0.0055943436 0.011416928 0.0063497868 -197.74177 0 1923300 -197.74177 -197.74177 -0.037401058 -0.047622665 -0.048367332 -0.016213177 -197.74177 0 1923400 -197.74177 -197.74177 -0.00038366134 0.00079703577 -0.00085091294 -0.0010971069 -197.74177 0 1923435 -197.74177 -197.74177 0.0052297747 0.0047756332 0.0067583467 0.0041553442 -197.74177 0 Loop time of 19.4949 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.740888307 -197.741769465 -197.741769465 Force two-norm initial, final = 0.377397 3.78156e-05 Force max component initial, final = 0.329835 2.75739e-05 Final line search alpha, max atom move = 1 2.75739e-05 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.904 | 17.904 | 17.904 | 0.0 | 91.84 Neigh | 0.57758 | 0.57758 | 0.57758 | 0.0 | 2.96 Comm | 0.19648 | 0.19648 | 0.19648 | 0.0 | 1.01 Output | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.00 Modify | 0.014694 | 0.014694 | 0.014694 | 0.0 | 0.08 Other | | 0.8019 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 109 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1923435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923435 -197.70985 -197.70985 11.265051 -30.836797 2.8077661 61.824185 -197.70985 0 1923500 -197.71035 -197.71035 -0.43648307 -1.7258606 0.45184125 -0.035429909 -197.71035 0 1923600 -197.71037 -197.71037 0.20303701 0.23783946 -0.27279163 0.64406318 -197.71037 0 1923700 -197.71037 -197.71037 0.0081539788 0.16852972 -0.015001092 -0.12906669 -197.71037 0 1923800 -197.71037 -197.71037 -0.26953652 -0.20214464 -0.3664909 -0.23997401 -197.71037 0 1923900 -197.71037 -197.71037 0.082805287 0.062596766 0.067438126 0.11838097 -197.71037 0 1924000 -197.71037 -197.71037 0.024983781 0.0065150086 0.0098122764 0.058624059 -197.71037 0 1924100 -197.71037 -197.71037 -0.031449457 -0.057073668 -0.053706777 0.016432073 -197.71037 0 1924200 -197.71037 -197.71037 0.0059072598 0.031026427 0.0027335899 -0.016038237 -197.71037 0 1924218 -197.71037 -197.71037 -0.0060801104 -0.010735594 0.002727865 -0.010232602 -197.71037 0 Loop time of 16.2128 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.709852455 -197.710371697 -197.710371697 Force two-norm initial, final = 0.286121 6.58623e-05 Force max component initial, final = 0.252261 4.38157e-05 Final line search alpha, max atom move = 1 4.38157e-05 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.882 | 14.882 | 14.882 | 0.0 | 91.79 Neigh | 0.34929 | 0.34929 | 0.34929 | 0.0 | 2.15 Comm | 0.29693 | 0.29693 | 0.29693 | 0.0 | 1.83 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 0.01 Other | | 0.6826 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1924218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924218 -197.68948 -197.68948 8.2058242 -19.041647 2.3175582 41.341561 -197.68948 0 1924300 -197.68969 -197.68969 -0.16726384 1.2902424 0.87317319 -2.6652071 -197.68969 0 1924400 -197.68971 -197.68971 -0.055066471 -0.47832214 -0.094182558 0.40730529 -197.68971 0 1924500 -197.68971 -197.68971 -0.20718024 0.14617706 0.047081076 -0.81479886 -197.68971 0 1924600 -197.68971 -197.68971 0.06704351 0.0086094643 0.016753667 0.1757674 -197.68971 0 1924700 -197.68971 -197.68971 0.028218483 0.0036039635 0.013559007 0.067492478 -197.68971 0 1924800 -197.68971 -197.68971 0.0037410598 -0.0068700613 -0.0055444126 0.023637653 -197.68971 0 1924900 -197.68971 -197.68971 0.0952243 0.060413464 0.064611111 0.16064832 -197.68971 0 1925000 -197.68971 -197.68971 -0.023782988 -0.021683718 -0.017004366 -0.032660881 -197.68971 0 1925100 -197.68971 -197.68971 -0.0034079425 -0.015366403 -0.0080784005 0.013220976 -197.68971 0 1925131 -197.68971 -197.68971 0.01155162 0.0016518748 0.00041141118 0.032591575 -197.68971 0 Loop time of 19.1268 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 = -197.689479286 -197.689708567 -197.689708567 Force two-norm initial, final = 0.188669 0.000133609 Force max component initial, final = 0.168707 0.000132994 Final line search alpha, max atom move = 1 0.000132994 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.071 | 17.071 | 17.071 | 0.0 | 89.25 Neigh | 1.036 | 1.036 | 1.036 | 0.0 | 5.42 Comm | 0.22252 | 0.22252 | 0.22252 | 0.0 | 1.16 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0023327 | 0.0023327 | 0.0023327 | 0.0 | 0.01 Other | | 0.7945 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1925131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925131 -197.68024 -197.68024 2.7461083 -11.417465 0.97696849 18.678821 -197.68024 0 1925200 -197.68029 -197.68029 -0.82901661 -0.41472777 -0.80460849 -1.2677136 -197.68029 0 1925300 -197.6803 -197.6803 0.74306398 0.32932681 0.50025042 1.3996147 -197.6803 0 1925400 -197.6803 -197.6803 0.1202076 0.033167203 0.051073555 0.27638205 -197.6803 0 1925500 -197.6803 -197.6803 0.1383469 0.16638778 -0.0062102733 0.25486321 -197.6803 0 1925600 -197.6803 -197.6803 -0.049181268 0.006717118 -0.0083313165 -0.14592961 -197.6803 0 1925700 -197.6803 -197.6803 0.0060638045 0.027924495 0.025162733 -0.034895815 -197.6803 0 1925800 -197.6803 -197.6803 0.029772424 0.079306716 0.072100452 -0.062089897 -197.6803 0 1925900 -197.6803 -197.6803 0.0074955317 0.0062420151 0.0040701689 0.012174411 -197.6803 0 1925989 -197.6803 -197.6803 -0.00059414002 0.0011979591 0.00074971159 -0.0037300907 -197.6803 0 Loop time of 17.3845 on 1 procs for 858 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.680243857 -197.680295865 -197.680295865 Force two-norm initial, final = 0.0906808 1.77008e-05 Force max component initial, final = 0.0762315 1.52227e-05 Final line search alpha, max atom move = 1 1.52227e-05 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.283 | 16.283 | 16.283 | 0.0 | 93.66 Neigh | 0.24427 | 0.24427 | 0.24427 | 0.0 | 1.41 Comm | 0.1955 | 0.1955 | 0.1955 | 0.0 | 1.12 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.002248 | 0.002248 | 0.002248 | 0.0 | 0.01 Other | | 0.6594 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 1925989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925989 -197.68243 -197.68243 -0.063621327 3.1614661 0.15932087 -3.511651 -197.68243 0 1926000 -197.68244 -197.68244 -0.79050813 -2.2951284 0.46283717 -0.53923318 -197.68244 0 1926100 -197.68244 -197.68244 -0.068701655 0.059180039 -0.018660668 -0.24662434 -197.68244 0 1926200 -197.68244 -197.68244 -0.15297114 -0.058418099 -0.077344873 -0.32315046 -197.68244 0 1926300 -197.68244 -197.68244 -0.13437146 -0.074008695 -0.069299108 -0.25980659 -197.68244 0 1926400 -197.68244 -197.68244 0.085451861 -0.014867515 -0.06507898 0.33630208 -197.68244 0 1926500 -197.68244 -197.68244 0.064017276 0.034195176 0.043384375 0.11447228 -197.68244 0 1926600 -197.68244 -197.68244 0.057165478 0.02361959 0.039391589 0.10848525 -197.68244 0 1926700 -197.68244 -197.68244 -0.068977706 -0.068159486 0.11758554 -0.25635918 -197.68244 0 1926800 -197.68244 -197.68244 0.015014832 0.014039229 0.014768939 0.016236328 -197.68244 0 1926900 -197.68244 -197.68244 0.022616396 0.027447904 0.020426632 0.019974651 -197.68244 0 1927000 -197.68244 -197.68244 0.0041051485 0.0046303752 0.0046059617 0.0030791086 -197.68244 0 1927100 -197.68244 -197.68244 0.001757249 -0.003558549 0.0030458895 0.0057844065 -197.68244 0 1927200 -197.68244 -197.68244 -0.0016706851 -0.0059597178 0.0042061734 -0.0032585108 -197.68244 0 1927300 -197.68244 -197.68244 0.0013997308 0.0024727029 0.0036738184 -0.0019473288 -197.68244 0 1927400 -197.68244 -197.68244 -7.7183685e-06 0.0021561662 -0.003090576 0.00091125466 -197.68244 0 1927500 -197.68244 -197.68244 2.2009114e-05 -0.00010640773 0.00013047644 4.1958629e-05 -197.68244 0 1927600 -197.68244 -197.68244 1.3815327e-05 1.4420155e-05 1.0414777e-05 1.6611049e-05 -197.68244 0 1927700 -197.68244 -197.68244 4.557616e-07 2.6779049e-06 -7.2204309e-07 -5.8857701e-07 -197.68244 0 1927800 -197.68244 -197.68244 3.3904323e-07 4.4169713e-07 4.3830624e-07 1.3712632e-07 -197.68244 0 1927900 -197.68244 -197.68244 5.9627682e-09 3.5467358e-09 7.3695131e-09 6.9720558e-09 -197.68244 0 1927970 -197.68244 -197.68244 2.3230434e-09 3.0136163e-09 -3.4893804e-09 7.4448944e-09 -197.68244 0 Loop time of 39.4109 on 1 procs for 1981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.682431942 -197.682439056 -197.682439056 Force two-norm initial, final = 0.0200743 3.75815e-11 Force max component initial, final = 0.0143321 3.0385e-11 Final line search alpha, max atom move = 1 3.0385e-11 Iterations, force evaluations = 1981 3960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.233 | 37.233 | 37.233 | 0.0 | 94.47 Neigh | 0.011294 | 0.011294 | 0.011294 | 0.0 | 0.03 Comm | 0.5236 | 0.5236 | 0.5236 | 0.0 | 1.33 Output | 0.00099015 | 0.00099015 | 0.00099015 | 0.0 | 0.00 Modify | 0.033384 | 0.033384 | 0.033384 | 0.0 | 0.08 Other | | 1.608 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 1927970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927970 -197.6959 -197.6959 -5.2587334 12.900262 -1.3984872 -27.277975 -197.6959 0 1928000 -197.69599 -197.69599 0.2268544 1.2947075 -1.0253518 0.41120752 -197.69599 0 1928100 -197.696 -197.696 -0.010395957 -0.19708075 -0.45714411 0.623037 -197.696 0 1928200 -197.696 -197.696 -0.67668377 -0.32965046 -0.21280025 -1.4876006 -197.696 0 1928300 -197.696 -197.696 -0.11218358 -0.079123366 -0.10689518 -0.15053219 -197.696 0 1928400 -197.696 -197.696 0.08430189 0.036262165 0.029612174 0.18703133 -197.696 0 1928500 -197.696 -197.696 0.094506584 0.033123391 0.059081968 0.19131439 -197.696 0 1928600 -197.696 -197.696 0.083768175 0.040220706 0.054525732 0.15655809 -197.696 0 1928700 -197.696 -197.696 -0.0075610784 -0.010521989 0.033357922 -0.045519168 -197.696 0 1928800 -197.696 -197.696 0.19544892 0.13646668 0.23138371 0.21849638 -197.696 0 1928900 -197.696 -197.696 0.0014476738 0.001639925 4.8975259e-05 0.0026541212 -197.696 0 1929000 -197.696 -197.696 -0.0016926221 -0.0017831949 -0.0017921262 -0.0015025451 -197.696 0 1929051 -197.696 -197.696 -3.7966505e-07 4.1917148e-06 -3.0636512e-05 2.5305802e-05 -197.696 0 Loop time of 21.8888 on 1 procs for 1081 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.695899884 -197.696000381 -197.696000381 Force two-norm initial, final = 0.124969 2.07305e-07 Force max component initial, final = 0.111329 1.25032e-07 Final line search alpha, max atom move = 1 1.25032e-07 Iterations, force evaluations = 1081 2161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.326 | 20.326 | 20.326 | 0.0 | 92.86 Neigh | 0.29757 | 0.29757 | 0.29757 | 0.0 | 1.36 Comm | 0.28634 | 0.28634 | 0.28634 | 0.0 | 1.31 Output | 0.00055671 | 0.00055671 | 0.00055671 | 0.0 | 0.00 Modify | 0.0025749 | 0.0025749 | 0.0025749 | 0.0 | 0.01 Other | | 0.9757 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 1929051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929051 -197.72023 -197.72023 -9.7057809 21.772012 -2.2923375 -48.597017 -197.72023 0 1929100 -197.72052 -197.72052 -1.0357041 -1.1960995 1.3390208 -3.2500337 -197.72052 0 1929200 -197.72054 -197.72054 -0.34054732 -1.9073643 0.19953168 0.68619068 -197.72054 0 1929300 -197.72055 -197.72055 -0.2569815 -0.28157186 -0.31214833 -0.17722431 -197.72055 0 1929400 -197.72055 -197.72055 -0.25629251 -0.37649131 -0.23021529 -0.16217093 -197.72055 0 1929500 -197.72055 -197.72055 -0.031604825 -0.014271241 -0.014463247 -0.066079988 -197.72055 0 1929600 -197.72055 -197.72055 0.064613707 0.073930043 0.072684497 0.04722658 -197.72055 0 1929700 -197.72055 -197.72055 0.0023521919 0.0034763506 0.0056287065 -0.0020484814 -197.72055 0 1929800 -197.72055 -197.72055 0.010004188 0.018887264 0.024502779 -0.01337748 -197.72055 0 1929900 -197.72055 -197.72055 -0.00053469675 -0.00087931218 -0.00095988782 0.00023510973 -197.72055 0 1930000 -197.72055 -197.72055 3.5574193e-07 -5.5841236e-07 -5.5498744e-07 2.1806256e-06 -197.72055 0 1930100 -197.72055 -197.72055 -4.5918479e-09 -6.2246887e-08 1.9267403e-08 2.9203941e-08 -197.72055 0 1930200 -197.72055 -197.72055 2.1772813e-09 -3.156844e-09 9.6089339e-09 7.9753988e-11 -197.72055 0 1930268 -197.72055 -197.72055 -4.4964938e-10 3.0657249e-10 -3.95507e-10 -1.2600136e-09 -197.72055 0 Loop time of 24.9792 on 1 procs for 1217 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.720234415 -197.720548916 -197.720548916 Force two-norm initial, final = 0.220544 6.14132e-12 Force max component initial, final = 0.198326 5.14244e-12 Final line search alpha, max atom move = 1 5.14244e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.783 | 22.783 | 22.783 | 0.0 | 91.21 Neigh | 0.7229 | 0.7229 | 0.7229 | 0.0 | 2.89 Comm | 0.45808 | 0.45808 | 0.45808 | 0.0 | 1.83 Output | 0.012811 | 0.012811 | 0.012811 | 0.0 | 0.05 Modify | 0.0028157 | 0.0028157 | 0.0028157 | 0.0 | 0.01 Other | | 0.9994 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 136 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 : 1930268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930268 -197.75481 -197.75481 -11.09954 34.147977 -1.7442465 -65.702351 -197.75481 0 1930300 -197.75536 -197.75536 0.87613213 1.9894829 1.6027985 -0.96388497 -197.75536 0 1930400 -197.7554 -197.7554 0.38080831 -1.2687659 0.18047437 2.2307165 -197.7554 0 1930500 -197.75542 -197.75542 -0.3152958 -0.16508358 -0.72139321 -0.059410615 -197.75542 0 1930600 -197.75542 -197.75542 0.1753133 0.093867588 0.012958373 0.41911395 -197.75542 0 1930700 -197.75542 -197.75542 0.041101551 0.075467787 0.07257859 -0.024741724 -197.75542 0 1930800 -197.75542 -197.75542 -0.10263646 -0.0071745904 0.0085276966 -0.30926249 -197.75542 0 1930900 -197.75542 -197.75542 0.021327378 -0.012517591 0.0059232139 0.070576511 -197.75542 0 1931000 -197.75542 -197.75542 0.054808645 0.040207562 0.078988645 0.045229728 -197.75542 0 1931100 -197.75542 -197.75542 0.0017594124 -0.0041719159 -0.0021294433 0.011579596 -197.75542 0 1931200 -197.75542 -197.75542 -0.0027783391 -0.0014617626 0.0023945927 -0.0092678474 -197.75542 0 1931300 -197.75542 -197.75542 4.2038238e-07 0.0001406645 0.00015978493 -0.00029918828 -197.75542 0 1931324 -197.75542 -197.75542 -8.7532351e-07 -7.9536861e-07 -5.6251924e-07 -1.2680827e-06 -197.75542 0 Loop time of 22.4583 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.75480803 -197.755418722 -197.755418722 Force two-norm initial, final = 0.306498 6.56567e-08 Force max component initial, final = 0.268106 1.58628e-08 Final line search alpha, max atom move = 1 1.58628e-08 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.284 | 20.284 | 20.284 | 0.0 | 90.32 Neigh | 1.0491 | 1.0491 | 1.0491 | 0.0 | 4.67 Comm | 0.33416 | 0.33416 | 0.33416 | 0.0 | 1.49 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.002732 | 0.002732 | 0.002732 | 0.0 | 0.01 Other | | 0.7881 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 224 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931324 -197.79851 -197.79851 -14.055165 43.001171 -2.6089448 -82.55772 -197.79851 0 1931400 -197.79944 -197.79944 0.051393567 -1.4594903 -1.3326195 2.9462905 -197.79944 0 1931500 -197.79947 -197.79947 -0.7197593 -2.1116605 -0.59250088 0.54488351 -197.79947 0 1931600 -197.79948 -197.79948 -0.078493554 -0.25001532 -0.3886476 0.40318226 -197.79948 0 1931700 -197.79948 -197.79948 0.024668149 0.023151377 0.023218292 0.027634779 -197.79948 0 1931800 -197.79948 -197.79948 -0.06892258 -0.060361903 -0.061207965 -0.085197872 -197.79948 0 1931900 -197.79948 -197.79948 -0.093958843 -0.050395629 -0.053996555 -0.17748434 -197.79948 0 1932000 -197.79948 -197.79948 -0.082174652 -0.055443637 -0.057708336 -0.13337198 -197.79948 0 1932100 -197.79948 -197.79948 -0.0025571995 -0.0023761676 -0.0034587047 -0.0018367263 -197.79948 0 1932200 -197.79948 -197.79948 -0.012965745 -0.021977171 -0.021354975 0.0044349117 -197.79948 0 1932300 -197.79948 -197.79948 -0.0092964867 -0.017732901 -0.014906869 0.0047503101 -197.79948 0 1932400 -197.79948 -197.79948 -0.028173614 -0.052137147 -0.0028457754 -0.029537919 -197.79948 0 1932500 -197.79948 -197.79948 -0.0093165944 -0.0062572975 -0.0058766997 -0.015815786 -197.79948 0 1932575 -197.79948 -197.79948 -0.0024544022 -0.0074712803 -0.0063102988 0.0064183726 -197.79948 0 Loop time of 26.6924 on 1 procs for 1251 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.798507374 -197.799484771 -197.799484771 Force two-norm initial, final = 0.385292 4.81529e-05 Force max component initial, final = 0.336844 3.04728e-05 Final line search alpha, max atom move = 1 3.04728e-05 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.714 | 23.714 | 23.714 | 0.0 | 88.84 Neigh | 1.4686 | 1.4686 | 1.4686 | 0.0 | 5.50 Comm | 0.50706 | 0.50706 | 0.50706 | 0.0 | 1.90 Output | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.00 Modify | 0.015482 | 0.015482 | 0.015482 | 0.0 | 0.06 Other | | 0.9868 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 294 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932575 -197.84986 -197.84986 -16.44765 47.693793 -1.2866348 -95.750109 -197.84986 0 1932600 -197.85096 -197.85096 2.1339707 12.079769 14.080375 -19.758232 -197.85096 0 1932700 -197.85117 -197.85117 0.47697039 0.46367654 0.55531012 0.41192452 -197.85117 0 1932800 -197.8512 -197.8512 0.1465829 0.090038586 0.18436068 0.16534944 -197.8512 0 1932900 -197.8512 -197.8512 0.083794248 0.13993863 0.12977436 -0.018330252 -197.8512 0 1933000 -197.8512 -197.8512 0.10969486 0.20786087 0.2021588 -0.080935073 -197.8512 0 1933100 -197.8512 -197.8512 -0.27200511 -0.26930357 -0.2486558 -0.29805596 -197.8512 0 1933200 -197.8512 -197.8512 0.10590662 0.034814511 0.063078432 0.2198269 -197.8512 0 1933300 -197.8512 -197.8512 -0.017328381 -0.048431256 -0.045074843 0.041520954 -197.8512 0 1933400 -197.8512 -197.8512 -0.044103863 -0.041380951 -0.018012878 -0.072917761 -197.8512 0 1933500 -197.8512 -197.8512 -0.040810984 -0.036847202 -0.027916496 -0.057669255 -197.8512 0 1933600 -197.8512 -197.8512 0.0021463295 0.0021219601 0.0027677302 0.0015492982 -197.8512 0 1933700 -197.8512 -197.8512 0.0057979836 0.022669031 0.0021191893 -0.0073942694 -197.8512 0 1933800 -197.8512 -197.8512 -0.0105633 -0.016898908 -0.015004531 0.00021353792 -197.8512 0 1933900 -197.8512 -197.8512 -0.00043116795 -0.00018104688 -0.00045743283 -0.00065502415 -197.8512 0 1934000 -197.8512 -197.8512 -1.2141626e-06 -9.1845553e-06 -9.5359285e-06 1.5077996e-05 -197.8512 0 1934100 -197.8512 -197.8512 -7.3226041e-06 -0.0001170395 6.7276311e-05 2.7795375e-05 -197.8512 0 1934200 -197.8512 -197.8512 1.0744078e-07 -2.8634696e-06 -3.3369073e-06 6.5226993e-06 -197.8512 0 1934300 -197.8512 -197.8512 2.3675266e-06 3.0654103e-06 -2.8155981e-06 6.8527677e-06 -197.8512 0 1934400 -197.8512 -197.8512 -4.4729601e-07 -4.1452632e-07 -4.6241755e-07 -4.6494416e-07 -197.8512 0 1934402 -197.8512 -197.8512 -3.0637065e-08 -1.7724517e-07 -9.7203415e-08 1.8253739e-07 -197.8512 0 Loop time of 37.7036 on 1 procs for 1827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.849859096 -197.851202981 -197.851202981 Force two-norm initial, final = 0.442752 1.15928e-09 Force max component initial, final = 0.390612 7.44774e-10 Final line search alpha, max atom move = 1 7.44774e-10 Iterations, force evaluations = 1827 3653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.316 | 34.316 | 34.316 | 0.0 | 91.01 Neigh | 1.22 | 1.22 | 1.22 | 0.0 | 3.24 Comm | 0.60705 | 0.60705 | 0.60705 | 0.0 | 1.61 Output | 0.00090218 | 0.00090218 | 0.00090218 | 0.0 | 0.00 Modify | 0.041095 | 0.041095 | 0.041095 | 0.0 | 0.11 Other | | 1.519 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 232 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934402 -197.90689 -197.90689 -16.630178 53.345471 0.25133026 -103.48733 -197.90689 0 1934500 -197.90842 -197.90842 -3.2325336 -1.7761582 -4.9508955 -2.9705473 -197.90842 0 1934600 -197.90853 -197.90853 0.029456517 -1.3391147 1.4096967 0.017787521 -197.90853 0 1934700 -197.90854 -197.90854 0.33365668 0.18115956 0.37396947 0.44584101 -197.90854 0 1934800 -197.90854 -197.90854 -0.10874991 -0.1088655 -0.21527879 -0.0021054431 -197.90854 0 1934900 -197.90854 -197.90854 -0.13571361 -0.25477836 -0.21571181 0.063349332 -197.90854 0 1935000 -197.90854 -197.90854 -0.072643432 -0.12113444 -0.14095044 0.044154583 -197.90854 0 1935100 -197.90854 -197.90854 -0.038956669 -0.084158703 -0.082239039 0.049527736 -197.90854 0 1935200 -197.90854 -197.90854 -0.074714418 -0.045076779 -0.046114546 -0.13295193 -197.90854 0 1935300 -197.90854 -197.90854 -0.055354293 -0.042336512 -0.042636551 -0.081089816 -197.90854 0 1935400 -197.90854 -197.90854 -0.045990442 0.059529535 -0.047081901 -0.15041896 -197.90854 0 1935500 -197.90854 -197.90854 -0.049847726 -0.10151949 -0.078507749 0.030484066 -197.90854 0 1935600 -197.90854 -197.90854 -0.02828975 -0.056808134 -0.051171901 0.023110784 -197.90854 0 1935700 -197.90854 -197.90854 -0.0087310438 0.0072241247 0.0026170882 -0.036034344 -197.90854 0 1935800 -197.90854 -197.90854 -0.001597819 -0.015867093 0.0089090263 0.0021646099 -197.90854 0 1935807 -197.90854 -197.90854 0.0015400078 0.0046727568 -0.0025501377 0.0024974043 -197.90854 0 Loop time of 29.494 on 1 procs for 1405 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.906889868 -197.90854376 -197.90854376 Force two-norm initial, final = 0.481922 2.81632e-05 Force max component initial, final = 0.422102 1.90503e-05 Final line search alpha, max atom move = 1 1.90503e-05 Iterations, force evaluations = 1405 2810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.491 | 26.491 | 26.491 | 0.0 | 89.82 Neigh | 1.3996 | 1.3996 | 1.3996 | 0.0 | 4.75 Comm | 0.41276 | 0.41276 | 0.41276 | 0.0 | 1.40 Output | 0.012844 | 0.012844 | 0.012844 | 0.0 | 0.04 Modify | 0.019709 | 0.019709 | 0.019709 | 0.0 | 0.07 Other | | 1.158 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 268 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1935807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935807 -197.96695 -197.96695 -18.927999 52.131247 -0.44857176 -108.46667 -197.96695 0 1935900 -197.96869 -197.96869 -5.6072794 -14.824591 -0.49162195 -1.5056251 -197.96869 0 1936000 -197.96877 -197.96877 2.4641083 2.2218093 1.860379 3.3101366 -197.96877 0 1936100 -197.9688 -197.9688 -1.1487617 -0.82771431 -1.9655586 -0.65301224 -197.9688 0 1936200 -197.9688 -197.9688 -0.40944987 -0.64412028 -0.17819693 -0.40603241 -197.9688 0 1936300 -197.9688 -197.9688 0.10886609 0.15023942 0.15595554 0.020403321 -197.9688 0 1936400 -197.9688 -197.9688 0.094068204 0.22317934 0.2102352 -0.15120993 -197.9688 0 1936500 -197.9688 -197.9688 0.035060916 0.10203883 0.10262499 -0.099481073 -197.9688 0 1936600 -197.9688 -197.9688 0.093037264 0.18971439 0.1399651 -0.0505677 -197.9688 0 1936700 -197.9688 -197.9688 -0.14569033 -0.17128631 -0.23439994 -0.031384742 -197.9688 0 1936800 -197.9688 -197.9688 0.066240782 0.12009591 0.13343631 -0.054809875 -197.9688 0 1936900 -197.9688 -197.9688 0.035556285 0.066285587 0.065608796 -0.025225527 -197.9688 0 1937000 -197.9688 -197.9688 0.026547701 0.062293403 0.069400548 -0.05205085 -197.9688 0 1937100 -197.9688 -197.9688 0.010769059 0.035419995 0.038370235 -0.041483054 -197.9688 0 1937200 -197.9688 -197.9688 0.0080247873 0.023853579 0.020470361 -0.020249578 -197.9688 0 1937300 -197.9688 -197.9688 -0.022374057 -0.024955045 -0.023998838 -0.018168287 -197.9688 0 1937400 -197.9688 -197.9688 -0.015206087 -0.021390193 -0.025844849 0.0016167818 -197.9688 0 1937500 -197.9688 -197.9688 -0.0015359144 -0.0037471596 -0.0021910077 0.001330424 -197.9688 0 1937600 -197.9688 -197.9688 -0.0014597196 -0.0014188055 -0.00070644922 -0.002253904 -197.9688 0 1937700 -197.9688 -197.9688 0.0011427641 0.0012189218 0.0023267434 -0.00011737273 -197.9688 0 1937728 -197.9688 -197.9688 2.2704099e-08 -4.199208e-06 2.7284737e-06 1.5388466e-06 -197.9688 0 Loop time of 40.5818 on 1 procs for 1921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.966954429 -197.968804471 -197.968804471 Force two-norm initial, final = 0.498241 6.21037e-07 Force max component initial, final = 0.442328 1.36462e-07 Final line search alpha, max atom move = 0.5 6.82308e-08 Iterations, force evaluations = 1921 3842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.114 | 36.114 | 36.114 | 0.0 | 88.99 Neigh | 2.2041 | 2.2041 | 2.2041 | 0.0 | 5.43 Comm | 0.60621 | 0.60621 | 0.60621 | 0.0 | 1.49 Output | 0.013194 | 0.013194 | 0.013194 | 0.0 | 0.03 Modify | 0.0049276 | 0.0049276 | 0.0049276 | 0.0 | 0.01 Other | | 1.639 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 384 Dangerous builds = 296 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1937728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937728 -198.02691 -198.02691 -18.436759 49.632341 1.0061506 -105.94877 -198.02691 0 1937800 -198.02853 -198.02853 4.3944023 2.9335562 6.491837 3.7578138 -198.02853 0 1937900 -198.02871 -198.02871 -0.37156594 1.0204733 0.054385279 -2.1895564 -198.02871 0 1938000 -198.02874 -198.02874 1.6039238 -0.43909248 2.2666651 2.9841987 -198.02874 0 1938100 -198.02875 -198.02875 -0.16129871 -0.17468166 -0.18853401 -0.12068047 -198.02875 0 1938200 -198.02875 -198.02875 -0.26140958 -0.44276274 -0.46256252 0.12109651 -198.02875 0 1938300 -198.02875 -198.02875 -0.75188033 -1.0522731 -0.97470792 -0.22865995 -198.02875 0 1938400 -198.02875 -198.02875 -0.25219839 -0.2523516 -0.26699428 -0.23724928 -198.02875 0 1938500 -198.02875 -198.02875 0.11054107 0.2042961 0.20352714 -0.076200035 -198.02875 0 1938600 -198.02875 -198.02875 0.067305747 0.13482274 0.13616356 -0.069069053 -198.02875 0 1938700 -198.02875 -198.02875 0.060488304 0.12496053 0.12257574 -0.066071358 -198.02875 0 1938800 -198.02875 -198.02875 -0.027640621 -0.037486013 -0.03552246 -0.0099133921 -198.02875 0 1938900 -198.02875 -198.02875 0.078079595 0.090435769 0.11795895 0.025844069 -198.02875 0 1939000 -198.02875 -198.02875 0.021181065 -0.0018484543 -0.0026649754 0.068056624 -198.02875 0 1939100 -198.02875 -198.02875 0.040133447 0.067737057 0.070772439 -0.018109155 -198.02875 0 1939200 -198.02875 -198.02875 0.065796144 0.11573217 0.11954198 -0.037885717 -198.02875 0 1939300 -198.02875 -198.02875 -0.047640734 -0.018255347 -0.076597947 -0.048068909 -198.02875 0 1939400 -198.02875 -198.02875 -0.060028521 -0.10674403 -0.13636395 0.063022426 -198.02875 0 1939500 -198.02875 -198.02875 0.061210749 0.027717619 0.066115662 0.089798966 -198.02875 0 1939600 -198.02875 -198.02875 0.069753709 0.044460261 0.037301717 0.12749915 -198.02875 0 1939700 -198.02875 -198.02875 0.035864218 0.022316488 0.022449757 0.062826408 -198.02875 0 1939800 -198.02875 -198.02875 -0.021163924 -0.010051604 -0.010156505 -0.043283663 -198.02875 0 1939900 -198.02875 -198.02875 -0.040018615 -0.014837775 -0.014200804 -0.091017266 -198.02875 0 1940000 -198.02875 -198.02875 -0.0024618252 -0.0011648307 -0.00072192237 -0.0054987226 -198.02875 0 1940100 -198.02875 -198.02875 0.00060860421 0.00073539468 0.00087801661 0.00021240133 -198.02875 0 1940200 -198.02875 -198.02875 -1.4895141e-05 -0.00039931306 -0.0001904834 0.00054511105 -198.02875 0 1940220 -198.02875 -198.02875 0.00010250106 9.3241437e-05 0.00010413869 0.00011012305 -198.02875 0 Loop time of 50.9713 on 1 procs for 2492 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.026912872 -198.028747966 -198.028747966 Force two-norm initial, final = 0.484581 1.27409e-06 Force max component initial, final = 0.431973 4.49097e-07 Final line search alpha, max atom move = 1 4.49097e-07 Iterations, force evaluations = 2492 4983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.349 | 46.349 | 46.349 | 0.0 | 90.93 Neigh | 1.7225 | 1.7225 | 1.7225 | 0.0 | 3.38 Comm | 0.81139 | 0.81139 | 0.81139 | 0.0 | 1.59 Output | 0.0012107 | 0.0012107 | 0.0012107 | 0.0 | 0.00 Modify | 0.0054197 | 0.0054197 | 0.0054197 | 0.0 | 0.01 Other | | 2.082 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 318 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1940220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940220 -198.08313 -198.08313 -18.377976 43.085062 2.1985074 -100.4175 -198.08313 0 1940300 -198.08462 -198.08462 -0.9699691 -5.8994158 -6.8387317 9.8282402 -198.08462 0 1940400 -198.08472 -198.08472 -0.34294962 -0.22763417 -0.37680195 -0.42441276 -198.08472 0 1940500 -198.08474 -198.08474 -2.0591847 -2.8261496 -1.4201919 -1.9312126 -198.08474 0 1940600 -198.08474 -198.08474 -0.039251909 0.43653851 -1.0339821 0.47968787 -198.08474 0 1940700 -198.08474 -198.08474 -0.056121393 -0.0093741347 0.029760313 -0.18875036 -198.08474 0 1940800 -198.08474 -198.08474 0.048604102 0.061902478 0.027738226 0.056171602 -198.08474 0 1940900 -198.08474 -198.08474 0.075394596 0.1438001 0.13441123 -0.052027545 -198.08474 0 1941000 -198.08474 -198.08474 -0.1235333 -0.2194503 -0.21795443 0.066804829 -198.08474 0 1941100 -198.08474 -198.08474 0.12676937 0.052456747 0.048389162 0.27946219 -198.08474 0 1941200 -198.08474 -198.08474 0.095089739 0.050215335 0.05137002 0.18368386 -198.08474 0 1941300 -198.08474 -198.08474 0.045003014 0.040344612 0.087594177 0.007070252 -198.08474 0 1941400 -198.08474 -198.08474 -0.090608985 -0.080090552 -0.15322755 -0.038508856 -198.08474 0 1941500 -198.08474 -198.08474 0.012588526 0.019180711 0.014617487 0.003967381 -198.08474 0 1941600 -198.08474 -198.08474 -0.0065252546 0.00078058309 -0.00042844829 -0.019927898 -198.08474 0 1941700 -198.08474 -198.08474 0.0022584385 0.037178425 -0.028951638 -0.0014514714 -198.08474 0 1941800 -198.08474 -198.08474 -0.0011723725 -0.0012519919 -0.002092439 -0.00017268661 -198.08474 0 1941900 -198.08474 -198.08474 -8.8353906e-05 0.0021063383 0.00056823928 -0.0029396393 -198.08474 0 1942000 -198.08474 -198.08474 -0.0013482515 -0.010000257 -0.0071639974 0.0131195 -198.08474 0 1942100 -198.08474 -198.08474 -1.0288483e-05 -7.909611e-06 -1.2776654e-05 -1.0179184e-05 -198.08474 0 1942200 -198.08474 -198.08474 -3.4221285e-09 3.4064393e-08 3.7840929e-08 -8.2171707e-08 -198.08474 0 1942300 -198.08474 -198.08474 -2.5920269e-08 -4.8951893e-08 -2.8943104e-08 1.3418999e-10 -198.08474 0 1942400 -198.08474 -198.08474 1.4387325e-09 2.716382e-08 -1.351883e-08 -9.3287924e-09 -198.08474 0 1942500 -198.08474 -198.08474 -4.1066756e-10 -3.5566246e-10 -2.95703e-10 -5.8063724e-10 -198.08474 0 1942574 -198.08474 -198.08474 -1.4243525e-10 5.5041464e-10 -7.3142906e-10 -2.4629133e-10 -198.08474 0 Loop time of 48.0817 on 1 procs for 2354 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.083134029 -198.084741031 -198.084741031 Force two-norm initial, final = 0.452541 4.08798e-12 Force max component initial, final = 0.409356 2.98143e-12 Final line search alpha, max atom move = 1 2.98143e-12 Iterations, force evaluations = 2354 4708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.793 | 43.793 | 43.793 | 0.0 | 91.08 Neigh | 1.5266 | 1.5266 | 1.5266 | 0.0 | 3.18 Comm | 0.79444 | 0.79444 | 0.79444 | 0.0 | 1.65 Output | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.00 Modify | 0.017532 | 0.017532 | 0.017532 | 0.0 | 0.04 Other | | 1.949 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 293 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942574 -198.13151 -198.13151 -18.02875 30.934436 5.752302 -90.772988 -198.13151 0 1942600 -198.13253 -198.13253 1.8955452 1.7134078 7.2200462 -3.2468183 -198.13253 0 1942700 -198.13269 -198.13269 -1.3378376 -2.2947517 1.2416858 -2.9604468 -198.13269 0 1942800 -198.13274 -198.13274 -0.0082144502 0.50982723 -0.46843928 -0.066031301 -198.13274 0 1942900 -198.13275 -198.13275 0.60029392 0.66989318 0.33182912 0.79915944 -198.13275 0 1943000 -198.13275 -198.13275 0.1743701 -0.014655143 0.0078542175 0.52991123 -198.13275 0 1943100 -198.13275 -198.13275 -0.22909927 -0.12650739 -0.13273118 -0.42805924 -198.13275 0 1943200 -198.13275 -198.13275 1.7820132e-05 0.036589286 0.02617195 -0.062707775 -198.13275 0 1943300 -198.13275 -198.13275 0.0037125429 0.0024429514 0.013222131 -0.0045274537 -198.13275 0 1943400 -198.13275 -198.13275 0.015423023 -0.015780684 0.034259825 0.027789927 -198.13275 0 1943500 -198.13275 -198.13275 -6.6768744e-05 3.6587789e-05 -0.00017695479 -5.9939234e-05 -198.13275 0 1943600 -198.13275 -198.13275 -2.1928854e-06 -2.7329419e-06 3.7734608e-06 -7.6191752e-06 -198.13275 0 1943643 -198.13275 -198.13275 4.1270659e-07 4.0261581e-07 3.7922092e-07 4.5628303e-07 -198.13275 0 Loop time of 22.6749 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.131509093 -198.132749947 -198.132749947 Force two-norm initial, final = 0.397515 3.17257e-08 Force max component initial, final = 0.369981 7.54127e-09 Final line search alpha, max atom move = 0.5 3.77064e-09 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.099 | 20.099 | 20.099 | 0.0 | 88.64 Neigh | 1.2608 | 1.2608 | 1.2608 | 0.0 | 5.56 Comm | 0.34138 | 0.34138 | 0.34138 | 0.0 | 1.51 Output | 0.00052786 | 0.00052786 | 0.00052786 | 0.0 | 0.00 Modify | 0.0025883 | 0.0025883 | 0.0025883 | 0.0 | 0.01 Other | | 0.9706 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 262 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1943643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943643 -198.16833 -198.16833 -12.73485 17.071541 10.090367 -65.366457 -198.16833 0 1943700 -198.16895 -198.16895 0.019354938 0.56940876 -1.3515177 0.84017379 -198.16895 0 1943800 -198.16901 -198.16901 0.074537325 0.58495482 0.27663279 -0.63797564 -198.16901 0 1943900 -198.16902 -198.16902 0.75582572 0.52372464 1.2603046 0.48344795 -198.16902 0 1944000 -198.16902 -198.16902 0.029225615 0.064716328 0.061912519 -0.038952002 -198.16902 0 1944100 -198.16902 -198.16902 -0.081233136 -0.17915876 -0.2331489 0.16860825 -198.16902 0 1944200 -198.16902 -198.16902 0.31695939 0.22742187 0.29991116 0.42354516 -198.16902 0 1944300 -198.16902 -198.16902 0.057535515 0.078231239 0.10814508 -0.013769773 -198.16902 0 1944400 -198.16902 -198.16902 -0.001391623 -0.0025567319 0.0020991506 -0.0037172876 -198.16902 0 1944500 -198.16902 -198.16902 -4.5912073e-06 2.7190338e-07 4.5195297e-06 -1.8565055e-05 -198.16902 0 1944600 -198.16902 -198.16902 0.00021462601 2.9541485e-05 0.00044117526 0.0001731613 -198.16902 0 1944700 -198.16902 -198.16902 5.4887762e-05 5.7444712e-05 5.8261141e-05 4.8957434e-05 -198.16902 0 1944800 -198.16902 -198.16902 -5.6084807e-06 -8.6718574e-06 -4.2562704e-06 -3.8973143e-06 -198.16902 0 1944900 -198.16902 -198.16902 -4.9642254e-07 -1.4342314e-06 8.6215687e-07 -9.1719306e-07 -198.16902 0 1945000 -198.16902 -198.16902 -1.1663438e-07 -1.3292605e-07 -4.2310664e-07 2.0612954e-07 -198.16902 0 1945100 -198.16902 -198.16902 -3.7735677e-08 -4.2851109e-07 -1.8282637e-07 4.9813043e-07 -198.16902 0 1945200 -198.16902 -198.16902 -8.2523123e-09 -8.1740216e-09 -3.7282503e-09 -1.2854665e-08 -198.16902 0 1945300 -198.16902 -198.16902 4.5458457e-09 3.5606322e-09 -7.8128714e-10 1.0858192e-08 -198.16902 0 1945400 -198.16902 -198.16902 -7.0208432e-10 -3.4523274e-10 -1.7486298e-09 -1.2390388e-11 -198.16902 0 1945471 -198.16902 -198.16902 3.986715e-11 -2.8579567e-11 -1.8784495e-11 1.6696551e-10 -198.16902 0 Loop time of 36.7616 on 1 procs for 1828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168333174 -198.169024257 -198.169024257 Force two-norm initial, final = 0.283197 8.82105e-13 Force max component initial, final = 0.266403 6.8057e-13 Final line search alpha, max atom move = 1 6.8057e-13 Iterations, force evaluations = 1828 3654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.874 | 33.874 | 33.874 | 0.0 | 92.15 Neigh | 0.71972 | 0.71972 | 0.71972 | 0.0 | 1.96 Comm | 0.61741 | 0.61741 | 0.61741 | 0.0 | 1.68 Output | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.00 Modify | 0.024776 | 0.024776 | 0.024776 | 0.0 | 0.07 Other | | 1.525 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1945471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945471 -198.19049 -198.19049 -5.7557048 2.7611759 15.819752 -35.848042 -198.19049 0 1945500 -198.1907 -198.1907 0.063241367 0.58253178 4.2647976 -4.6576052 -198.1907 0 1945600 -198.19072 -198.19072 1.9348942 1.9025373 1.4406465 2.4614989 -198.19072 0 1945700 -198.19073 -198.19073 -0.57510391 -0.97895611 -0.9224148 0.17605917 -198.19073 0 1945800 -198.19073 -198.19073 -0.29751852 -0.66819806 -0.69873493 0.47437744 -198.19073 0 1945900 -198.19073 -198.19073 0.024073221 0.14155917 0.05165361 -0.12099311 -198.19073 0 1946000 -198.19073 -198.19073 -0.026517183 -0.040777745 -0.029781401 -0.0089924019 -198.19073 0 1946100 -198.19073 -198.19073 0.04171244 0.087990977 0.057026749 -0.019880406 -198.19073 0 1946200 -198.19073 -198.19073 0.0066618629 0.01377115 0.007564988 -0.001350549 -198.19073 0 1946300 -198.19073 -198.19073 -9.0376175e-06 -8.5550458e-06 -1.342036e-05 -5.1374467e-06 -198.19073 0 1946400 -198.19073 -198.19073 1.1271432e-07 6.5855355e-07 1.4915715e-07 -4.6956774e-07 -198.19073 0 1946500 -198.19073 -198.19073 1.3489675e-07 1.8072193e-07 5.809103e-08 1.6587729e-07 -198.19073 0 1946509 -198.19073 -198.19073 5.154765e-08 5.997817e-08 2.5722675e-08 6.8942105e-08 -198.19073 0 Loop time of 21.2542 on 1 procs for 1038 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19048905 -198.190731071 -198.190731071 Force two-norm initial, final = 0.163136 3.87951e-10 Force max component initial, final = 0.146082 2.80969e-10 Final line search alpha, max atom move = 1 2.80969e-10 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.335 | 19.335 | 19.335 | 0.0 | 90.97 Neigh | 0.68759 | 0.68759 | 0.68759 | 0.0 | 3.24 Comm | 0.35152 | 0.35152 | 0.35152 | 0.0 | 1.65 Output | 0.00051928 | 0.00051928 | 0.00051928 | 0.0 | 0.00 Modify | 0.0024562 | 0.0024562 | 0.0024562 | 0.0 | 0.01 Other | | 0.8775 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 136 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1946509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946509 -198.19664 -198.19664 -2.9688416 -15.039238 19.105839 -12.973126 -198.19664 0 1946600 -198.19668 -198.19668 -0.36050524 -0.677193 -0.52514849 0.12082576 -198.19668 0 1946700 -198.19668 -198.19668 -0.27691263 -0.51167775 -0.61281026 0.29375013 -198.19668 0 1946800 -198.19668 -198.19668 -0.1599079 -0.40132249 -0.34772062 0.2693194 -198.19668 0 1946900 -198.19668 -198.19668 0.077576298 0.14893177 0.093322337 -0.009525216 -198.19668 0 1947000 -198.19668 -198.19668 -0.0286866 -0.043936177 -0.0038757701 -0.038247852 -198.19668 0 1947100 -198.19668 -198.19668 -0.01430971 -0.041534095 0.094149016 -0.095544051 -198.19668 0 1947200 -198.19668 -198.19668 -0.00036260526 -0.00077229314 -0.00019845627 -0.00011706638 -198.19668 0 1947300 -198.19668 -198.19668 -0.0069700735 -0.0047884157 -0.003952458 -0.012169347 -198.19668 0 1947400 -198.19668 -198.19668 -0.00038816698 0.00052181342 -2.0827771e-05 -0.0016654866 -198.19668 0 1947500 -198.19668 -198.19668 -0.014177334 -0.015004313 -0.016346631 -0.011181059 -198.19668 0 1947600 -198.19668 -198.19668 -0.0025493662 -0.0077589162 -9.5377488e-07 0.00011177142 -198.19668 0 1947700 -198.19668 -198.19668 0.00038954538 -0.00032791717 0.00060277851 0.00089377481 -198.19668 0 1947800 -198.19668 -198.19668 -0.00026378559 -0.001558134 -0.0007121736 0.0014789508 -198.19668 0 1947862 -198.19668 -198.19668 -1.0777429e-05 0.00040650511 0.00011416696 -0.00055300436 -198.19668 0 Loop time of 26.871 on 1 procs for 1353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196640436 -198.196678421 -198.196678421 Force two-norm initial, final = 0.112811 3.32102e-06 Force max component initial, final = 0.0778531 2.25346e-06 Final line search alpha, max atom move = 1 2.25346e-06 Iterations, force evaluations = 1353 2705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.12 | 25.12 | 25.12 | 0.0 | 93.48 Neigh | 0.20032 | 0.20032 | 0.20032 | 0.0 | 0.75 Comm | 0.40114 | 0.40114 | 0.40114 | 0.0 | 1.49 Output | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.00 Modify | 0.0031641 | 0.0031641 | 0.0031641 | 0.0 | 0.01 Other | | 1.146 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1947862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947862 -198.18718 -198.18718 3.8418971 -31.297648 23.237889 19.58545 -198.18718 0 1947900 -198.18725 -198.18725 -0.47794538 -0.80526967 -0.28881227 -0.3397542 -198.18725 0 1948000 -198.18726 -198.18726 -0.34241243 0.0075951384 -0.37275772 -0.6620747 -198.18726 0 1948100 -198.18726 -198.18726 -0.15992343 -0.087453874 -0.081800798 -0.31051563 -198.18726 0 1948200 -198.18726 -198.18726 -0.11314258 -0.088577797 -0.10805472 -0.14279522 -198.18726 0 1948300 -198.18726 -198.18726 0.23424177 0.16706743 0.11264731 0.42301057 -198.18726 0 1948400 -198.18726 -198.18726 -0.024303777 -0.019367413 -0.018178215 -0.035365701 -198.18726 0 1948419 -198.18726 -198.18726 -0.0064776556 -0.012760519 0.0025269525 -0.0091994002 -198.18726 0 Loop time of 11.23 on 1 procs for 557 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.187178874 -198.187261822 -198.187261822 Force two-norm initial, final = 0.178408 9.07986e-05 Force max component initial, final = 0.127529 5.20078e-05 Final line search alpha, max atom move = 0.5 2.60039e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 92.44 Neigh | 0.18643 | 0.18643 | 0.18643 | 0.0 | 1.66 Comm | 0.19233 | 0.19233 | 0.19233 | 0.0 | 1.71 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.013555 | 0.013555 | 0.013555 | 0.0 | 0.12 Other | | 0.4569 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1948419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948419 -198.16427 -198.16427 7.748666 -44.175773 25.503289 41.918482 -198.16427 0 1948500 -198.16458 -198.16458 -0.087944986 -0.7228136 -0.25136009 0.71033873 -198.16458 0 1948600 -198.1646 -198.1646 0.39808019 -0.068142992 0.082500031 1.1798835 -198.1646 0 1948700 -198.1646 -198.1646 0.38024585 0.12028843 0.10772282 0.91272629 -198.1646 0 1948800 -198.1646 -198.1646 0.17675535 0.13458347 0.30691253 0.088770059 -198.1646 0 1948900 -198.1646 -198.1646 -0.21999682 -0.24235857 -0.18253573 -0.23509618 -198.1646 0 1949000 -198.1646 -198.1646 -0.12612988 -0.061309058 -0.08152667 -0.23555392 -198.1646 0 1949100 -198.1646 -198.1646 0.047052276 0.014847683 0.0074678924 0.11884125 -198.1646 0 1949200 -198.1646 -198.1646 -0.016842117 -0.018690316 -0.028790276 -0.0030457584 -198.1646 0 1949300 -198.1646 -198.1646 -0.028188781 -0.037828105 -0.035963702 -0.010774534 -198.1646 0 1949400 -198.1646 -198.1646 -0.0098208606 0.0013945992 -0.069553211 0.03869603 -198.1646 0 1949500 -198.1646 -198.1646 -0.0024357879 -0.0047190422 -0.0017553666 -0.00083295495 -198.1646 0 1949600 -198.1646 -198.1646 -0.0019557549 0.0036639443 -0.0083147209 -0.001216488 -198.1646 0 1949700 -198.1646 -198.1646 -0.001156461 -0.00086708474 -0.001366979 -0.0012353192 -198.1646 0 1949800 -198.1646 -198.1646 -5.1125574e-06 -0.001167604 0.0015103899 -0.00035812362 -198.1646 0 1949827 -198.1646 -198.1646 0.00016792207 0.00037205511 -0.0001526255 0.00028433661 -198.1646 0 Loop time of 28.7363 on 1 procs for 1408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.164265403 -198.164600204 -198.164600204 Force two-norm initial, final = 0.27113 2.08233e-06 Force max component initial, final = 0.18001 1.51657e-06 Final line search alpha, max atom move = 1 1.51657e-06 Iterations, force evaluations = 1408 2816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.262 | 26.262 | 26.262 | 0.0 | 91.39 Neigh | 0.77168 | 0.77168 | 0.77168 | 0.0 | 2.69 Comm | 0.4546 | 0.4546 | 0.4546 | 0.0 | 1.58 Output | 0.00065804 | 0.00065804 | 0.00065804 | 0.0 | 0.00 Modify | 0.003341 | 0.003341 | 0.003341 | 0.0 | 0.01 Other | | 1.244 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 142 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1949827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949827 -198.1314 -198.1314 10.085616 -55.784201 27.039726 59.001324 -198.1314 0 1949900 -198.13198 -198.13198 -2.3275788 -0.44761156 -3.1688864 -3.3662384 -198.13198 0 1950000 -198.132 -198.132 0.12718818 -0.053592016 0.081173301 0.35398324 -198.132 0 1950100 -198.132 -198.132 -0.026822349 0.087169967 0.075022574 -0.24265959 -198.132 0 1950200 -198.132 -198.132 -0.036143016 -0.044880694 -0.054413514 -0.0091348396 -198.132 0 1950300 -198.132 -198.132 0.0016169943 0.0094196838 0.0018542923 -0.0064229933 -198.132 0 1950400 -198.132 -198.132 0.011471842 0.00096340723 0.0054317767 0.028020343 -198.132 0 1950500 -198.132 -198.132 0.00037152883 0.0003534879 2.6283967e-05 0.00073481462 -198.132 0 1950533 -198.132 -198.132 7.9762389e-07 -2.066695e-06 5.4178515e-06 -9.5828488e-07 -198.132 0 Loop time of 14.4724 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.131395481 -198.131999215 -198.131999215 Force two-norm initial, final = 0.35204 2.07204e-06 Force max component initial, final = 0.240418 4.9118e-07 Final line search alpha, max atom move = 0.5 2.4559e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.931 | 12.931 | 12.931 | 0.0 | 89.35 Neigh | 0.60821 | 0.60821 | 0.60821 | 0.0 | 4.20 Comm | 0.28608 | 0.28608 | 0.28608 | 0.0 | 1.98 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0016291 | 0.0016291 | 0.0016291 | 0.0 | 0.01 Other | | 0.6447 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 1950533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1950533 -198.09246 -198.09246 11.939331 -61.546641 26.532064 70.832569 -198.09246 0 1950600 -198.09324 -198.09324 -0.30426403 -3.3517705 2.6775194 -0.23854093 -198.09324 0 1950700 -198.09328 -198.09328 -1.4586751 -2.5818226 -2.3720448 0.57784207 -198.09328 0 1950800 -198.09329 -198.09329 -0.065746234 -0.0031266839 -0.040142882 -0.15396914 -198.09329 0 1950900 -198.09329 -198.09329 -0.037528068 0.01955848 8.5376307e-05 -0.13222806 -198.09329 0 1951000 -198.09329 -198.09329 0.0070728553 0.017622462 0.0033501249 0.00024597938 -198.09329 0 1951100 -198.09329 -198.09329 0.0014375029 -0.011561902 -0.01211619 0.0279906 -198.09329 0 1951200 -198.09329 -198.09329 0.034221813 0.020297925 0.02171709 0.060650424 -198.09329 0 1951300 -198.09329 -198.09329 -0.073028038 -0.05059373 -0.068036382 -0.100454 -198.09329 0 1951400 -198.09329 -198.09329 -0.012942441 -0.0031311086 -0.0034007656 -0.03229545 -198.09329 0 1951500 -198.09329 -198.09329 -0.01168894 -0.0031115939 -0.0039811907 -0.027974035 -198.09329 0 1951600 -198.09329 -198.09329 -0.00073175149 -0.00224204 -0.0022133991 0.0022601847 -198.09329 0 1951700 -198.09329 -198.09329 0.0015751271 0.0038681274 0.0036666049 -0.0028093509 -198.09329 0 1951800 -198.09329 -198.09329 -2.9921966e-05 9.8780046e-05 -5.7693363e-05 -0.00013085258 -198.09329 0 1951900 -198.09329 -198.09329 9.0492156e-06 -5.2504177e-05 2.7364498e-05 5.2287326e-05 -198.09329 0 1951954 -198.09329 -198.09329 2.27346e-06 -1.7970608e-06 -1.4961599e-06 1.0113601e-05 -198.09329 0 Loop time of 29.3676 on 1 procs for 1421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.092463011 -198.093294535 -198.093294535 Force two-norm initial, final = 0.401508 4.23499e-08 Force max component initial, final = 0.288654 4.12079e-08 Final line search alpha, max atom move = 1 4.12079e-08 Iterations, force evaluations = 1421 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.584 | 26.584 | 26.584 | 0.0 | 90.52 Neigh | 1.1766 | 1.1766 | 1.1766 | 0.0 | 4.01 Comm | 0.51691 | 0.51691 | 0.51691 | 0.0 | 1.76 Output | 0.0006578 | 0.0006578 | 0.0006578 | 0.0 | 0.00 Modify | 0.0033522 | 0.0033522 | 0.0033522 | 0.0 | 0.01 Other | | 1.086 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 206 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 : 1951954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951954 -198.05141 -198.05141 13.515626 -60.439406 25.631051 75.355233 -198.05141 0 1952000 -198.05226 -198.05226 -1.4179772 -4.3957369 -1.1120152 1.2538207 -198.05226 0 1952100 -198.05232 -198.05232 -0.91911938 -2.7468137 -0.99655253 0.98600806 -198.05232 0 1952200 -198.05233 -198.05233 -0.43798244 -0.3326314 -0.45865044 -0.52266548 -198.05233 0 1952300 -198.05233 -198.05233 -0.11753393 -0.062403597 -0.061528869 -0.22866933 -198.05233 0 1952400 -198.05233 -198.05233 -4.9052105e-05 0.020639072 0.0078819292 -0.028668158 -198.05233 0 1952500 -198.05233 -198.05233 -0.12008261 -0.11784232 -0.21370009 -0.028705437 -198.05233 0 1952600 -198.05233 -198.05233 0.020621208 0.019369228 0.019069629 0.023424768 -198.05233 0 1952700 -198.05233 -198.05233 -0.022707085 -0.024020803 -0.023832015 -0.020268437 -198.05233 0 1952800 -198.05233 -198.05233 -0.0035677739 -0.011838226 0.0023052139 -0.0011703092 -198.05233 0 1952900 -198.05233 -198.05233 -0.0014636147 -0.00019017823 -0.0040538134 -0.00014685234 -198.05233 0 1953000 -198.05233 -198.05233 0.001710942 0.0026556742 0.0013326292 0.0011445226 -198.05233 0 1953100 -198.05233 -198.05233 4.1065353e-07 2.4386447e-05 -1.7849517e-05 -5.3049695e-06 -198.05233 0 1953200 -198.05233 -198.05233 -6.0882796e-08 -8.993719e-08 -1.9069638e-08 -7.3641559e-08 -198.05233 0 1953300 -198.05233 -198.05233 8.3563682e-10 1.0976636e-10 2.9893855e-09 -5.922414e-10 -198.05233 0 1953397 -198.05233 -198.05233 -4.477437e-11 -1.7777854e-09 1.843733e-09 -2.0027064e-10 -198.05233 0 Loop time of 29.5673 on 1 procs for 1443 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.051413461 -198.052332388 -198.052332388 Force two-norm initial, final = 0.411865 1.09727e-11 Force max component initial, final = 0.307117 7.51384e-12 Final line search alpha, max atom move = 1 7.51384e-12 Iterations, force evaluations = 1443 2886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.048 | 27.048 | 27.048 | 0.0 | 91.48 Neigh | 0.87027 | 0.87027 | 0.87027 | 0.0 | 2.94 Comm | 0.51087 | 0.51087 | 0.51087 | 0.0 | 1.73 Output | 0.012853 | 0.012853 | 0.012853 | 0.0 | 0.04 Modify | 0.011708 | 0.011708 | 0.011708 | 0.0 | 0.04 Other | | 1.114 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 162 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1953397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1953397 -198.01169 -198.01169 14.185534 -57.834262 23.603404 76.78746 -198.01169 0 1953400 -198.01181 -198.01181 -3.8317389 3.8095039 -30.281398 14.976677 -198.01181 0 1953500 -198.01256 -198.01256 0.011940708 -0.8092271 -2.8485305 3.6935797 -198.01256 0 1953600 -198.01257 -198.01257 -0.12379971 -0.11229225 -0.13156841 -0.12753848 -198.01257 0 1953700 -198.01257 -198.01257 -0.13367216 -0.079839246 -0.36509177 0.043914547 -198.01257 0 1953800 -198.01257 -198.01257 -0.051906466 -0.082832508 -0.072070718 -0.00081617233 -198.01257 0 1953900 -198.01257 -198.01257 -0.045522553 -0.10362761 -0.089283872 0.056343821 -198.01257 0 1954000 -198.01257 -198.01257 -0.027507696 -0.053567437 -0.066966881 0.038011229 -198.01257 0 1954100 -198.01257 -198.01257 0.00029788662 -0.00065860022 -0.000591321 0.0021435811 -198.01257 0 1954200 -198.01257 -198.01257 0.0050061874 0.010452112 0.0028437732 0.0017226764 -198.01257 0 1954300 -198.01257 -198.01257 -0.0015356983 0.010979657 0.0025683931 -0.018155145 -198.01257 0 1954400 -198.01257 -198.01257 -0.00027344748 0.00025450299 -0.00015725069 -0.00091759476 -198.01257 0 1954500 -198.01257 -198.01257 1.7253677e-06 9.6766239e-07 8.6950098e-07 3.3389397e-06 -198.01257 0 1954600 -198.01257 -198.01257 -8.835514e-10 -2.7044923e-09 4.6776775e-09 -4.6238395e-09 -198.01257 0 1954695 -198.01257 -198.01257 2.3036437e-09 6.9053189e-10 1.0444877e-08 -4.2244781e-09 -198.01257 0 Loop time of 26.5886 on 1 procs for 1298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.011687489 -198.012574683 -198.012574683 Force two-norm initial, final = 0.407832 5.1536e-11 Force max component initial, final = 0.312993 4.2573e-11 Final line search alpha, max atom move = 1 4.2573e-11 Iterations, force evaluations = 1298 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.584 | 24.584 | 24.584 | 0.0 | 92.46 Neigh | 0.63667 | 0.63667 | 0.63667 | 0.0 | 2.39 Comm | 0.44475 | 0.44475 | 0.44475 | 0.0 | 1.67 Output | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.00 Modify | 0.0031154 | 0.0031154 | 0.0031154 | 0.0 | 0.01 Other | | 0.9194 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 134 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 : 1954695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954695 -197.97612 -197.97612 12.633804 -50.46742 20.590747 67.778083 -197.97612 0 1954700 -197.97651 -197.97651 6.6250535 -20.036624 60.71242 -20.800635 -197.97651 0 1954800 -197.9768 -197.9768 -0.033328534 -0.09240829 -2.0700015 2.0624242 -197.9768 0 1954900 -197.97681 -197.97681 1.0372837 0.72585253 1.9239683 0.46203024 -197.97681 0 1955000 -197.97682 -197.97682 0.010784083 0.069535801 0.016555174 -0.053738726 -197.97682 0 1955100 -197.97682 -197.97682 -0.12979041 -0.050911403 -0.019958045 -0.31850179 -197.97682 0 1955200 -197.97682 -197.97682 -0.078605559 -0.03144935 -0.026930939 -0.17743639 -197.97682 0 1955300 -197.97682 -197.97682 -0.074726978 -0.030649132 -0.054048906 -0.1394829 -197.97682 0 1955400 -197.97682 -197.97682 -0.0037918546 0.010353579 0.0074729211 -0.029202064 -197.97682 0 1955500 -197.97682 -197.97682 0.012078226 0.0083979703 0.01143371 0.016402999 -197.97682 0 1955600 -197.97682 -197.97682 0.00023638981 0.00018304342 0.00028256144 0.00024356458 -197.97682 0 1955700 -197.97682 -197.97682 -2.523934e-07 -1.7016162e-07 -3.3738168e-07 -2.4963691e-07 -197.97682 0 1955800 -197.97682 -197.97682 6.7856695e-10 -7.4653991e-10 -1.3471119e-09 4.1293527e-09 -197.97682 0 1955900 -197.97682 -197.97682 2.6188463e-11 -6.5441811e-11 -7.4839817e-10 8.9240537e-10 -197.97682 0 1956000 -197.97682 -197.97682 -5.0668345e-10 -3.5749058e-10 -1.9112636e-10 -9.7143341e-10 -197.97682 0 1956003 -197.97682 -197.97682 -3.2610546e-10 -1.0235561e-12 -8.7084582e-10 -1.0644701e-10 -197.97682 0 Loop time of 27.1689 on 1 procs for 1308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.976120085 -197.976817122 -197.976817122 Force two-norm initial, final = 0.358577 3.74478e-12 Force max component initial, final = 0.276307 3.55008e-12 Final line search alpha, max atom move = 1 3.55008e-12 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.521 | 24.521 | 24.521 | 0.0 | 90.25 Neigh | 1.1675 | 1.1675 | 1.1675 | 0.0 | 4.30 Comm | 0.49901 | 0.49901 | 0.49901 | 0.0 | 1.84 Output | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.00 Modify | 0.015065 | 0.015065 | 0.015065 | 0.0 | 0.06 Other | | 0.9657 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 228 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1956003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956003 -197.94693 -197.94693 10.989992 -40.242736 15.655589 57.557121 -197.94693 0 1956100 -197.94739 -197.94739 -1.4847249 -1.794098 -1.3693086 -1.2907682 -197.94739 0 1956200 -197.9474 -197.9474 -0.88926026 -1.5808367 -1.5137441 0.42680006 -197.9474 0 1956300 -197.9474 -197.9474 -0.38257921 -0.19794483 -0.23165738 -0.71813543 -197.9474 0 1956400 -197.9474 -197.9474 -0.00055332954 -0.068372942 -0.041856793 0.10856975 -197.9474 0 1956500 -197.9474 -197.9474 -0.083854918 -0.14726452 -0.17744355 0.073143325 -197.9474 0 1956600 -197.9474 -197.9474 -0.039337822 -0.10560349 -0.078052845 0.065642868 -197.9474 0 1956700 -197.9474 -197.9474 -0.037404933 -0.10457166 -0.084432152 0.076789009 -197.9474 0 1956800 -197.9474 -197.9474 0.043322616 -0.0093664164 0.09590014 0.043434125 -197.9474 0 1956900 -197.9474 -197.9474 0.0038236756 0.0035522066 0.010830622 -0.0029118016 -197.9474 0 1957000 -197.9474 -197.9474 -0.00055595596 0.00068204754 -0.0021151069 -0.00023480855 -197.9474 0 1957100 -197.9474 -197.9474 -3.5874921e-05 -0.0029623877 -0.0006125529 0.0034673158 -197.9474 0 1957200 -197.9474 -197.9474 -3.5352241e-05 9.421738e-06 -3.7512054e-05 -7.7966405e-05 -197.9474 0 1957300 -197.9474 -197.9474 -1.2497845e-07 -2.0818082e-07 -7.1127476e-07 5.4452023e-07 -197.9474 0 1957400 -197.9474 -197.9474 -1.2601883e-08 -4.9851342e-08 -3.6346538e-08 4.8392232e-08 -197.9474 0 1957471 -197.9474 -197.9474 6.8812925e-10 6.3271631e-09 -1.6580231e-10 -4.096973e-09 -197.9474 0 Loop time of 30.2347 on 1 procs for 1468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.946926459 -197.947403214 -197.947403214 Force two-norm initial, final = 0.296677 3.84059e-11 Force max component initial, final = 0.234669 2.58047e-11 Final line search alpha, max atom move = 1 2.58047e-11 Iterations, force evaluations = 1468 2933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.149 | 27.149 | 27.149 | 0.0 | 89.79 Neigh | 1.3229 | 1.3229 | 1.3229 | 0.0 | 4.38 Comm | 0.60375 | 0.60375 | 0.60375 | 0.0 | 2.00 Output | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.00 Modify | 0.015501 | 0.015501 | 0.015501 | 0.0 | 0.05 Other | | 1.143 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 228 Dangerous builds = 179 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1957471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957471 -197.92567 -197.92567 7.7921828 -28.637609 10.9356 41.078557 -197.92567 0 1957500 -197.92589 -197.92589 -0.23118557 0.55039975 0.21574334 -1.4596998 -197.92589 0 1957600 -197.92592 -197.92592 -0.084402777 -0.98220125 0.022727239 0.70626568 -197.92592 0 1957700 -197.92592 -197.92592 0.04322601 0.084413143 0.067385933 -0.022121045 -197.92592 0 1957800 -197.92592 -197.92592 0.083500411 0.13583628 0.13509322 -0.020428262 -197.92592 0 1957900 -197.92592 -197.92592 0.063626633 0.10243337 0.085176285 0.003270248 -197.92592 0 1958000 -197.92592 -197.92592 0.096822594 0.1532189 0.16380058 -0.026551701 -197.92592 0 1958100 -197.92592 -197.92592 0.038237524 0.0682114 0.069550925 -0.023049753 -197.92592 0 1958200 -197.92592 -197.92592 0.013980208 0.010072282 0.0104321 0.021436241 -197.92592 0 1958300 -197.92592 -197.92592 -0.008383783 0.00027163551 -0.0033369076 -0.022086077 -197.92592 0 1958400 -197.92592 -197.92592 0.014417276 0.0092117867 0.0078650632 0.026174979 -197.92592 0 1958500 -197.92592 -197.92592 -0.00015951495 -0.00012619115 -0.00010699879 -0.00024535489 -197.92592 0 1958590 -197.92592 -197.92592 -2.3189285e-07 -7.9222874e-06 8.1149992e-06 -8.8839042e-07 -197.92592 0 Loop time of 22.5062 on 1 procs for 1119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.925672716 -197.925923335 -197.925923335 Force two-norm initial, final = 0.21147 1.2556e-07 Force max component initial, final = 0.167502 3.30898e-08 Final line search alpha, max atom move = 0.5 1.65449e-08 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.882 | 20.882 | 20.882 | 0.0 | 92.78 Neigh | 0.33779 | 0.33779 | 0.33779 | 0.0 | 1.50 Comm | 0.31032 | 0.31032 | 0.31032 | 0.0 | 1.38 Output | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.00 Modify | 0.010577 | 0.010577 | 0.010577 | 0.0 | 0.05 Other | | 0.965 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 1958590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958590 -197.91336 -197.91336 5.0031923 -16.484272 6.9716322 24.522217 -197.91336 0 1958600 -197.91343 -197.91343 -7.6475237 -10.394508 -2.8125198 -9.735543 -197.91343 0 1958700 -197.91345 -197.91345 -0.70757147 -0.4515719 -0.79343061 -0.87771191 -197.91345 0 1958800 -197.91345 -197.91345 0.27509174 0.32200215 0.17978636 0.32348671 -197.91345 0 1958900 -197.91345 -197.91345 -0.039201214 -0.073500768 -0.078280369 0.034177495 -197.91345 0 1959000 -197.91345 -197.91345 0.019516186 0.016798346 0.0064640906 0.03528612 -197.91345 0 1959100 -197.91345 -197.91345 -0.0024667074 0.006676786 0.0015116465 -0.015588555 -197.91345 0 1959127 -197.91345 -197.91345 -0.003102332 -0.0007595578 -0.0011965808 -0.0073508574 -197.91345 0 Loop time of 11.0821 on 1 procs for 537 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.913362356 -197.913450161 -197.913450161 Force two-norm initial, final = 0.125247 3.78569e-05 Force max component initial, final = 0.0999994 2.99751e-05 Final line search alpha, max atom move = 1 2.99751e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.113 | 10.113 | 10.113 | 0.0 | 91.26 Neigh | 0.34568 | 0.34568 | 0.34568 | 0.0 | 3.12 Comm | 0.14499 | 0.14499 | 0.14499 | 0.0 | 1.31 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.013374 | 0.013374 | 0.013374 | 0.0 | 0.12 Other | | 0.4647 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 1959127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959127 -197.9107 -197.9107 1.9121858 -3.2754454 2.6136787 6.398324 -197.9107 0 1959200 -197.9107 -197.9107 0.33454607 0.20260403 0.29554355 0.50549064 -197.9107 0 1959300 -197.9107 -197.9107 0.16196135 0.052373415 0.073955802 0.35955484 -197.9107 0 1959400 -197.91071 -197.91071 0.14732149 0.073328058 0.077680667 0.29095575 -197.91071 0 1959500 -197.91071 -197.91071 0.045599099 0.26004567 -0.163547 0.040298626 -197.91071 0 1959600 -197.91071 -197.91071 0.10986644 0.034834581 0.093555633 0.20120909 -197.91071 0 1959700 -197.91071 -197.91071 0.10459139 0.062139057 0.065611798 0.1860233 -197.91071 0 1959800 -197.91071 -197.91071 0.11162113 0.078457826 0.053137289 0.20326827 -197.91071 0 1959900 -197.91071 -197.91071 -0.05185941 -0.082787986 -0.038447202 -0.034343042 -197.91071 0 1960000 -197.91071 -197.91071 0.0064787664 -0.00081281339 -0.0072646391 0.027513752 -197.91071 0 1960100 -197.91071 -197.91071 0.0060605642 0.00126829 0.0027660397 0.014147363 -197.91071 0 1960200 -197.91071 -197.91071 0.006309303 0.0054275816 -0.011341126 0.024841453 -197.91071 0 1960300 -197.91071 -197.91071 0.0011250627 0.0012134998 0.0010200254 0.001141663 -197.91071 0 1960400 -197.91071 -197.91071 5.4814594e-09 -1.2001184e-08 -5.8742076e-07 6.1586632e-07 -197.91071 0 1960500 -197.91071 -197.91071 -1.8583678e-09 3.0375651e-09 -3.2755914e-10 -8.2851094e-09 -197.91071 0 1960555 -197.91071 -197.91071 -3.0115349e-09 -3.9104849e-09 -7.1817795e-11 -5.052302e-09 -197.91071 0 Loop time of 28.2421 on 1 procs for 1428 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.91069663 -197.910705516 -197.910705516 Force two-norm initial, final = 0.0317229 2.63764e-11 Force max component initial, final = 0.0260931 2.06038e-11 Final line search alpha, max atom move = 1 2.06038e-11 Iterations, force evaluations = 1428 2856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.66 | 26.66 | 26.66 | 0.0 | 94.40 Neigh | 0.045469 | 0.045469 | 0.045469 | 0.0 | 0.16 Comm | 0.38777 | 0.38777 | 0.38777 | 0.0 | 1.37 Output | 0.0088038 | 0.0088038 | 0.0088038 | 0.0 | 0.03 Modify | 0.0030959 | 0.0030959 | 0.0030959 | 0.0 | 0.01 Other | | 1.137 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1960555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960555 -197.91782 -197.91782 -1.9787786 9.3811089 -3.0630483 -12.254396 -197.91782 0 1960600 -197.91785 -197.91785 0.43945646 0.22518234 -0.79853796 1.891725 -197.91785 0 1960700 -197.91785 -197.91785 -0.3300529 -0.24558668 -0.37847912 -0.36609289 -197.91785 0 1960800 -197.91785 -197.91785 -0.097623412 -0.040548389 -0.035036471 -0.21728538 -197.91785 0 1960900 -197.91785 -197.91785 -0.11865013 -0.037976708 -0.066199119 -0.25177455 -197.91785 0 1961000 -197.91785 -197.91785 0.073328948 0.050550432 0.050239787 0.11919663 -197.91785 0 1961100 -197.91785 -197.91785 0.08261117 0.061481372 0.059589504 0.12676263 -197.91785 0 1961200 -197.91785 -197.91785 0.082620526 0.05834038 0.060755963 0.12876524 -197.91785 0 1961300 -197.91785 -197.91785 -0.0038032644 -0.010544259 -0.0088241409 0.0079586065 -197.91785 0 1961400 -197.91785 -197.91785 -0.00023843408 0.00059005031 -0.0024379485 0.0011325959 -197.91785 0 1961500 -197.91785 -197.91785 0.0011791144 0.0008491775 0.0010405216 0.001647644 -197.91785 0 1961542 -197.91785 -197.91785 -0.0020244724 -0.0020820195 -0.001887154 -0.0021042438 -197.91785 0 Loop time of 19.5592 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.917820287 -197.91784863 -197.91784863 Force two-norm initial, final = 0.0650822 1.72896e-05 Force max component initial, final = 0.0499761 8.58175e-06 Final line search alpha, max atom move = 1 8.58175e-06 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.41 | 18.41 | 18.41 | 0.0 | 94.12 Neigh | 0.11305 | 0.11305 | 0.11305 | 0.0 | 0.58 Comm | 0.23847 | 0.23847 | 0.23847 | 0.0 | 1.22 Output | 0.012761 | 0.012761 | 0.012761 | 0.0 | 0.07 Modify | 0.01428 | 0.01428 | 0.01428 | 0.0 | 0.07 Other | | 0.771 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 28 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1961542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961542 -197.93434 -197.93434 -6.9349874 20.09771 -8.427607 -32.475065 -197.93434 0 1961600 -197.93447 -197.93447 1.7809065 0.26261659 2.461012 2.6190909 -197.93447 0 1961700 -197.93448 -197.93448 1.1547398 1.1323146 1.1803627 1.1515421 -197.93448 0 1961800 -197.93449 -197.93449 0.55984713 0.57581821 0.63096604 0.47275714 -197.93449 0 1961900 -197.93449 -197.93449 -0.094792757 0.019138972 -0.035290258 -0.26822698 -197.93449 0 1962000 -197.93449 -197.93449 -0.070601259 -0.13873695 -0.12766118 0.054594361 -197.93449 0 1962100 -197.93449 -197.93449 -0.051492886 -0.12972603 -0.1117654 0.087012776 -197.93449 0 1962200 -197.93449 -197.93449 -0.0669003 -0.15745546 -0.14152568 0.098280235 -197.93449 0 1962300 -197.93449 -197.93449 -0.076011538 -0.068547734 -0.12093957 -0.038547313 -197.93449 0 1962400 -197.93449 -197.93449 -0.033228647 -0.059003511 -0.19526582 0.15458339 -197.93449 0 1962500 -197.93449 -197.93449 0.013585747 -0.067830414 0.028379569 0.080208086 -197.93449 0 1962600 -197.93449 -197.93449 -0.00071137909 0.0003563754 -0.0019485209 -0.00054199174 -197.93449 0 1962700 -197.93449 -197.93449 0.0015742817 0.0036152736 0.0018138657 -0.00070629411 -197.93449 0 1962800 -197.93449 -197.93449 0.0014380911 0.00097877928 0.0032862668 4.92272e-05 -197.93449 0 1962900 -197.93449 -197.93449 0.00092599276 0.0001788504 0.0017272281 0.00087189984 -197.93449 0 1963000 -197.93449 -197.93449 0.00032127105 -0.00022085835 -3.7446531e-05 0.001222118 -197.93449 0 1963100 -197.93449 -197.93449 -7.2346259e-07 9.0187833e-07 -1.2038526e-06 -1.8684135e-06 -197.93449 0 1963200 -197.93449 -197.93449 -1.8898663e-06 -1.5780115e-06 -2.1153062e-06 -1.9762811e-06 -197.93449 0 1963300 -197.93449 -197.93449 1.8477508e-09 4.2746202e-09 1.8962383e-09 -6.2760619e-10 -197.93449 0 1963400 -197.93449 -197.93449 -1.8742544e-09 -1.8702093e-09 -2.4145234e-09 -1.3380304e-09 -197.93449 0 1963500 -197.93449 -197.93449 7.7797305e-10 8.5454566e-10 6.6937156e-10 8.1000194e-10 -197.93449 0 1963504 -197.93449 -197.93449 5.3615971e-10 -1.0495127e-10 7.1728779e-10 9.9614262e-10 -197.93449 0 Loop time of 39.1863 on 1 procs for 1962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.93433553 -197.934486583 -197.934486583 Force two-norm initial, final = 0.161343 5.51792e-12 Force max component initial, final = 0.132438 4.06259e-12 Final line search alpha, max atom move = 1 4.06259e-12 Iterations, force evaluations = 1962 3923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.303 | 36.303 | 36.303 | 0.0 | 92.64 Neigh | 0.61468 | 0.61468 | 0.61468 | 0.0 | 1.57 Comm | 0.64707 | 0.64707 | 0.64707 | 0.0 | 1.65 Output | 0.00091934 | 0.00091934 | 0.00091934 | 0.0 | 0.00 Modify | 0.0038633 | 0.0038633 | 0.0038633 | 0.0 | 0.01 Other | | 1.617 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 106 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 : 1963504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963504 -197.9594 -197.9594 -8.7193423 33.376201 -12.52841 -47.005818 -197.9594 0 1963600 -197.95972 -197.95972 0.81469477 1.8227534 0.64487519 -0.02354431 -197.95972 0 1963700 -197.95973 -197.95973 -0.39273407 -0.33233372 -0.40949362 -0.43637488 -197.95973 0 1963800 -197.95973 -197.95973 -0.15704426 -0.17810612 -0.21844215 -0.074584518 -197.95973 0 1963900 -197.95973 -197.95973 -0.0069389054 0.0072979744 0.0012394583 -0.029354149 -197.95973 0 1964000 -197.95973 -197.95973 0.14197803 0.13219073 0.22778458 0.065958781 -197.95973 0 1964100 -197.95973 -197.95973 0.086314702 0.083056384 0.072257066 0.10363065 -197.95973 0 1964189 -197.95973 -197.95973 -0.00062232157 -0.00069894281 -0.0011608388 -7.1831293e-06 -197.95973 0 Loop time of 14.0084 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 = -197.959396084 -197.959728817 -197.959728817 Force two-norm initial, final = 0.243323 8.58645e-06 Force max component initial, final = 0.191683 4.73371e-06 Final line search alpha, max atom move = 1 4.73371e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.843 | 12.843 | 12.843 | 0.0 | 91.68 Neigh | 0.37562 | 0.37562 | 0.37562 | 0.0 | 2.68 Comm | 0.25436 | 0.25436 | 0.25436 | 0.0 | 1.82 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.01 Other | | 0.5334 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 1964189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964189 -197.99176 -197.99176 -12.359324 43.667246 -17.654447 -63.090769 -197.99176 0 1964200 -197.9922 -197.9922 2.4145588 0.23386894 3.61595 3.3938574 -197.9922 0 1964300 -197.99231 -197.99231 -4.9923375 -4.4514713 -5.9083572 -4.617184 -197.99231 0 1964400 -197.99233 -197.99233 -0.029745575 -0.17955787 -0.10485379 0.19517494 -197.99233 0 1964500 -197.99233 -197.99233 0.032241512 0.050848559 0.053607663 -0.0077316866 -197.99233 0 1964600 -197.99233 -197.99233 0.096572892 0.042075507 0.15647158 0.091171592 -197.99233 0 1964700 -197.99233 -197.99233 0.0012718451 -0.0001089164 -0.00073793911 0.0046623909 -197.99233 0 1964800 -197.99233 -197.99233 -0.046887155 -0.05976319 -0.026480922 -0.054417352 -197.99233 0 1964900 -197.99233 -197.99233 0.00022889406 0.00025298785 0.0001842473 0.00024944703 -197.99233 0 1964970 -197.99233 -197.99233 1.0011332e-06 5.0901284e-06 -2.2372121e-06 1.5048345e-07 -197.99233 0 Loop time of 16.3291 on 1 procs for 781 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.991757802 -197.99232959 -197.99232959 Force two-norm initial, final = 0.324442 1.76617e-07 Force max component initial, final = 0.257252 5.19548e-08 Final line search alpha, max atom move = 0.5 2.59774e-08 Iterations, force evaluations = 781 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.489 | 14.489 | 14.489 | 0.0 | 88.73 Neigh | 0.83798 | 0.83798 | 0.83798 | 0.0 | 5.13 Comm | 0.29304 | 0.29304 | 0.29304 | 0.0 | 1.79 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0016942 | 0.0016942 | 0.0016942 | 0.0 | 0.01 Other | | 0.7069 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 154 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 : 1964970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964970 -198.02951 -198.02951 -12.978177 50.826625 -20.662782 -69.098376 -198.02951 0 1965000 -198.03018 -198.03018 -2.0426517 -2.8892557 -5.2091446 1.9704451 -198.03018 0 1965100 -198.03025 -198.03025 1.2862265 3.5618093 -0.74240128 1.0392715 -198.03025 0 1965200 -198.03027 -198.03027 -0.53081864 -1.4838399 -0.70219637 0.59358034 -198.03027 0 1965300 -198.03027 -198.03027 0.16986623 -0.048574133 0.22617949 0.33199335 -198.03027 0 1965400 -198.03027 -198.03027 -0.0175816 0.031937133 0.0015939894 -0.086275922 -198.03027 0 1965500 -198.03027 -198.03027 0.045064353 0.003597882 -0.011149037 0.14274422 -198.03027 0 1965600 -198.03027 -198.03027 -0.0052020636 -0.0092529917 -0.0099402025 0.0035870036 -198.03027 0 1965700 -198.03027 -198.03027 0.008972329 0.0080332343 0.0014469311 0.017436822 -198.03027 0 1965800 -198.03027 -198.03027 0.0065673263 0.0043213015 0.00022335847 0.015157319 -198.03027 0 1965900 -198.03027 -198.03027 -0.0021903501 -0.0047460343 -0.0032671144 0.0014420984 -198.03027 0 1965975 -198.03027 -198.03027 0.00090834107 0.00084993322 0.00028279834 0.0015922917 -198.03027 0 Loop time of 20.6873 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.029510983 -198.0302691 -198.0302691 Force two-norm initial, final = 0.363797 1.14517e-05 Force max component initial, final = 0.281714 6.49261e-06 Final line search alpha, max atom move = 1 6.49261e-06 Iterations, force evaluations = 1005 2009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.785 | 18.785 | 18.785 | 0.0 | 90.80 Neigh | 0.81745 | 0.81745 | 0.81745 | 0.0 | 3.95 Comm | 0.24819 | 0.24819 | 0.24819 | 0.0 | 1.20 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0022106 | 0.0022106 | 0.0022106 | 0.0 | 0.01 Other | | 0.8339 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 148 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 : 1965975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965975 -198.07016 -198.07016 -14.546135 55.289427 -23.852937 -75.074893 -198.07016 0 1966000 -198.07091 -198.07091 5.5319147 1.3347739 17.392478 -2.1315077 -198.07091 0 1966100 -198.07103 -198.07103 -0.87910279 -0.66323265 -1.8165764 -0.15749928 -198.07103 0 1966200 -198.07105 -198.07105 -0.1478888 -0.49668594 0.59193255 -0.538913 -198.07105 0 1966300 -198.07105 -198.07105 -0.16450094 -0.060785098 0.076433293 -0.50915103 -198.07105 0 1966400 -198.07105 -198.07105 -0.031658356 -0.03828372 -0.040869381 -0.015821968 -198.07105 0 1966500 -198.07105 -198.07105 0.023602819 0.015938257 0.017742772 0.037127428 -198.07105 0 1966600 -198.07105 -198.07105 0.033206259 0.064996396 0.042266848 -0.0076444666 -198.07105 0 1966700 -198.07105 -198.07105 -0.012153281 -0.018845591 -0.01932824 0.0017139859 -198.07105 0 1966800 -198.07105 -198.07105 0.00094065046 -0.0038372386 -0.010624854 0.017284044 -198.07105 0 1966900 -198.07105 -198.07105 0.00061114209 0.0027404281 0.0023133933 -0.0032203951 -198.07105 0 1967000 -198.07105 -198.07105 0.0058772297 0.0069353212 0.0056388552 0.0050575129 -198.07105 0 1967100 -198.07105 -198.07105 -9.0740835e-05 -0.00021490967 6.6859476e-06 -6.3998782e-05 -198.07105 0 1967135 -198.07105 -198.07105 -1.2045614e-06 5.8059932e-07 -4.1771582e-07 -3.7765678e-06 -198.07105 0 Loop time of 24.006 on 1 procs for 1160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.070159558 -198.071049542 -198.071049542 Force two-norm initial, final = 0.39662 4.85915e-08 Force max component initial, final = 0.30604 1.53972e-08 Final line search alpha, max atom move = 0.5 7.69861e-09 Iterations, force evaluations = 1160 2319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.621 | 21.621 | 21.621 | 0.0 | 90.06 Neigh | 0.99463 | 0.99463 | 0.99463 | 0.0 | 4.14 Comm | 0.39721 | 0.39721 | 0.39721 | 0.0 | 1.65 Output | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.00 Modify | 0.0025215 | 0.0025215 | 0.0025215 | 0.0 | 0.01 Other | | 0.9902 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 178 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 : 1967135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967135 -198.11064 -198.11064 -12.068988 58.938301 -25.09481 -70.050456 -198.11064 0 1967200 -198.11144 -198.11144 -0.001274933 4.8589636 0.75636002 -5.6191485 -198.11144 0 1967300 -198.1115 -198.1115 0.65349913 1.7545024 -0.037399465 0.24339449 -198.1115 0 1967400 -198.11151 -198.11151 0.019765262 -0.021997068 -0.0078720658 0.08916492 -198.11151 0 1967500 -198.11151 -198.11151 -0.018695087 -0.01144982 -0.030525561 -0.014109879 -198.11151 0 1967600 -198.11151 -198.11151 0.077166488 0.11092305 0.04697295 0.073603462 -198.11151 0 1967700 -198.11151 -198.11151 0.012996308 -0.011928767 0.038747901 0.012169789 -198.11151 0 1967800 -198.11151 -198.11151 -0.0038044538 -0.0042793927 -0.0076424961 0.00050852737 -198.11151 0 1967900 -198.11151 -198.11151 0.00060731297 -0.0021095955 -0.00117883 0.0051103645 -198.11151 0 1968000 -198.11151 -198.11151 8.2435525e-05 0.0010996752 -3.6902586e-05 -0.000815466 -198.11151 0 1968036 -198.11151 -198.11151 -0.0030234679 0.0010731541 -0.0017342544 -0.0084093033 -198.11151 0 Loop time of 18.693 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.110644815 -198.111512739 -198.111512739 Force two-norm initial, final = 0.391169 3.56977e-05 Force max component initial, final = 0.285518 3.42806e-05 Final line search alpha, max atom move = 1 3.42806e-05 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.681 | 16.681 | 16.681 | 0.0 | 89.24 Neigh | 0.91389 | 0.91389 | 0.91389 | 0.0 | 4.89 Comm | 0.34472 | 0.34472 | 0.34472 | 0.0 | 1.84 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.0018804 | 0.0018804 | 0.0018804 | 0.0 | 0.01 Other | | 0.7508 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 168 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 : 1968036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968036 -198.14728 -198.14728 -10.712208 56.944976 -26.020595 -63.061004 -198.14728 0 1968100 -198.14797 -198.14797 -1.8263568 -4.1245889 -1.9463086 0.59182705 -198.14797 0 1968200 -198.148 -198.148 0.79769947 0.65888403 0.58413639 1.150078 -198.148 0 1968300 -198.14801 -198.14801 -0.35485652 -0.34554494 -0.23438926 -0.48463536 -198.14801 0 1968400 -198.14801 -198.14801 0.090456599 0.024810898 -0.11084294 0.35740183 -198.14801 0 1968500 -198.14801 -198.14801 0.14860574 -0.19053343 0.050679842 0.58567081 -198.14801 0 1968600 -198.14801 -198.14801 0.0057685243 0.026084947 0.013762421 -0.022541795 -198.14801 0 1968700 -198.14801 -198.14801 -0.10340814 -0.10772089 -0.11348261 -0.08902092 -198.14801 0 1968800 -198.14801 -198.14801 0.0037826595 0.0051755913 0.002804487 0.0033679002 -198.14801 0 1968900 -198.14801 -198.14801 0.0020475336 0.0051613136 -0.0024458172 0.0034271043 -198.14801 0 1968980 -198.14801 -198.14801 -0.0028139376 -0.00074468319 -0.0009091209 -0.0067880088 -198.14801 0 Loop time of 19.5363 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.147281533 -198.148008086 -198.148008086 Force two-norm initial, final = 0.365874 3.38788e-05 Force max component initial, final = 0.256997 2.76678e-05 Final line search alpha, max atom move = 1 2.76678e-05 Iterations, force evaluations = 944 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.563 | 17.563 | 17.563 | 0.0 | 89.90 Neigh | 0.94996 | 0.94996 | 0.94996 | 0.0 | 4.86 Comm | 0.29868 | 0.29868 | 0.29868 | 0.0 | 1.53 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.00 Modify | 0.0020308 | 0.0020308 | 0.0020308 | 0.0 | 0.01 Other | | 0.7218 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 174 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968980 -198.1762 -198.1762 -9.1718321 50.048631 -26.394572 -51.169555 -198.1762 0 1969000 -198.1766 -198.1766 -1.6716668 0.55940232 -3.1356897 -2.4387131 -198.1766 0 1969100 -198.17665 -198.17665 0.93703157 1.9157617 2.4817643 -1.5864313 -198.17665 0 1969200 -198.17667 -198.17667 -0.070461728 -0.10911562 0.096387253 -0.19865681 -198.17667 0 1969300 -198.17667 -198.17667 -0.085621551 0.025020944 -0.010219736 -0.27166586 -198.17667 0 1969400 -198.17667 -198.17667 0.11021791 0.19489608 0.19157992 -0.055822272 -198.17667 0 1969500 -198.17667 -198.17667 0.089339736 0.16597855 0.16685538 -0.064814731 -198.17667 0 1969600 -198.17667 -198.17667 0.064745349 0.12805136 0.12541588 -0.059231195 -198.17667 0 1969700 -198.17667 -198.17667 -0.0045800921 -0.026745238 -0.025551928 0.03855689 -198.17667 0 1969800 -198.17667 -198.17667 0.0047920167 0.0080461421 0.013702816 -0.007372908 -198.17667 0 1969900 -198.17667 -198.17667 0.040741232 0.028153115 0.028233735 0.065836845 -198.17667 0 1969965 -198.17667 -198.17667 -8.5576788e-05 -6.8960963e-05 -8.9128882e-05 -9.8640519e-05 -198.17667 0 Loop time of 20.5914 on 1 procs for 985 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.176201827 -198.176674319 -198.176674319 Force two-norm initial, final = 0.313601 1.77921e-06 Force max component initial, final = 0.208514 4.02005e-07 Final line search alpha, max atom move = 0.5 2.01003e-07 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.409 | 18.409 | 18.409 | 0.0 | 89.40 Neigh | 1.0267 | 1.0267 | 1.0267 | 0.0 | 4.99 Comm | 0.32075 | 0.32075 | 0.32075 | 0.0 | 1.56 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.0020993 | 0.0020993 | 0.0020993 | 0.0 | 0.01 Other | | 0.8325 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 200 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1969965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1969965 -198.19361 -198.19361 -7.1977038 38.079949 -25.186048 -34.487013 -198.19361 0 1970000 -198.19379 -198.19379 -0.89996148 2.5657921 -2.2567269 -3.0089497 -198.19379 0 1970100 -198.19382 -198.19382 0.80550682 0.69399298 2.1267496 -0.40422213 -198.19382 0 1970200 -198.19382 -198.19382 0.24781855 0.37843706 0.38958044 -0.024561868 -198.19382 0 1970300 -198.19382 -198.19382 -0.127671 -0.5722669 0.07924221 0.1100117 -198.19382 0 1970400 -198.19382 -198.19382 -0.046495831 -0.11691683 -0.20210318 0.17953252 -198.19382 0 1970500 -198.19382 -198.19382 -0.022067945 -0.11394693 -0.083610741 0.13135383 -198.19382 0 1970600 -198.19382 -198.19382 0.043299668 0.046771212 0.076989835 0.0061379571 -198.19382 0 1970700 -198.19382 -198.19382 -0.2233593 -0.13531799 -0.10852206 -0.42623784 -198.19382 0 1970800 -198.19382 -198.19382 -0.02493682 -0.056512836 -0.072909101 0.054611476 -198.19382 0 1970900 -198.19382 -198.19382 -0.00020464532 -0.0014734685 0.0029987749 -0.0021392424 -198.19382 0 1971000 -198.19382 -198.19382 0.0098843156 0.0096749573 0.011662687 0.008315303 -198.19382 0 1971100 -198.19382 -198.19382 0.00099129486 0.0015918103 0.0019497754 -0.00056770111 -198.19382 0 1971200 -198.19382 -198.19382 4.3205985e-06 -4.3228933e-06 1.0753307e-05 6.5313816e-06 -198.19382 0 1971300 -198.19382 -198.19382 6.8869604e-09 -4.3145994e-08 3.0616399e-08 3.3190476e-08 -198.19382 0 1971400 -198.19382 -198.19382 2.2741795e-09 -2.2608302e-09 2.7291603e-09 6.3542083e-09 -198.19382 0 1971500 -198.19382 -198.19382 -6.4450007e-10 3.1972634e-10 -1.7054121e-09 -5.4781441e-10 -198.19382 0 1971600 -198.19382 -198.19382 -7.6955175e-11 4.5815174e-10 -5.8018978e-10 -1.0882748e-10 -198.19382 0 1971700 -198.19382 -198.19382 -1.7386393e-10 -1.8421027e-10 -2.7819599e-10 -5.9185516e-11 -198.19382 0 1971727 -198.19382 -198.19382 -2.8280798e-10 -4.0486111e-10 9.3169752e-11 -5.3673258e-10 -198.19382 0 Loop time of 35.0728 on 1 procs for 1762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.193611089 -198.193820075 -198.193820075 Force two-norm initial, final = 0.234551 2.8338e-12 Force max component initial, final = 0.155161 2.18723e-12 Final line search alpha, max atom move = 1 2.18723e-12 Iterations, force evaluations = 1762 3522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.518 | 32.518 | 32.518 | 0.0 | 92.72 Neigh | 0.68347 | 0.68347 | 0.68347 | 0.0 | 1.95 Comm | 0.50655 | 0.50655 | 0.50655 | 0.0 | 1.44 Output | 0.00083828 | 0.00083828 | 0.00083828 | 0.0 | 0.00 Modify | 0.0038209 | 0.0038209 | 0.0038209 | 0.0 | 0.01 Other | | 1.36 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 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 : 1971727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971727 -198.19665 -198.19665 0.95626768 26.907058 -21.314209 -2.7240465 -198.19665 0 1971800 -198.19667 -198.19667 -0.13988657 -0.16579709 -0.21802235 -0.035840255 -198.19667 0 1971900 -198.19667 -198.19667 -0.096233325 -0.24551426 -0.20524859 0.16206287 -198.19667 0 1972000 -198.19667 -198.19667 -0.035419386 -0.089933145 -0.087242589 0.070917575 -198.19667 0 1972100 -198.19667 -198.19667 -0.00058185036 -0.0018723897 -0.030391259 0.030518098 -198.19667 0 1972200 -198.19667 -198.19667 0.030315712 0.040618123 0.011557743 0.038771271 -198.19667 0 1972300 -198.19667 -198.19667 0.018464761 0.017908587 0.016879963 0.020605733 -198.19667 0 1972400 -198.19667 -198.19667 0.0038808179 0.0038031647 0.0038365749 0.004002714 -198.19667 0 1972500 -198.19667 -198.19667 2.9501129e-07 2.1985445e-06 -7.4524124e-07 -5.6826939e-07 -198.19667 0 1972600 -198.19667 -198.19667 -8.6742856e-07 -1.6724607e-06 -1.3437835e-09 -9.2848114e-07 -198.19667 0 1972645 -198.19667 -198.19667 2.0789967e-08 5.6246064e-08 1.9668126e-08 -1.354429e-08 -198.19667 0 Loop time of 18.0069 on 1 procs for 918 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19664619 -198.196673743 -198.196673743 Force two-norm initial, final = 0.14051 2.53868e-10 Force max component initial, final = 0.109639 2.29151e-10 Final line search alpha, max atom move = 1 2.29151e-10 Iterations, force evaluations = 918 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.732 | 16.732 | 16.732 | 0.0 | 92.92 Neigh | 0.13388 | 0.13388 | 0.13388 | 0.0 | 0.74 Comm | 0.31803 | 0.31803 | 0.31803 | 0.0 | 1.77 Output | 0.012669 | 0.012669 | 0.012669 | 0.0 | 0.07 Modify | 0.0019429 | 0.0019429 | 0.0019429 | 0.0 | 0.01 Other | | 0.8083 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1972645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972645 -198.18372 -198.18372 4.2977607 9.6221344 -18.154053 21.425201 -198.18372 0 1972700 -198.1838 -198.1838 -0.93340656 -0.005487124 -1.9628744 -0.83185813 -198.1838 0 1972800 -198.18381 -198.18381 0.24682032 0.3391655 0.37737614 0.02391933 -198.18381 0 1972900 -198.18381 -198.18381 0.25599056 0.45791818 0.43650717 -0.12645366 -198.18381 0 1973000 -198.18381 -198.18381 0.52473356 0.50003886 0.36833459 0.70582724 -198.18381 0 1973100 -198.18381 -198.18381 -0.01151258 0.10313134 -0.11953561 -0.018133472 -198.18381 0 1973200 -198.18381 -198.18381 0.00037867591 -3.3101721e-05 -0.00028134732 0.0014504768 -198.18381 0 1973238 -198.18381 -198.18381 4.1301347e-05 0.0011814428 -0.00064124426 -0.00041629447 -198.18381 0 Loop time of 11.8874 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 = -198.183715194 -198.183809918 -198.183809918 Force two-norm initial, final = 0.122519 5.77129e-06 Force max component initial, final = 0.0873023 4.81401e-06 Final line search alpha, max atom move = 1 4.81401e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.996 | 10.996 | 10.996 | 0.0 | 92.50 Neigh | 0.22989 | 0.22989 | 0.22989 | 0.0 | 1.93 Comm | 0.20326 | 0.20326 | 0.20326 | 0.0 | 1.71 Output | 0.012517 | 0.012517 | 0.012517 | 0.0 | 0.11 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.01 Other | | 0.4446 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 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 : 1973238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973238 -198.15506 -198.15506 9.4549076 -8.5629178 -14.073576 51.001216 -198.15506 0 1973300 -198.15547 -198.15547 -0.34639876 0.33883667 -0.37452429 -1.0035087 -198.15547 0 1973400 -198.15548 -198.15548 0.47797453 1.2211039 1.0016192 -0.78879951 -198.15548 0 1973500 -198.15548 -198.15548 0.21472374 0.30739511 0.36665283 -0.029876727 -198.15548 0 1973600 -198.15548 -198.15548 -0.058119894 -0.082141333 -0.075264621 -0.016953729 -198.15548 0 1973700 -198.15548 -198.15548 0.11982968 0.12947235 0.16890901 0.06110767 -198.15548 0 1973800 -198.15548 -198.15548 -0.02307549 0.012332895 0.014966762 -0.096526127 -198.15548 0 1973900 -198.15548 -198.15548 -0.00061042574 -0.029765638 0.0079500155 0.019984345 -198.15548 0 1974000 -198.15548 -198.15548 9.4767494e-06 0.0026127131 0.0014341905 -0.0040184733 -198.15548 0 1974100 -198.15548 -198.15548 -5.1788772e-05 0.0077392039 -0.00039105002 -0.0075035202 -198.15548 0 1974200 -198.15548 -198.15548 -0.00055696843 0.0030546029 0.0010111637 -0.0057366718 -198.15548 0 1974300 -198.15548 -198.15548 0.0045775418 0.0049937448 0.0042316046 0.0045072761 -198.15548 0 1974400 -198.15548 -198.15548 9.3310317e-08 1.0905729e-05 -1.5026552e-05 4.4007539e-06 -198.15548 0 1974500 -198.15548 -198.15548 -1.626164e-07 3.7626617e-06 -7.4192106e-06 3.1686997e-06 -198.15548 0 1974600 -198.15548 -198.15548 6.1825734e-09 9.4677603e-10 7.2093195e-09 1.0391625e-08 -198.15548 0 1974700 -198.15548 -198.15548 -1.2869614e-09 -1.684893e-09 -3.2515812e-09 1.0755899e-09 -198.15548 0 1974705 -198.15548 -198.15548 3.9509008e-09 1.9346051e-09 2.2553065e-09 7.6627907e-09 -198.15548 0 Loop time of 29.2021 on 1 procs for 1467 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.155059191 -198.155483762 -198.155483762 Force two-norm initial, final = 0.222351 3.43744e-11 Force max component initial, final = 0.207825 3.12215e-11 Final line search alpha, max atom move = 1 3.12215e-11 Iterations, force evaluations = 1467 2933 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.236 | 27.236 | 27.236 | 0.0 | 93.27 Neigh | 0.36806 | 0.36806 | 0.36806 | 0.0 | 1.26 Comm | 0.39049 | 0.39049 | 0.39049 | 0.0 | 1.34 Output | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.00 Modify | 0.03173 | 0.03173 | 0.03173 | 0.0 | 0.11 Other | | 1.176 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 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 : 1974705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974705 -198.11271 -198.11271 13.84183 -23.614266 -9.7688911 74.908648 -198.11271 0 1974800 -198.11359 -198.11359 0.073245123 2.0637514 1.0269782 -2.8709942 -198.11359 0 1974900 -198.11364 -198.11364 0.73989298 0.95324656 1.5831104 -0.31667802 -198.11364 0 1975000 -198.11365 -198.11365 0.10620345 -0.051219519 0.16093461 0.20889526 -198.11365 0 1975100 -198.11365 -198.11365 0.33962975 0.36728298 0.3507135 0.30089279 -198.11365 0 1975200 -198.11365 -198.11365 0.016688517 0.0031076946 0.0014458864 0.045511971 -198.11365 0 1975300 -198.11365 -198.11365 -0.0013505788 -0.0036212526 0.0018192703 -0.002249754 -198.11365 0 1975400 -198.11365 -198.11365 -0.00033463131 -0.0045922632 0.006399662 -0.0028112927 -198.11365 0 1975427 -198.11365 -198.11365 4.2972363e-05 -0.0020956759 0.0035317157 -0.0013071227 -198.11365 0 Loop time of 15.4894 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.112713469 -198.113647111 -198.113647111 Force two-norm initial, final = 0.328422 1.78618e-05 Force max component initial, final = 0.305271 1.43947e-05 Final line search alpha, max atom move = 1 1.43947e-05 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.481 | 13.481 | 13.481 | 0.0 | 87.03 Neigh | 1.0826 | 1.0826 | 1.0826 | 0.0 | 6.99 Comm | 0.2784 | 0.2784 | 0.2784 | 0.0 | 1.80 Output | 0.00031281 | 0.00031281 | 0.00031281 | 0.0 | 0.00 Modify | 0.013771 | 0.013771 | 0.013771 | 0.0 | 0.09 Other | | 0.6336 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 216 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1975427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975427 -198.06021 -198.06021 17.64095 -37.845332 -6.6788021 97.446986 -198.06021 0 1975500 -198.06158 -198.06158 -0.92314389 -1.9499925 -2.9173265 2.0978873 -198.06158 0 1975600 -198.06165 -198.06165 -1.0395275 -0.33599858 -1.5017583 -1.2808256 -198.06165 0 1975700 -198.06166 -198.06166 -0.31639156 -0.80168274 0.49681046 -0.6443024 -198.06166 0 1975800 -198.06166 -198.06166 0.087131337 -0.11652757 0.10665092 0.27127067 -198.06166 0 1975900 -198.06166 -198.06166 -0.2463491 -0.45058582 -0.44330784 0.15484638 -198.06166 0 1976000 -198.06166 -198.06166 -0.19723698 -0.35104478 -0.36033802 0.11967187 -198.06166 0 1976100 -198.06166 -198.06166 -0.14156002 -0.2692745 -0.26117609 0.10577053 -198.06166 0 1976200 -198.06166 -198.06166 0.1367133 0.23349274 0.25341068 -0.076763514 -198.06166 0 1976300 -198.06167 -198.06167 0.093698368 0.17794186 0.16738344 -0.064230194 -198.06167 0 1976400 -198.06167 -198.06167 0.083237998 0.15458341 0.16395752 -0.068826935 -198.06167 0 1976500 -198.06167 -198.06167 -0.059801257 -0.068014851 -0.091120705 -0.020268215 -198.06167 0 1976600 -198.06167 -198.06167 -0.0032525846 -0.024523958 -0.022033461 0.036799665 -198.06167 0 1976700 -198.06167 -198.06167 0.0016847931 0.0001559593 0.0029229959 0.0019754241 -198.06167 0 1976800 -198.06167 -198.06167 -0.01904504 0.1086588 -0.016497148 -0.14929677 -198.06167 0 1976900 -198.06167 -198.06167 0.043259659 0.085505482 0.084509307 -0.040235814 -198.06167 0 1977000 -198.06167 -198.06167 0.00039508631 -0.01298105 -0.014980122 0.029146432 -198.06167 0 1977100 -198.06167 -198.06167 -0.0030033859 -0.0074359933 -0.0092794293 0.0077052649 -198.06167 0 1977200 -198.06167 -198.06167 -0.0024876316 0.00087462026 -0.00095480074 -0.0073827144 -198.06167 0 1977300 -198.06167 -198.06167 -1.4782803e-05 0.000117007 -8.5875243e-05 -7.5480163e-05 -198.06167 0 1977400 -198.06167 -198.06167 1.2129667e-07 2.0277246e-07 3.649215e-08 1.2462539e-07 -198.06167 0 1977500 -198.06167 -198.06167 3.9493144e-08 1.4860696e-07 -3.2609033e-08 2.4815012e-09 -198.06167 0 1977600 -198.06167 -198.06167 -2.5244224e-08 -4.22087e-08 -8.4767736e-09 -2.5047198e-08 -198.06167 0 1977676 -198.06167 -198.06167 -4.8494864e-09 -6.6089408e-09 -6.1972951e-09 -1.7422233e-09 -198.06167 0 Loop time of 45.2299 on 1 procs for 2249 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.06021346 -198.061665484 -198.061665484 Force two-norm initial, final = 0.433937 3.82116e-11 Force max component initial, final = 0.397176 2.69473e-11 Final line search alpha, max atom move = 1 2.69473e-11 Iterations, force evaluations = 2249 4495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.618 | 41.618 | 41.618 | 0.0 | 92.01 Neigh | 1.0685 | 1.0685 | 1.0685 | 0.0 | 2.36 Comm | 0.6213 | 0.6213 | 0.6213 | 0.0 | 1.37 Output | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.00 Modify | 0.017023 | 0.017023 | 0.017023 | 0.0 | 0.04 Other | | 1.904 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 185 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 : 1977676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1977676 -198.00159 -198.00159 20.415858 -48.988334 -2.3324122 112.56832 -198.00159 0 1977700 -198.00318 -198.00318 29.070682 17.662882 40.052967 29.496196 -198.00318 0 1977800 -198.0034 -198.0034 0.60746687 0.57193278 0.72127078 0.52919704 -198.0034 0 1977900 -198.00342 -198.00342 0.15146137 1.1031864 0.33084102 -0.97964335 -198.00342 0 1978000 -198.00342 -198.00342 0.46898836 0.27402609 0.13342395 0.99951503 -198.00342 0 1978100 -198.00342 -198.00342 -0.13677272 -0.061404343 -0.052050049 -0.29686377 -198.00342 0 1978200 -198.00342 -198.00342 -0.21652091 -0.081425778 -0.094765741 -0.47337122 -198.00342 0 1978300 -198.00342 -198.00342 -0.17033348 -0.098838187 -0.093677369 -0.31848487 -198.00342 0 1978400 -198.00342 -198.00342 0.052116474 0.024704201 0.0234001 0.10824512 -198.00342 0 1978500 -198.00342 -198.00342 0.14904606 0.090908221 0.093091151 0.26313882 -198.00342 0 1978600 -198.00342 -198.00342 0.080789321 0.053332072 0.053881151 0.13515474 -198.00342 0 1978700 -198.00342 -198.00342 0.035726769 0.047981109 0.073087563 -0.013888366 -198.00342 0 1978800 -198.00342 -198.00342 -0.010170957 0.014608825 -0.0057494861 -0.03937221 -198.00342 0 1978900 -198.00342 -198.00342 -0.033307427 -0.01953596 -0.027061776 -0.053324543 -198.00342 0 1979000 -198.00342 -198.00342 -0.006518894 0.0092906676 0.00067533106 -0.029522681 -198.00342 0 1979100 -198.00342 -198.00342 -0.0081899819 -0.0074630373 -0.0069104961 -0.010196412 -198.00342 0 1979200 -198.00342 -198.00342 0.0060727004 0.008172293 0.0098630437 0.00018276447 -198.00342 0 1979300 -198.00342 -198.00342 0.0044313743 0.0071881802 0.0074391448 -0.001333202 -198.00342 0 1979400 -198.00342 -198.00342 0.024781224 0.034728243 0.02487695 0.014738481 -198.00342 0 1979500 -198.00342 -198.00342 0.0014084729 0.0017846252 0.0014167458 0.0010240476 -198.00342 0 1979558 -198.00342 -198.00342 -1.2833252e-06 1.5413399e-07 -4.539973e-06 5.3586356e-07 -198.00342 0 Loop time of 38.0248 on 1 procs for 1882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.001587444 -198.003421005 -198.003421005 Force two-norm initial, final = 0.508108 1.08732e-06 Force max component initial, final = 0.458845 2.06922e-07 Final line search alpha, max atom move = 0.5 1.03461e-07 Iterations, force evaluations = 1882 3764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.151 | 35.151 | 35.151 | 0.0 | 92.44 Neigh | 0.6832 | 0.6832 | 0.6832 | 0.0 | 1.80 Comm | 0.59128 | 0.59128 | 0.59128 | 0.0 | 1.55 Output | 0.00094962 | 0.00094962 | 0.00094962 | 0.0 | 0.00 Modify | 0.024392 | 0.024392 | 0.024392 | 0.0 | 0.06 Other | | 1.574 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 158 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 : 1979558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979558 -197.94088 -197.94088 21.57982 -52.783446 0.39926044 117.12364 -197.94088 0 1979600 -197.94261 -197.94261 -5.2909038 -2.0094753 -8.4060571 -5.4571792 -197.94261 0 1979700 -197.94279 -197.94279 2.3067499 -1.0764965 2.6199103 5.3768358 -197.94279 0 1979800 -197.94284 -197.94284 -0.22259318 -0.072913588 -0.76897228 0.17410633 -197.94284 0 1979900 -197.94284 -197.94284 0.10275916 0.11440265 0.12725552 0.066619306 -197.94284 0 1980000 -197.94284 -197.94284 0.17456592 0.12524723 0.27172949 0.12672103 -197.94284 0 1980100 -197.94284 -197.94284 -0.1074849 -0.13552408 -0.21616724 0.029236612 -197.94284 0 1980200 -197.94284 -197.94284 0.072249639 0.13933614 0.12998849 -0.052575718 -197.94284 0 1980300 -197.94284 -197.94284 0.025730379 -0.0011367388 -0.0049901793 0.083318056 -197.94284 0 1980400 -197.94284 -197.94284 0.16489909 0.087037096 0.093223975 0.3144362 -197.94284 0 1980500 -197.94284 -197.94284 0.11323797 0.068157534 0.07115056 0.20040582 -197.94284 0 1980600 -197.94284 -197.94284 0.062429825 0.033211745 0.032571494 0.12150624 -197.94284 0 1980700 -197.94284 -197.94284 -0.056307195 -0.035628961 -0.049724621 -0.083568004 -197.94284 0 1980800 -197.94284 -197.94284 -0.04685153 -0.040472544 -0.033772038 -0.066310008 -197.94284 0 1980900 -197.94284 -197.94284 0.057676216 -0.039590104 -0.023915045 0.2365338 -197.94284 0 1981000 -197.94284 -197.94284 0.03493975 0.057500222 0.058221662 -0.010902635 -197.94284 0 1981100 -197.94284 -197.94284 0.043623318 0.071526503 0.068988656 -0.0096452052 -197.94284 0 1981200 -197.94284 -197.94284 0.018872866 0.0053320417 0.0097936747 0.041492882 -197.94284 0 1981300 -197.94284 -197.94284 0.041645868 0.061612312 0.025030411 0.038294881 -197.94284 0 1981400 -197.94284 -197.94284 0.0017875324 -0.00078495706 0.0034668852 0.0026806692 -197.94284 0 1981500 -197.94284 -197.94284 5.3120391e-05 6.3631157e-05 7.0965246e-05 2.4764771e-05 -197.94284 0 1981600 -197.94284 -197.94284 1.1199577e-06 -8.5673907e-08 3.809764e-06 -3.6421689e-07 -197.94284 0 1981700 -197.94284 -197.94284 -3.0261736e-07 -6.6305434e-07 -5.6670464e-08 -1.8812728e-07 -197.94284 0 1981800 -197.94284 -197.94284 -4.462851e-10 -8.1462506e-10 -8.6949642e-10 3.4526616e-10 -197.94284 0 1981809 -197.94284 -197.94284 1.2331252e-09 8.6710277e-10 2.596043e-09 2.3622996e-10 -197.94284 0 Loop time of 45.6864 on 1 procs for 2251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.940876426 -197.94284217 -197.94284217 Force two-norm initial, final = 0.531736 1.31966e-11 Force max component initial, final = 0.477505 1.05846e-11 Final line search alpha, max atom move = 1 1.05846e-11 Iterations, force evaluations = 2251 4502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.027 | 42.027 | 42.027 | 0.0 | 91.99 Neigh | 0.97371 | 0.97371 | 0.97371 | 0.0 | 2.13 Comm | 0.81233 | 0.81233 | 0.81233 | 0.0 | 1.78 Output | 0.0010931 | 0.0010931 | 0.0010931 | 0.0 | 0.00 Modify | 0.0047441 | 0.0047441 | 0.0047441 | 0.0 | 0.01 Other | | 1.867 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 222 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1981809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981809 -197.88152 -197.88152 19.296678 -56.758804 0.66371806 113.98512 -197.88152 0 1981900 -197.88329 -197.88329 0.21435152 0.89190002 2.1335558 -2.3824012 -197.88329 0 1982000 -197.88334 -197.88334 -0.93996683 -0.38536377 -0.43252726 -2.0020095 -197.88334 0 1982100 -197.88337 -197.88337 -0.15692834 0.032530932 -0.11886207 -0.38445388 -197.88337 0 1982200 -197.88337 -197.88337 0.50922559 0.8790632 1.0465836 -0.39797001 -197.88337 0 1982300 -197.88337 -197.88337 0.2176956 0.064902354 0.29217638 0.29600807 -197.88337 0 1982400 -197.88338 -197.88338 -0.067381045 -0.078831125 0.047624362 -0.17093637 -197.88338 0 1982500 -197.88338 -197.88338 0.10199575 0.17355687 0.10842803 0.024002343 -197.88338 0 1982600 -197.88338 -197.88338 0.076269088 -0.030367036 0.088408486 0.17076581 -197.88338 0 1982700 -197.88338 -197.88338 0.054742931 0.030326183 0.022275584 0.11162702 -197.88338 0 1982800 -197.88338 -197.88338 0.048146035 0.03137118 0.025201598 0.087865328 -197.88338 0 1982900 -197.88338 -197.88338 -0.0039413849 -0.01614551 -0.0097740712 0.014095426 -197.88338 0 1983000 -197.88338 -197.88338 -0.069626766 -0.097151211 -0.063032701 -0.048696387 -197.88338 0 1983100 -197.88338 -197.88338 0.0056461333 0.0054843719 0.0057880953 0.0056659326 -197.88338 0 1983131 -197.88338 -197.88338 -0.0001968313 -0.0036994214 0.003581375 -0.00047244745 -197.88338 0 Loop time of 28.2078 on 1 procs for 1322 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.881518796 -197.883375305 -197.883375305 Force two-norm initial, final = 0.526968 2.40905e-05 Force max component initial, final = 0.464774 1.50917e-05 Final line search alpha, max atom move = 1 1.50917e-05 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.642 | 24.642 | 24.642 | 0.0 | 87.36 Neigh | 1.843 | 1.843 | 1.843 | 0.0 | 6.53 Comm | 0.54807 | 0.54807 | 0.54807 | 0.0 | 1.94 Output | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.00 Modify | 0.0028868 | 0.0028868 | 0.0028868 | 0.0 | 0.01 Other | | 1.171 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 348 Dangerous builds = 267 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1983131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983131 -197.82639 -197.82639 19.02446 -53.823118 2.9841569 107.91234 -197.82639 0 1983200 -197.82785 -197.82785 -5.9381415 -5.328175 -8.5604973 -3.9257522 -197.82785 0 1983300 -197.82797 -197.82797 -1.8711033 -1.9997876 -2.0571118 -1.5564106 -197.82797 0 1983400 -197.828 -197.828 0.93476462 2.3969834 -0.03662263 0.44393313 -197.828 0 1983500 -197.82801 -197.82801 -0.26428579 -0.3117145 -0.24849973 -0.23264315 -197.82801 0 1983600 -197.82801 -197.82801 -0.12003019 -0.10787519 -0.10625936 -0.14595602 -197.82801 0 1983700 -197.82801 -197.82801 -0.083788012 -0.14965978 -0.14322732 0.041523065 -197.82801 0 1983800 -197.82801 -197.82801 -0.084057521 -0.15824497 -0.15207228 0.05814469 -197.82801 0 1983900 -197.82801 -197.82801 0.075857855 0.033360214 0.033744303 0.16046905 -197.82801 0 1984000 -197.82801 -197.82801 0.082613278 0.043024132 0.041538767 0.16327693 -197.82801 0 1984100 -197.82801 -197.82801 0.066029174 0.03826187 0.042680244 0.11714541 -197.82801 0 1984200 -197.82801 -197.82801 -0.0094406556 -0.015880327 -0.016386786 0.0039451462 -197.82801 0 1984300 -197.82801 -197.82801 -0.0028047628 0.0038131694 -0.0010522969 -0.011175161 -197.82801 0 1984400 -197.82801 -197.82801 -0.01936792 -0.010262752 -0.0083797098 -0.039461298 -197.82801 0 1984500 -197.82801 -197.82801 -0.015100896 -0.0062411356 -0.0077470859 -0.031314466 -197.82801 0 1984600 -197.82801 -197.82801 -6.732607e-05 -3.1646763e-05 -0.00013720583 -3.3125615e-05 -197.82801 0 1984645 -197.82801 -197.82801 -0.0015857747 0.0016358242 -0.0038576591 -0.0025354891 -197.82801 0 Loop time of 31.8543 on 1 procs for 1514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.826394655 -197.828006921 -197.828006921 Force two-norm initial, final = 0.499081 2.24077e-05 Force max component initial, final = 0.440096 1.57341e-05 Final line search alpha, max atom move = 1 1.57341e-05 Iterations, force evaluations = 1514 3027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.557 | 28.557 | 28.557 | 0.0 | 89.65 Neigh | 1.5958 | 1.5958 | 1.5958 | 0.0 | 5.01 Comm | 0.51048 | 0.51048 | 0.51048 | 0.0 | 1.60 Output | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.00 Modify | 0.015315 | 0.015315 | 0.015315 | 0.0 | 0.05 Other | | 1.175 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 331 Dangerous builds = 257 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984645 -197.8609 -197.8609 -11.48035 3.0208636 25.832493 -63.294406 -197.8609 0 1984700 -197.86144 -197.86144 1.295185 1.0802177 0.34227376 2.4630636 -197.86144 0 1984800 -197.86146 -197.86146 -2.0451863 -1.8356834 -1.1000548 -3.1998206 -197.86146 0 1984900 -197.86147 -197.86147 -0.13215828 -0.47210658 0.067201789 0.0084299584 -197.86147 0 1985000 -197.86147 -197.86147 -0.28772419 0.26112485 -0.29969208 -0.82460534 -197.86147 0 1985100 -197.86147 -197.86147 -0.12009484 -0.056559711 -0.10576451 -0.1979603 -197.86147 0 1985200 -197.86147 -197.86147 -0.047265515 -0.02571424 -0.050509494 -0.065572809 -197.86147 0 1985300 -197.86147 -197.86147 -0.045152276 -0.044741324 -0.032053363 -0.058662139 -197.86147 0 1985400 -197.86147 -197.86147 0.0034254286 0.0032704628 0.013638628 -0.0066328045 -197.86147 0 1985500 -197.86147 -197.86147 0.00042759414 0.0033343055 -8.3270638e-05 -0.0019682524 -197.86147 0 1985600 -197.86147 -197.86147 -0.00015584583 -0.00010006409 -0.0010866461 0.0007191727 -197.86147 0 1985700 -197.86147 -197.86147 -1.1950691e-05 0.0028544834 -0.0026640688 -0.00022626664 -197.86147 0 1985800 -197.86147 -197.86147 0.0032828772 0.0009267907 0.00050585142 0.0084159893 -197.86147 0 1985853 -197.86147 -197.86147 -0.0019942655 0.00034056752 8.8490873e-05 -0.0064118549 -197.86147 0 Loop time of 25.1562 on 1 procs for 1208 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.860899169 -197.861469687 -197.861469687 Force two-norm initial, final = 0.28334 2.69153e-05 Force max component initial, final = 0.258181 2.61569e-05 Final line search alpha, max atom move = 1 2.61569e-05 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.461 | 22.461 | 22.461 | 0.0 | 89.29 Neigh | 1.2091 | 1.2091 | 1.2091 | 0.0 | 4.81 Comm | 0.42938 | 0.42938 | 0.42938 | 0.0 | 1.71 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.043307 | 0.043307 | 0.043307 | 0.0 | 0.17 Other | | 1.013 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 224 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1985853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985853 -197.81315 -197.81315 14.860432 -51.207099 5.3603329 90.428061 -197.81315 0 1985900 -197.81426 -197.81426 0.18461132 0.26295545 0.69821575 -0.40733724 -197.81426 0 1986000 -197.8143 -197.8143 0.15261366 0.45734704 1.3362124 -1.3357185 -197.8143 0 1986100 -197.81431 -197.81431 -0.085218446 -0.058320761 -0.11405027 -0.083284308 -197.81431 0 1986200 -197.81431 -197.81431 -0.13410111 -0.14624854 -0.16597747 -0.090077303 -197.81431 0 1986300 -197.81431 -197.81431 0.1633303 0.047257976 0.065233028 0.3774999 -197.81431 0 1986400 -197.81431 -197.81431 0.0953307 0.036212381 0.051364731 0.19841499 -197.81431 0 1986500 -197.81431 -197.81431 0.096071719 0.053765251 0.050557367 0.18389254 -197.81431 0 1986600 -197.81431 -197.81431 0.0064856067 0.014407791 0.013609219 -0.0085601892 -197.81431 0 1986700 -197.81431 -197.81431 -0.044773941 0.010737638 0.0054898683 -0.15054933 -197.81431 0 1986800 -197.81431 -197.81431 -0.021110672 -0.0086481975 -0.0098465404 -0.044837277 -197.81431 0 1986900 -197.81431 -197.81431 -0.014576523 -0.0063681698 -0.0071595187 -0.03020188 -197.81431 0 1987000 -197.81431 -197.81431 -0.0028073457 -0.00032733799 -0.0007763375 -0.0073183616 -197.81431 0 1987100 -197.81431 -197.81431 -0.0026543761 -0.0010183291 -0.00033592636 -0.0066088728 -197.81431 0 1987200 -197.81431 -197.81431 -0.002516085 -0.00079199452 -0.00077933044 -0.0059769301 -197.81431 0 1987300 -197.81431 -197.81431 -0.00055708231 -0.0021601194 0.0027750243 -0.0022861518 -197.81431 0 1987323 -197.81431 -197.81431 0.00044422254 0.00044608594 0.00044633249 0.00044024921 -197.81431 0 Loop time of 29.6753 on 1 procs for 1470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.813151639 -197.814309551 -197.814309551 Force two-norm initial, final = 0.430347 3.17797e-06 Force max component initial, final = 0.368815 1.82051e-06 Final line search alpha, max atom move = 1 1.82051e-06 Iterations, force evaluations = 1470 2938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.696 | 27.696 | 27.696 | 0.0 | 93.33 Neigh | 0.45001 | 0.45001 | 0.45001 | 0.0 | 1.52 Comm | 0.48688 | 0.48688 | 0.48688 | 0.0 | 1.64 Output | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.00 Modify | 0.00316 | 0.00316 | 0.00316 | 0.0 | 0.01 Other | | 1.039 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 1987323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1987323 -197.77433 -197.77433 13.636035 -41.312949 5.2977869 76.923268 -197.77433 0 1987400 -197.7751 -197.7751 1.4016461 1.5564412 1.2365739 1.4119231 -197.7751 0 1987500 -197.77513 -197.77513 -0.034420304 0.8792798 -0.61523623 -0.36730447 -197.77513 0 1987600 -197.77513 -197.77513 0.88753712 1.2307081 0.67939857 0.75250465 -197.77513 0 1987700 -197.77513 -197.77513 0.19314755 0.098552062 -0.053670898 0.53456148 -197.77513 0 1987800 -197.77513 -197.77513 -0.091356364 -0.041637105 -0.038252002 -0.19417998 -197.77513 0 1987900 -197.77513 -197.77513 -0.1111853 -0.035184794 -0.073027909 -0.22534318 -197.77513 0 1988000 -197.77513 -197.77513 -0.11196073 -0.065412612 -0.053060665 -0.2174089 -197.77513 0 1988100 -197.77513 -197.77513 0.026319271 0.066138064 0.056164077 -0.043344329 -197.77513 0 1988200 -197.77513 -197.77513 0.13856608 0.10536913 0.13345077 0.17687835 -197.77513 0 1988300 -197.77513 -197.77513 0.0067665877 0.0085308866 0.0085917255 0.003177151 -197.77513 0 1988400 -197.77513 -197.77513 0.019692243 0.041005416 0.036595878 -0.018524565 -197.77513 0 1988500 -197.77513 -197.77513 -0.023503074 -0.037193429 -0.036693629 0.0033778356 -197.77513 0 1988600 -197.77513 -197.77513 -0.018844126 -0.0024616688 -0.0088100333 -0.045260676 -197.77513 0 1988700 -197.77513 -197.77513 -0.0090184021 -0.0040959531 -0.0047182403 -0.018241013 -197.77513 0 1988800 -197.77513 -197.77513 0.0031977576 0.014328251 0.0018638283 -0.0065988062 -197.77513 0 1988900 -197.77513 -197.77513 0.003654943 0.0036142249 0.0042401641 0.0031104399 -197.77513 0 1988902 -197.77513 -197.77513 -0.0019728677 -0.0019025638 0.0011309074 -0.0051469465 -197.77513 0 Loop time of 32.1247 on 1 procs for 1579 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.774326967 -197.775134429 -197.775134429 Force two-norm initial, final = 0.361736 2.41591e-05 Force max component initial, final = 0.313786 2.09932e-05 Final line search alpha, max atom move = 1 2.09932e-05 Iterations, force evaluations = 1579 3157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.661 | 29.661 | 29.661 | 0.0 | 92.33 Neigh | 0.64532 | 0.64532 | 0.64532 | 0.0 | 2.01 Comm | 0.51947 | 0.51947 | 0.51947 | 0.0 | 1.62 Output | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.00 Modify | 0.031953 | 0.031953 | 0.031953 | 0.0 | 0.10 Other | | 1.266 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 142 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 : 1988902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988902 -197.74489 -197.74489 10.88279 -30.917581 4.66302 58.902932 -197.74489 0 1989000 -197.74534 -197.74534 -0.084770268 -0.31954965 -0.12137445 0.18661329 -197.74534 0 1989100 -197.74535 -197.74535 -0.82452137 -0.91155826 -0.46485784 -1.097148 -197.74535 0 1989200 -197.74535 -197.74535 0.084378393 0.12847571 0.15178889 -0.027129422 -197.74535 0 1989300 -197.74535 -197.74535 -0.038828323 -0.038488841 0.091123403 -0.16911953 -197.74535 0 1989400 -197.74535 -197.74535 0.071826596 0.15432126 0.10414598 -0.042987459 -197.74535 0 1989500 -197.74535 -197.74535 0.052404416 0.013259772 0.033501134 0.11045234 -197.74535 0 1989600 -197.74535 -197.74535 0.080686097 0.029424402 0.047738767 0.16489512 -197.74535 0 1989700 -197.74535 -197.74535 0.018999064 0.060545118 0.043751284 -0.047299209 -197.74535 0 1989800 -197.74535 -197.74535 0.032874271 0.073560183 0.073063841 -0.048001209 -197.74535 0 1989900 -197.74535 -197.74535 0.033036963 0.068881242 0.081963844 -0.051734198 -197.74535 0 1990000 -197.74535 -197.74535 0.0035107574 0.0042284197 0.0049186423 0.0013852103 -197.74535 0 1990100 -197.74535 -197.74535 0.0065459545 0.0070927557 0.0071717308 0.0053733769 -197.74535 0 1990200 -197.74535 -197.74535 1.5583523e-05 4.5488117e-05 4.8772551e-05 -4.7510097e-05 -197.74535 0 1990300 -197.74535 -197.74535 -1.0742451e-09 9.6447371e-10 -2.3743754e-09 -1.8128336e-09 -197.74535 0 1990393 -197.74535 -197.74535 6.9890349e-10 1.4269868e-09 6.5868646e-10 1.1037167e-11 -197.74535 0 Loop time of 30.306 on 1 procs for 1491 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.744886062 -197.745354725 -197.745354725 Force two-norm initial, final = 0.275792 1.15321e-11 Force max component initial, final = 0.240312 5.82329e-12 Final line search alpha, max atom move = 1 5.82329e-12 Iterations, force evaluations = 1491 2982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.148 | 28.148 | 28.148 | 0.0 | 92.88 Neigh | 0.54217 | 0.54217 | 0.54217 | 0.0 | 1.79 Comm | 0.50633 | 0.50633 | 0.50633 | 0.0 | 1.67 Output | 0.012809 | 0.012809 | 0.012809 | 0.0 | 0.04 Modify | 0.0032344 | 0.0032344 | 0.0032344 | 0.0 | 0.01 Other | | 1.094 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 118 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 : 1990393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990393 -197.72583 -197.72583 8.2228688 -17.508413 3.3244129 38.852606 -197.72583 0 1990400 -197.72596 -197.72596 -4.2328733 -7.7068261 -0.4761447 -4.515649 -197.72596 0 1990500 -197.72602 -197.72602 0.0067318085 0.67335782 0.45033966 -1.1035021 -197.72602 0 1990600 -197.72603 -197.72603 0.032962216 -0.023367995 0.13444204 -0.012187395 -197.72603 0 1990700 -197.72603 -197.72603 0.19106572 0.049808137 0.04864087 0.47474816 -197.72603 0 1990800 -197.72603 -197.72603 0.081598542 0.27816246 0.12656599 -0.15993283 -197.72603 0 1990900 -197.72603 -197.72603 0.052952669 0.1123193 0.12361802 -0.077079307 -197.72603 0 1991000 -197.72603 -197.72603 0.033626163 0.073683492 0.094975665 -0.067780667 -197.72603 0 1991100 -197.72603 -197.72603 -0.021996077 0.011229826 -0.041529664 -0.035688393 -197.72603 0 1991200 -197.72603 -197.72603 0.06108704 0.05857851 0.062546918 0.062135691 -197.72603 0 1991300 -197.72603 -197.72603 0.020312909 0.010254353 0.011204991 0.039479383 -197.72603 0 1991400 -197.72603 -197.72603 0.012030715 0.0034251156 0.0046063448 0.028060685 -197.72603 0 1991500 -197.72603 -197.72603 0.0018535549 0.035619171 -0.021602262 -0.0084562445 -197.72603 0 1991600 -197.72603 -197.72603 -0.0059481172 -0.00094804179 -0.00253788 -0.01435843 -197.72603 0 1991644 -197.72603 -197.72603 -0.0080316317 -0.0040234487 -0.0054562212 -0.014615225 -197.72603 0 Loop time of 25.2874 on 1 procs for 1251 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.725825591 -197.726028853 -197.726028853 Force two-norm initial, final = 0.176915 6.59346e-05 Force max component initial, final = 0.158529 5.96317e-05 Final line search alpha, max atom move = 1 5.96317e-05 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.225 | 23.225 | 23.225 | 0.0 | 91.85 Neigh | 0.51962 | 0.51962 | 0.51962 | 0.0 | 2.05 Comm | 0.46549 | 0.46549 | 0.46549 | 0.0 | 1.84 Output | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.00 Modify | 0.0026238 | 0.0026238 | 0.0026238 | 0.0 | 0.01 Other | | 1.074 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 1991644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991644 -197.7177 -197.7177 2.056594 -11.097828 0.98380277 16.283807 -197.7177 0 1991700 -197.71774 -197.71774 0.44171281 0.40016559 0.69834338 0.22662946 -197.71774 0 1991800 -197.71774 -197.71774 -0.23819252 0.061138761 -0.29412282 -0.48159349 -197.71774 0 1991900 -197.71774 -197.71774 -0.0075654265 -0.048870318 -0.053746854 0.079920893 -197.71774 0 1992000 -197.71774 -197.71774 -0.022271748 -0.051910332 -0.024018823 0.0091139089 -197.71774 0 1992100 -197.71774 -197.71774 -0.06854374 -0.052190751 -0.047057642 -0.10638283 -197.71774 0 1992200 -197.71774 -197.71774 -0.10739882 -0.043815781 -0.058668137 -0.21971253 -197.71774 0 1992300 -197.71774 -197.71774 -0.069384464 -0.045919614 -0.056477976 -0.1057558 -197.71774 0 1992400 -197.71774 -197.71774 -0.016491038 -0.0075437667 -0.0057893007 -0.036140047 -197.71774 0 1992500 -197.71774 -197.71774 -0.018331007 -0.0058230708 -0.006888591 -0.042281359 -197.71774 0 1992600 -197.71774 -197.71774 -0.012206564 -0.0045433615 -0.0060852462 -0.025991085 -197.71774 0 1992700 -197.71774 -197.71774 0.00041549141 0.0024302724 0.0022153492 -0.0033991474 -197.71774 0 1992800 -197.71774 -197.71774 -0.00051268945 -0.00058440771 -0.00039414253 -0.00055951811 -197.71774 0 1992900 -197.71774 -197.71774 0.0011564769 0.002453706 0.00097332394 4.2400645e-05 -197.71774 0 1993000 -197.71774 -197.71774 -0.00037956776 -0.0012263692 0.00091277108 -0.00082510519 -197.71774 0 1993057 -197.71774 -197.71774 -1.4444405e-06 1.6016275e-05 -2.0023173e-05 -3.2642419e-07 -197.71774 0 Loop time of 28.4127 on 1 procs for 1413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.71770386 -197.717744973 -197.717744973 Force two-norm initial, final = 0.0816047 8.26156e-07 Force max component initial, final = 0.0664477 1.94965e-07 Final line search alpha, max atom move = 0.5 9.74824e-08 Iterations, force evaluations = 1413 2825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.608 | 26.608 | 26.608 | 0.0 | 93.65 Neigh | 0.15948 | 0.15948 | 0.15948 | 0.0 | 0.56 Comm | 0.48716 | 0.48716 | 0.48716 | 0.0 | 1.71 Output | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.00 Modify | 0.0030613 | 0.0030613 | 0.0030613 | 0.0 | 0.01 Other | | 1.154 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 1993057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993057 -197.72073 -197.72073 -0.0909232 4.895587 -0.060670817 -5.1076857 -197.72073 0 1993100 -197.72074 -197.72074 0.13572586 -0.079575958 0.14953432 0.33721922 -197.72074 0 1993200 -197.72074 -197.72074 0.11284619 0.20757643 0.15174628 -0.020784129 -197.72074 0 1993300 -197.72074 -197.72074 0.11335923 0.20748606 0.21437796 -0.081786344 -197.72074 0 1993400 -197.72074 -197.72074 0.085221895 0.17067851 0.17571573 -0.090728553 -197.72074 0 1993500 -197.72074 -197.72074 0.076379035 0.02934183 0.040157398 0.15963788 -197.72074 0 1993600 -197.72074 -197.72074 0.074059306 0.036351119 0.04216704 0.14365976 -197.72074 0 1993700 -197.72074 -197.72074 0.076444351 0.041899223 0.043246005 0.14418782 -197.72074 0 1993800 -197.72074 -197.72074 0.024973806 0.0091974622 0.0090805579 0.056643399 -197.72074 0 1993900 -197.72074 -197.72074 0.0087636101 0.01058948 0.0052885072 0.010412843 -197.72074 0 1994000 -197.72074 -197.72074 -0.00024068092 -0.00051938167 -0.0005490105 0.0003463494 -197.72074 0 1994100 -197.72074 -197.72074 0.00082427989 0.00019556416 0.0013284906 0.00094878493 -197.72074 0 1994190 -197.72074 -197.72074 -1.4346284e-08 6.6469662e-07 -4.1761845e-07 -2.9011702e-07 -197.72074 0 Loop time of 22.4015 on 1 procs for 1133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.720732829 -197.720741835 -197.720741835 Force two-norm initial, final = 0.0295307 1.15189e-08 Force max component initial, final = 0.020843 2.71237e-09 Final line search alpha, max atom move = 0.5 1.35619e-09 Iterations, force evaluations = 1133 2265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.111 | 21.111 | 21.111 | 0.0 | 94.24 Neigh | 0.033249 | 0.033249 | 0.033249 | 0.0 | 0.15 Comm | 0.3662 | 0.3662 | 0.3662 | 0.0 | 1.63 Output | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.00 Modify | 0.0023777 | 0.0023777 | 0.0023777 | 0.0 | 0.01 Other | | 0.8885 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994190 -197.73478 -197.73478 -5.6802428 13.138215 -1.9177079 -28.261235 -197.73478 0 1994200 -197.73485 -197.73485 3.2446077 5.1772206 -3.1042004 7.660803 -197.73485 0 1994300 -197.73488 -197.73488 0.21649951 0.21054063 0.22672518 0.21223271 -197.73488 0 1994400 -197.73489 -197.73489 0.26776069 0.37703376 0.26224235 0.16400597 -197.73489 0 1994500 -197.73489 -197.73489 -0.086863022 -0.059006345 -0.029976424 -0.1716063 -197.73489 0 1994600 -197.73489 -197.73489 0.057632167 0.024852653 0.027518061 0.12052579 -197.73489 0 1994700 -197.73489 -197.73489 0.067177345 0.035993752 0.042384147 0.12315414 -197.73489 0 1994800 -197.73489 -197.73489 0.06162106 0.039141205 0.044064874 0.1016571 -197.73489 0 1994900 -197.73489 -197.73489 0.021945385 0.044838092 0.054547532 -0.033549468 -197.73489 0 1995000 -197.73489 -197.73489 0.016395235 0.00050064994 0.00033872509 0.048346329 -197.73489 0 1995100 -197.73489 -197.73489 0.014242941 -0.017693462 -0.012428141 0.072850425 -197.73489 0 1995200 -197.73489 -197.73489 0.012143161 0.01129523 0.03151125 -0.0063769959 -197.73489 0 1995300 -197.73489 -197.73489 0.0017896969 8.922738e-06 0.002842139 0.002518029 -197.73489 0 1995400 -197.73489 -197.73489 -4.7208928e-08 -1.5916078e-06 1.6230101e-06 -1.7302916e-07 -197.73489 0 1995500 -197.73489 -197.73489 -1.2676762e-08 5.0265802e-08 -8.547826e-08 -2.817828e-09 -197.73489 0 1995600 -197.73489 -197.73489 -3.3706224e-09 -4.9754651e-09 -3.1007672e-09 -2.035635e-09 -197.73489 0 1995650 -197.73489 -197.73489 2.5373957e-10 -8.5291245e-10 1.3415943e-09 2.7253684e-10 -197.73489 0 Loop time of 29.1066 on 1 procs for 1460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.734778643 -197.734887573 -197.734887573 Force two-norm initial, final = 0.129184 6.85214e-12 Force max component initial, final = 0.115326 5.47446e-12 Final line search alpha, max atom move = 1 5.47446e-12 Iterations, force evaluations = 1460 2920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.016 | 27.016 | 27.016 | 0.0 | 92.82 Neigh | 0.28835 | 0.28835 | 0.28835 | 0.0 | 0.99 Comm | 0.47372 | 0.47372 | 0.47372 | 0.0 | 1.63 Output | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.00 Modify | 0.015347 | 0.015347 | 0.015347 | 0.0 | 0.05 Other | | 1.312 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 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 : 1995650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995650 -197.75941 -197.75941 -8.7611021 24.072814 -2.7581152 -47.598005 -197.75941 0 1995700 -197.7597 -197.7597 -2.3929881 -3.6334166 -0.15408469 -3.391463 -197.7597 0 1995800 -197.75972 -197.75972 0.51477011 1.0912088 0.26651955 0.18658194 -197.75972 0 1995900 -197.75972 -197.75972 -0.1067435 -0.041445009 -0.19791223 -0.080873265 -197.75972 0 1996000 -197.75972 -197.75972 -0.076694981 -0.012429587 -0.013411178 -0.20424418 -197.75972 0 1996100 -197.75972 -197.75972 -0.016626503 0.0063609194 0.026251564 -0.082491992 -197.75972 0 1996200 -197.75972 -197.75972 0.012482416 0.024292319 0.027622538 -0.01446761 -197.75972 0 1996300 -197.75972 -197.75972 0.032089311 0.044618576 0.055312105 -0.0036627492 -197.75972 0 1996400 -197.75972 -197.75972 -0.038467024 -0.073025518 -0.085672165 0.043296612 -197.75972 0 1996500 -197.75972 -197.75972 -6.4545917e-06 4.6800934e-05 0.00084820091 -0.00091436562 -197.75972 0 1996587 -197.75972 -197.75972 -8.2790114e-05 0.0003241672 -0.00057510521 2.5676679e-06 -197.75972 0 Loop time of 19.115 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.759409694 -197.759724491 -197.759724491 Force two-norm initial, final = 0.22098 2.95482e-06 Force max component initial, final = 0.194222 2.34657e-06 Final line search alpha, max atom move = 1 2.34657e-06 Iterations, force evaluations = 937 1873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.444 | 17.444 | 17.444 | 0.0 | 91.26 Neigh | 0.5956 | 0.5956 | 0.5956 | 0.0 | 3.12 Comm | 0.32871 | 0.32871 | 0.32871 | 0.0 | 1.72 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.0020185 | 0.0020185 | 0.0020185 | 0.0 | 0.01 Other | | 0.7447 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 108 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 : 1996587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996587 -197.79385 -197.79385 -11.507982 35.373525 -4.2060629 -65.691408 -197.79385 0 1996600 -197.79431 -197.79431 -6.4696798 -5.8205167 -4.4051187 -9.1834039 -197.79431 0 1996700 -197.79444 -197.79444 0.39470559 -1.3089505 0.17385203 2.3192153 -197.79444 0 1996800 -197.79446 -197.79446 0.38001208 0.71770736 0.45934375 -0.037014889 -197.79446 0 1996900 -197.79446 -197.79446 -0.1233681 -0.21839552 -0.22876793 0.077059149 -197.79446 0 1997000 -197.79446 -197.79446 -0.11673365 -0.030634344 -0.052641431 -0.26692519 -197.79446 0 1997100 -197.79446 -197.79446 -0.11480558 -0.040185782 -0.064362554 -0.2398684 -197.79446 0 1997200 -197.79446 -197.79446 -0.11358586 -0.059841495 -0.058891694 -0.2220244 -197.79446 0 1997300 -197.79446 -197.79446 0.042232017 -0.017222754 0.065686092 0.078232715 -197.79446 0 1997400 -197.79446 -197.79446 -0.034044221 -0.026343067 -0.026947879 -0.048841715 -197.79446 0 1997500 -197.79446 -197.79446 0.014724241 0.0071179521 0.0079036093 0.029151161 -197.79446 0 1997527 -197.79446 -197.79446 0.0053737981 0.0072216172 0.0070568286 0.0018429486 -197.79446 0 Loop time of 19.9336 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.793849179 -197.794464197 -197.794464197 Force two-norm initial, final = 0.30908 4.52054e-05 Force max component initial, final = 0.268025 2.94561e-05 Final line search alpha, max atom move = 1 2.94561e-05 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.412 | 17.412 | 17.412 | 0.0 | 87.35 Neigh | 1.2362 | 1.2362 | 1.2362 | 0.0 | 6.20 Comm | 0.49921 | 0.49921 | 0.49921 | 0.0 | 2.50 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.00 Modify | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.01 Other | | 0.784 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 217 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997527 -197.83691 -197.83691 -12.489552 45.059247 -3.3014071 -79.226497 -197.83691 0 1997600 -197.8378 -197.8378 -3.1193532 2.7725592 -7.7842034 -4.3464153 -197.8378 0 1997700 -197.83784 -197.83784 0.096953409 -0.81958523 0.67891681 0.43152864 -197.83784 0 1997800 -197.83784 -197.83784 0.12372384 0.30927797 -0.082532157 0.1444257 -197.83784 0 1997900 -197.83785 -197.83785 -0.21451373 -0.044618185 0.25170952 -0.85063254 -197.83785 0 1998000 -197.83785 -197.83785 -0.37285053 -0.17279042 -0.18707511 -0.75868604 -197.83785 0 1998100 -197.83785 -197.83785 -0.15026178 -0.060640024 -0.073043897 -0.31710141 -197.83785 0 1998200 -197.83785 -197.83785 -0.12907396 -0.065647755 -0.070504049 -0.25107008 -197.83785 0 1998300 -197.83785 -197.83785 0.038866273 0.099161492 0.095681285 -0.078243957 -197.83785 0 1998400 -197.83785 -197.83785 0.047686372 0.11451659 0.10726982 -0.078727294 -197.83785 0 1998500 -197.83785 -197.83785 0.0080512292 0.048216218 0.04418462 -0.06824715 -197.83785 0 1998600 -197.83785 -197.83785 0.028041648 0.0023845109 0.0014427998 0.080297634 -197.83785 0 1998700 -197.83785 -197.83785 0.03904184 0.021785806 0.022481371 0.072858341 -197.83785 0 1998800 -197.83785 -197.83785 0.019694853 0.0088339255 0.0089535959 0.041297037 -197.83785 0 1998900 -197.83785 -197.83785 0.0038019401 -0.0058876825 0.0069425477 0.010350955 -197.83785 0 1999000 -197.83785 -197.83785 -0.00040428203 0.0021899406 -0.0012254638 -0.0021773229 -197.83785 0 1999100 -197.83785 -197.83785 -0.00082785138 -0.0037115127 0.00021730239 0.0010106562 -197.83785 0 1999200 -197.83785 -197.83785 0.0023292969 0.0044648656 0.0012195101 0.0013035151 -197.83785 0 1999300 -197.83785 -197.83785 -0.00035299897 -0.00028809055 -0.00043130096 -0.00033960539 -197.83785 0 1999331 -197.83785 -197.83785 -1.5783207e-05 -2.9886545e-05 -2.8937232e-05 1.1474156e-05 -197.83785 0 Loop time of 36.5036 on 1 procs for 1804 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.836909451 -197.837846236 -197.837846236 Force two-norm initial, final = 0.377312 2.65198e-07 Force max component initial, final = 0.323208 1.2188e-07 Final line search alpha, max atom move = 1 1.2188e-07 Iterations, force evaluations = 1804 3605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.388 | 33.388 | 33.388 | 0.0 | 91.46 Neigh | 0.95251 | 0.95251 | 0.95251 | 0.0 | 2.61 Comm | 0.53915 | 0.53915 | 0.53915 | 0.0 | 1.48 Output | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.00 Modify | 0.024197 | 0.024197 | 0.024197 | 0.0 | 0.07 Other | | 1.599 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 181 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1999331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999331 -197.88695 -197.88695 -15.946265 49.904977 -4.8019521 -92.94182 -197.88695 0 1999400 -197.88817 -197.88817 -2.335968 1.3778001 -6.8789567 -1.5067474 -197.88817 0 1999500 -197.88823 -197.88823 0.41272011 0.75539381 1.2686503 -0.78588379 -197.88823 0 1999600 -197.88824 -197.88824 -0.16523773 -0.23623672 -0.25913247 -0.00034401183 -197.88824 0 1999700 -197.88824 -197.88824 -0.1127478 -0.06900657 -0.072827336 -0.19640948 -197.88824 0 1999800 -197.88824 -197.88824 -0.078505284 -0.1435496 -0.13943334 0.047467093 -197.88824 0 1999900 -197.88824 -197.88824 -0.079312305 -0.1499623 -0.14543239 0.057457781 -197.88824 0 2000000 -197.88824 -197.88824 -0.062264641 -0.12450583 -0.12048248 0.058194383 -197.88824 0 2000100 -197.88824 -197.88824 0.039464547 0.050281178 0.049663446 0.018449017 -197.88824 0 2000200 -197.88824 -197.88824 0.012574465 0.025353158 0.02452952 -0.012159285 -197.88824 0 2000300 -197.88824 -197.88824 0.01674004 0.047470087 0.045452449 -0.042702417 -197.88824 0 2000400 -197.88824 -197.88824 -0.0075743252 -0.014089041 -0.013677179 0.0050432445 -197.88824 0 2000499 -197.88824 -197.88824 0.00017273101 0.0091272846 -0.005012899 -0.0035961926 -197.88824 0 Loop time of 24.0795 on 1 procs for 1168 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.886954846 -197.888239641 -197.888239641 Force two-norm initial, final = 0.436804 4.50493e-05 Force max component initial, final = 0.379105 3.72139e-05 Final line search alpha, max atom move = 1 3.72139e-05 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.607 | 21.607 | 21.607 | 0.0 | 89.73 Neigh | 1.0225 | 1.0225 | 1.0225 | 0.0 | 4.25 Comm | 0.29993 | 0.29993 | 0.29993 | 0.0 | 1.25 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.00 Modify | 0.022784 | 0.022784 | 0.022784 | 0.0 | 0.09 Other | | 1.126 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 181 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 : 2000499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000499 -197.94183 -197.94183 -17.345617 53.429737 -5.4470075 -100.01958 -197.94183 0 2000500 -197.94196 -197.94196 10.996887 15.225638 2.3536138 15.411409 -197.94196 0 2000600 -197.94331 -197.94331 -4.5365382 -10.710973 1.973673 -4.8723146 -197.94331 0 2000700 -197.94336 -197.94336 0.8116743 0.73281268 2.5555091 -0.85329889 -197.94336 0 2000800 -197.94337 -197.94337 -0.20074655 -0.033798245 -0.51311442 -0.055326974 -197.94337 0 2000900 -197.94337 -197.94337 0.25460836 0.068178883 0.32044797 0.37519822 -197.94337 0 2001000 -197.94337 -197.94337 -0.05591713 -0.11195085 -0.095927055 0.040126516 -197.94337 0 2001100 -197.94337 -197.94337 -0.049045464 -0.091515649 -0.10642008 0.05079934 -197.94337 0 2001200 -197.94337 -197.94337 -0.027346246 -0.068988983 -0.054920531 0.041870776 -197.94337 0 2001300 -197.94337 -197.94337 0.025358628 0.038491903 0.052869369 -0.015285386 -197.94337 0 2001400 -197.94337 -197.94337 0.025696851 0.055775418 0.042426588 -0.021111453 -197.94337 0 2001500 -197.94337 -197.94337 0.018477224 0.032625441 0.038678059 -0.015871828 -197.94337 0 2001600 -197.94337 -197.94337 0.0117962 0.014732157 0.017331774 0.0033246678 -197.94337 0 2001700 -197.94337 -197.94337 -0.0073303965 -0.015158001 -0.014938775 0.0081055867 -197.94337 0 2001800 -197.94337 -197.94337 -0.0012636886 -0.0007583806 -0.00078235832 -0.0022503269 -197.94337 0 2001900 -197.94337 -197.94337 2.7083009e-05 -0.0026093944 -0.00096052116 0.0036511646 -197.94337 0 2001902 -197.94337 -197.94337 -1.385315e-06 9.6363482e-06 1.1732096e-06 -1.4965503e-05 -197.94337 0 Loop time of 29.195 on 1 procs for 1403 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.941825736 -197.943371556 -197.943371556 Force two-norm initial, final = 0.469683 1.52302e-06 Force max component initial, final = 0.407905 3.46165e-07 Final line search alpha, max atom move = 0.5 1.73082e-07 Iterations, force evaluations = 1403 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.977 | 25.977 | 25.977 | 0.0 | 88.98 Neigh | 1.4108 | 1.4108 | 1.4108 | 0.0 | 4.83 Comm | 0.58016 | 0.58016 | 0.58016 | 0.0 | 1.99 Output | 0.012936 | 0.012936 | 0.012936 | 0.0 | 0.04 Modify | 0.015173 | 0.015173 | 0.015173 | 0.0 | 0.05 Other | | 1.199 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 244 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2001902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001902 -197.99875 -197.99875 -18.085177 52.563917 -5.122675 -101.69677 -197.99875 0 2002000 -198.0003 -198.0003 4.0150707 8.6618583 7.4410362 -4.0576825 -198.0003 0 2002100 -198.0004 -198.0004 -0.55469838 -4.098889 0.16617513 2.2686187 -198.0004 0 2002200 -198.00041 -198.00041 -0.019954648 0.30254132 -0.16819442 -0.19421085 -198.00041 0 2002300 -198.00041 -198.00041 -0.1635119 -0.26283745 -0.26380682 0.036108572 -198.00041 0 2002400 -198.00041 -198.00041 -0.092164309 -0.18328778 -0.17930714 0.086102003 -198.00041 0 2002500 -198.00041 -198.00041 -0.062929172 -0.13224594 -0.13136645 0.07482487 -198.00041 0 2002600 -198.00041 -198.00041 -0.062874207 -0.12139727 -0.11961159 0.052386239 -198.00041 0 2002700 -198.00041 -198.00041 -0.057235585 -0.10967734 -0.10814653 0.046117118 -198.00041 0 2002800 -198.00041 -198.00041 -0.033900658 -0.067747805 -0.06696682 0.03301265 -198.00041 0 2002900 -198.00041 -198.00041 -0.02533695 -0.053336524 -0.052609605 0.029935279 -198.00041 0 2003000 -198.00041 -198.00041 0.019090663 0.034122217 0.033763516 -0.010613744 -198.00041 0 2003100 -198.00041 -198.00041 0.067663793 0.020300501 0.041879743 0.14081114 -198.00041 0 2003200 -198.00041 -198.00041 0.081609488 0.051139094 0.030799494 0.16288988 -198.00041 0 2003300 -198.00041 -198.00041 0.076539223 0.031438649 0.051579382 0.14659964 -198.00041 0 2003400 -198.00041 -198.00041 0.030593353 0.065385683 0.042839472 -0.016445095 -198.00041 0 2003500 -198.00041 -198.00041 0.031391937 0.04633039 0.062471964 -0.014626542 -198.00041 0 2003600 -198.00041 -198.00041 0.02907868 0.059256593 0.048084319 -0.020104871 -198.00041 0 2003700 -198.00041 -198.00041 -0.45520147 -0.52189847 -0.64120284 -0.20250309 -198.00041 0 2003800 -198.00041 -198.00041 -0.030453467 -0.070747433 -0.069260846 0.048647879 -198.00041 0 2003900 -198.00041 -198.00041 -0.014671986 -0.042983802 -0.041753138 0.040720982 -198.00041 0 2004000 -198.00041 -198.00041 0.083715815 0.020626357 0.056303377 0.17421771 -198.00041 0 2004100 -198.00041 -198.00041 -0.019590929 -0.058017276 -0.052964689 0.052209179 -198.00041 0 2004200 -198.00041 -198.00041 -0.018479916 -0.030857014 -0.051244644 0.02666191 -198.00041 0 2004300 -198.00041 -198.00041 -0.029632049 -0.016528309 -0.015048712 -0.057319125 -198.00041 0 2004400 -198.00041 -198.00041 -0.034079063 -0.195303 0.074756731 0.018309078 -198.00041 0 2004477 -198.00041 -198.00041 -0.00068330797 0.001420586 -0.0029664638 -0.00050404613 -198.00041 0 Loop time of 52.0643 on 1 procs for 2575 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.998748793 -198.00041266 -198.00041266 Force two-norm initial, final = 0.474294 2.27485e-05 Force max component initial, final = 0.414684 1.20953e-05 Final line search alpha, max atom move = 1 1.20953e-05 Iterations, force evaluations = 2575 5149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.039 | 48.039 | 48.039 | 0.0 | 92.27 Neigh | 1.2892 | 1.2892 | 1.2892 | 0.0 | 2.48 Comm | 0.8074 | 0.8074 | 0.8074 | 0.0 | 1.55 Output | 0.0012038 | 0.0012038 | 0.0012038 | 0.0 | 0.00 Modify | 0.029927 | 0.029927 | 0.029927 | 0.0 | 0.06 Other | | 1.898 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 234 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2004477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004477 -198.05437 -198.05437 -17.486479 49.795138 -2.1263965 -100.12818 -198.05437 0 2004500 -198.05577 -198.05577 -5.3381185 -13.335827 -9.7564447 7.077916 -198.05577 0 2004600 -198.05593 -198.05593 -2.5152622 -2.5953131 -5.3779395 0.42746613 -198.05593 0 2004700 -198.05596 -198.05596 0.019298788 1.6068842 -1.4325935 -0.11639435 -198.05596 0 2004800 -198.05596 -198.05596 -0.34407296 -0.33392332 0.38775805 -1.0860536 -198.05596 0 2004900 -198.05596 -198.05596 0.10375768 0.17406653 0.16219129 -0.024984791 -198.05596 0 2005000 -198.05596 -198.05596 0.12532409 0.23002034 0.24134211 -0.095390183 -198.05596 0 2005100 -198.05596 -198.05596 0.081681487 0.16368931 0.15407864 -0.072723489 -198.05596 0 2005200 -198.05596 -198.05596 0.062758179 0.089648434 0.086167741 0.012458362 -198.05596 0 2005300 -198.05596 -198.05596 -0.10579181 -0.068575033 -0.086417455 -0.16238293 -198.05596 0 2005400 -198.05596 -198.05596 0.061210386 0.11652039 0.11094184 -0.043831078 -198.05596 0 2005500 -198.05596 -198.05596 0.06478637 0.12327956 0.12863299 -0.057553446 -198.05596 0 2005600 -198.05596 -198.05596 -0.046807452 -0.066727112 -0.066249792 -0.0074454516 -198.05596 0 2005700 -198.05596 -198.05596 0.21168101 0.23605171 0.24522307 0.15376825 -198.05596 0 2005800 -198.05596 -198.05596 -0.020555208 -0.0043093186 -0.004353921 -0.053002385 -198.05596 0 2005900 -198.05596 -198.05596 0.00037509028 -0.002388638 0.0020829657 0.0014309432 -198.05596 0 2006000 -198.05596 -198.05596 -0.00029612518 -0.0001702817 0.0026068555 -0.0033249494 -198.05596 0 2006100 -198.05596 -198.05596 -0.00010727176 -0.00028954681 -0.00020979098 0.00017752251 -198.05596 0 2006200 -198.05596 -198.05596 1.9295856e-06 3.3498964e-06 8.2970951e-07 1.6091508e-06 -198.05596 0 2006300 -198.05596 -198.05596 2.6229876e-08 1.9994767e-08 2.6617185e-08 3.2077677e-08 -198.05596 0 2006400 -198.05596 -198.05596 4.1463663e-09 -2.8798093e-10 9.1332947e-09 3.5937852e-09 -198.05596 0 2006416 -198.05596 -198.05596 -1.7955674e-09 -5.5939293e-10 -4.019139e-09 -8.0817026e-10 -198.05596 0 Loop time of 39.2325 on 1 procs for 1939 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.054365773 -198.055961388 -198.055961388 Force two-norm initial, final = 0.462778 1.71789e-11 Force max component initial, final = 0.408214 1.63843e-11 Final line search alpha, max atom move = 1 1.63843e-11 Iterations, force evaluations = 1939 3878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.112 | 36.112 | 36.112 | 0.0 | 92.05 Neigh | 0.78135 | 0.78135 | 0.78135 | 0.0 | 1.99 Comm | 0.74726 | 0.74726 | 0.74726 | 0.0 | 1.90 Output | 0.00089359 | 0.00089359 | 0.00089359 | 0.0 | 0.00 Modify | 0.0038464 | 0.0038464 | 0.0038464 | 0.0 | 0.01 Other | | 1.588 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 184 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2006416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006416 -198.10483 -198.10483 -15.935773 42.885243 -0.89738862 -89.795174 -198.10483 0 2006500 -198.1061 -198.1061 -2.5107039 1.632406 -7.6287574 -1.5357601 -198.1061 0 2006600 -198.10613 -198.10613 -0.14283103 -1.1629441 0.69145548 0.042995484 -198.10613 0 2006700 -198.10614 -198.10614 -0.7591101 -1.3103796 -0.82277738 -0.14417331 -198.10614 0 2006800 -198.10614 -198.10614 0.092051092 -0.039125076 0.00064416606 0.31463419 -198.10614 0 2006900 -198.10614 -198.10614 0.26236875 0.10094277 0.088235273 0.59792821 -198.10614 0 2007000 -198.10614 -198.10614 -0.16912979 -0.067313895 -0.055056562 -0.38501892 -198.10614 0 2007100 -198.10614 -198.10614 0.045330353 0.19352262 0.034749031 -0.092280594 -198.10614 0 2007200 -198.10614 -198.10614 0.090103296 0.023460953 0.055337042 0.19151189 -198.10614 0 2007300 -198.10614 -198.10614 0.14155003 0.069616718 0.066513065 0.28852029 -198.10614 0 2007400 -198.10614 -198.10614 0.12598301 0.068831236 0.05688069 0.25223711 -198.10614 0 2007500 -198.10614 -198.10614 0.11871366 0.038521022 0.27303751 0.044582456 -198.10614 0 2007600 -198.10614 -198.10614 -0.035157788 -0.052012625 -0.059289953 0.0058292128 -198.10614 0 2007700 -198.10614 -198.10614 -0.05777757 -0.14439767 -0.09100065 0.062065612 -198.10614 0 2007800 -198.10614 -198.10614 0.0015307628 -0.024770621 0.020023798 0.0093391114 -198.10614 0 2007900 -198.10614 -198.10614 -0.00086801923 -0.0067291184 -0.0033479156 0.0074729763 -198.10614 0 2008000 -198.10614 -198.10614 -1.9012453e-05 -0.00038169409 -0.00060596083 0.00093061757 -198.10614 0 2008100 -198.10614 -198.10614 0.00011602169 -0.00011823951 5.5427378e-05 0.00041087721 -198.10614 0 2008200 -198.10614 -198.10614 2.9040168e-05 4.3386037e-05 1.9840262e-05 2.3894206e-05 -198.10614 0 2008300 -198.10614 -198.10614 3.7697212e-06 5.2531111e-06 2.7655571e-06 3.2904953e-06 -198.10614 0 2008400 -198.10614 -198.10614 5.8044614e-08 -1.2951532e-07 1.6093448e-07 1.4271468e-07 -198.10614 0 2008500 -198.10614 -198.10614 1.3004692e-07 1.2600805e-07 1.1573719e-07 1.4839551e-07 -198.10614 0 2008600 -198.10614 -198.10614 -2.372849e-08 -4.5103191e-08 -4.1478157e-08 1.5395877e-08 -198.10614 0 2008700 -198.10614 -198.10614 9.6636183e-10 3.6157745e-09 6.0963988e-10 -1.3263289e-09 -198.10614 0 2008716 -198.10614 -198.10614 1.2781477e-09 4.7396728e-09 4.6363476e-10 -1.3688644e-09 -198.10614 0 Loop time of 46.1217 on 1 procs for 2300 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.10482625 -198.10613952 -198.10613952 Force two-norm initial, final = 0.411869 2.05364e-11 Force max component initial, final = 0.366024 1.93115e-11 Final line search alpha, max atom move = 1 1.93115e-11 Iterations, force evaluations = 2300 4598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.967 | 42.967 | 42.967 | 0.0 | 93.16 Neigh | 0.7819 | 0.7819 | 0.7819 | 0.0 | 1.70 Comm | 0.72468 | 0.72468 | 0.72468 | 0.0 | 1.57 Output | 0.0093052 | 0.0093052 | 0.0093052 | 0.0 | 0.02 Modify | 0.0048668 | 0.0048668 | 0.0048668 | 0.0 | 0.01 Other | | 1.634 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 162 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 : 2008716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008716 -198.14613 -198.14613 -14.440155 30.634923 1.69898 -75.654368 -198.14613 0 2008800 -198.14697 -198.14697 -1.8225395 -4.8912953 -1.5699755 0.99365238 -198.14697 0 2008900 -198.14702 -198.14702 0.7865613 2.9100691 -0.77289541 0.22251017 -198.14702 0 2009000 -198.14703 -198.14703 -0.28048265 -0.44319611 -0.3868282 -0.011423642 -198.14703 0 2009100 -198.14703 -198.14703 0.29912505 0.60560115 -0.45287619 0.7446502 -198.14703 0 2009200 -198.14703 -198.14703 0.0094624954 0.039011096 -0.044313694 0.033690084 -198.14703 0 2009300 -198.14703 -198.14703 0.057541997 0.31978262 0.038026521 -0.18518314 -198.14703 0 2009400 -198.14703 -198.14703 -0.091185272 -0.0051360197 -0.27085456 0.0024347652 -198.14703 0 2009500 -198.14703 -198.14703 0.017569651 0.033234686 -0.0017911041 0.021265372 -198.14703 0 2009562 -198.14703 -198.14703 -0.00042343502 -0.00094776555 -0.00036453385 4.1994341e-05 -198.14703 0 Loop time of 17.9224 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.14613155 -198.147034654 -198.147034654 Force two-norm initial, final = 0.337836 4.32361e-06 Force max component initial, final = 0.308336 3.86142e-06 Final line search alpha, max atom move = 1 3.86142e-06 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.842 | 15.842 | 15.842 | 0.0 | 88.39 Neigh | 1.025 | 1.025 | 1.025 | 0.0 | 5.72 Comm | 0.35964 | 0.35964 | 0.35964 | 0.0 | 2.01 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.001848 | 0.001848 | 0.001848 | 0.0 | 0.01 Other | | 0.6938 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 201 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2009562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2009562 -198.17479 -198.17479 -8.8617636 16.412673 4.9315805 -47.929544 -198.17479 0 2009600 -198.17516 -198.17516 -1.2103643 -0.97418791 -3.0682274 0.41132228 -198.17516 0 2009700 -198.1752 -198.1752 -0.22159472 -0.41240208 0.0077752674 -0.26015734 -198.1752 0 2009800 -198.1752 -198.1752 0.2854494 0.092302655 0.12999467 0.63405088 -198.1752 0 2009900 -198.1752 -198.1752 0.44246801 0.21621715 0.16525242 0.94593445 -198.1752 0 2010000 -198.1752 -198.1752 0.034595915 0.029956837 0.0097680082 0.064062898 -198.1752 0 2010100 -198.1752 -198.1752 -0.0065018806 -0.00095725452 -0.010932759 -0.0076156284 -198.1752 0 2010200 -198.1752 -198.1752 0.013975203 0.0058550767 0.01406363 0.022006901 -198.1752 0 2010300 -198.1752 -198.1752 0.010183926 0.012405912 0.011656779 0.006489088 -198.1752 0 2010400 -198.1752 -198.1752 -2.2074107e-07 4.2443698e-05 -4.6429213e-05 3.3232909e-06 -198.1752 0 2010472 -198.1752 -198.1752 -2.3563857e-05 -1.0995556e-05 -2.0520452e-05 -3.9175564e-05 -198.1752 0 Loop time of 18.4365 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174785628 -198.175203322 -198.175203322 Force two-norm initial, final = 0.211362 1.87388e-07 Force max component initial, final = 0.195329 1.59672e-07 Final line search alpha, max atom move = 1 1.59672e-07 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.969 | 16.969 | 16.969 | 0.0 | 92.04 Neigh | 0.51504 | 0.51504 | 0.51504 | 0.0 | 2.79 Comm | 0.20791 | 0.20791 | 0.20791 | 0.0 | 1.13 Output | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.00 Modify | 0.01412 | 0.01412 | 0.01412 | 0.0 | 0.08 Other | | 0.7299 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 2010472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010472 -198.18813 -198.18813 -3.7177186 0.54064585 9.9518575 -21.645659 -198.18813 0 2010500 -198.1882 -198.1882 -0.96315911 1.257484 -0.83040474 -3.3165566 -198.1882 0 2010600 -198.18822 -198.18822 -0.051985738 0.34678532 0.70096604 -1.2037086 -198.18822 0 2010700 -198.18822 -198.18822 0.39151316 0.63865301 0.5841144 -0.048227918 -198.18822 0 2010800 -198.18822 -198.18822 0.19093324 0.31399212 0.33959241 -0.080784794 -198.18822 0 2010900 -198.18822 -198.18822 -0.31065764 -0.19755224 -0.40144784 -0.33297285 -198.18822 0 2011000 -198.18822 -198.18822 0.0091601859 0.00013262422 -0.0036541436 0.031002077 -198.18822 0 2011100 -198.18822 -198.18822 -0.027280605 -0.026931499 -0.034835032 -0.020075282 -198.18822 0 2011200 -198.18822 -198.18822 0.0013648209 0.025616681 -0.0017829511 -0.019739267 -198.18822 0 2011300 -198.18822 -198.18822 -3.1917486e-05 -8.1147193e-05 -5.5326203e-06 -9.0726465e-06 -198.18822 0 2011400 -198.18822 -198.18822 -1.0478879e-06 -8.5446257e-07 -8.359261e-07 -1.4532751e-06 -198.18822 0 2011403 -198.18822 -198.18822 5.320591e-08 -2.6626839e-07 3.2662421e-07 9.9261916e-08 -198.18822 0 Loop time of 18.9699 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.188126628 -198.188221504 -198.188221504 Force two-norm initial, final = 0.0990846 5.80323e-09 Force max component initial, final = 0.0882055 1.33088e-09 Final line search alpha, max atom move = 1 1.33088e-09 Iterations, force evaluations = 931 1861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.23 | 17.23 | 17.23 | 0.0 | 90.83 Neigh | 0.56294 | 0.56294 | 0.56294 | 0.0 | 2.97 Comm | 0.30163 | 0.30163 | 0.30163 | 0.0 | 1.59 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.0020015 | 0.0020015 | 0.0020015 | 0.0 | 0.01 Other | | 0.8732 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 132 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 : 2011403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011403 -198.18543 -198.18543 0.36294293 -16.532859 14.034085 3.5876028 -198.18543 0 2011500 -198.18545 -198.18545 -0.18131918 -0.36320678 -0.30994897 0.12919821 -198.18545 0 2011600 -198.18545 -198.18545 -0.078435636 -0.24278636 -0.24961057 0.25709002 -198.18545 0 2011700 -198.18545 -198.18545 -0.013090002 -0.046365333 -0.0033356227 0.010430949 -198.18545 0 2011800 -198.18545 -198.18545 0.045020099 0.0076699148 0.054341572 0.07304881 -198.18545 0 2011900 -198.18545 -198.18545 -0.00041400681 -0.0024993998 0.0015315312 -0.00027415177 -198.18545 0 2012000 -198.18545 -198.18545 -2.4213834e-05 -0.00022912303 -0.00026418563 0.00042066716 -198.18545 0 2012100 -198.18545 -198.18545 -4.3838327e-08 -3.4165251e-08 -1.7417964e-07 7.682991e-08 -198.18545 0 2012200 -198.18545 -198.18545 1.9227353e-09 1.0241804e-08 -4.515743e-08 4.0683832e-08 -198.18545 0 2012300 -198.18545 -198.18545 -2.8714797e-10 -2.0283313e-10 1.928184e-10 -8.5142917e-10 -198.18545 0 2012391 -198.18545 -198.18545 -4.9812029e-10 -1.7990493e-09 8.8753731e-10 -5.8284888e-10 -198.18545 0 Loop time of 19.5264 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.185427305 -198.185446402 -198.185446402 Force two-norm initial, final = 0.0898849 9.82828e-12 Force max component initial, final = 0.0673687 7.33162e-12 Final line search alpha, max atom move = 1 7.33162e-12 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.274 | 18.274 | 18.274 | 0.0 | 93.58 Neigh | 0.10732 | 0.10732 | 0.10732 | 0.0 | 0.55 Comm | 0.26689 | 0.26689 | 0.26689 | 0.0 | 1.37 Output | 0.00041556 | 0.00041556 | 0.00041556 | 0.0 | 0.00 Modify | 0.014356 | 0.014356 | 0.014356 | 0.0 | 0.07 Other | | 0.8639 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 2012391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012391 -198.16758 -198.16758 7.5986515 -30.825253 17.959769 35.661438 -198.16758 0 2012400 -198.16771 -198.16771 3.0680107 1.2911793 4.3485043 3.5643485 -198.16771 0 2012500 -198.16778 -198.16778 1.0020856 2.0557273 1.6766946 -0.72616494 -198.16778 0 2012600 -198.16778 -198.16778 0.49045819 0.3062832 0.69417707 0.47091431 -198.16778 0 2012700 -198.16779 -198.16779 -0.54527706 -0.82349973 -0.39540747 -0.41692398 -198.16779 0 2012800 -198.16779 -198.16779 0.47126877 0.22433848 0.54366505 0.64580277 -198.16779 0 2012900 -198.16779 -198.16779 0.13724909 0.066165138 0.061786235 0.2837959 -198.16779 0 2013000 -198.16779 -198.16779 0.20643842 0.095324611 0.088460154 0.4355305 -198.16779 0 2013100 -198.16779 -198.16779 -0.031584754 -0.054405136 -0.056973839 0.016624714 -198.16779 0 2013200 -198.16779 -198.16779 0.060245317 0.1085926 0.1322159 -0.060072549 -198.16779 0 2013300 -198.16779 -198.16779 0.093165458 0.17255394 0.16043698 -0.053494546 -198.16779 0 2013400 -198.16779 -198.16779 0.060381142 0.12432775 0.12602917 -0.069213499 -198.16779 0 2013500 -198.16779 -198.16779 -0.0040619433 -0.016026444 -0.00024038512 0.0040809994 -198.16779 0 2013600 -198.16779 -198.16779 -0.0033996618 -0.00018115443 0.00017558185 -0.010193413 -198.16779 0 2013700 -198.16779 -198.16779 -0.012187917 0.014615542 -0.060787225 0.0096079328 -198.16779 0 2013800 -198.16779 -198.16779 0.0063352929 0.0069044633 0.002051874 0.010049542 -198.16779 0 2013851 -198.16779 -198.16779 0.0033448705 0.0030908943 0.0034372486 0.0035064687 -198.16779 0 Loop time of 29.4203 on 1 procs for 1460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.167580229 -198.167788494 -198.167788494 Force two-norm initial, final = 0.207277 2.38184e-05 Force max component initial, final = 0.145315 1.42867e-05 Final line search alpha, max atom move = 1 1.42867e-05 Iterations, force evaluations = 1460 2920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.339 | 27.339 | 27.339 | 0.0 | 92.93 Neigh | 0.46942 | 0.46942 | 0.46942 | 0.0 | 1.60 Comm | 0.4656 | 0.4656 | 0.4656 | 0.0 | 1.58 Output | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.00 Modify | 0.019425 | 0.019425 | 0.019425 | 0.0 | 0.07 Other | | 1.126 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 124 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 : 2013851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013851 -198.13734 -198.13734 8.4403012 -46.766966 20.269012 51.818858 -198.13734 0 2013900 -198.13779 -198.13779 2.2228013 0.3301322 2.5126415 3.8256303 -198.13779 0 2014000 -198.13784 -198.13784 -0.54608701 -0.6479635 -1.6819358 0.69163825 -198.13784 0 2014100 -198.13784 -198.13784 -0.44433136 -0.69711925 -0.48349889 -0.15237595 -198.13784 0 2014200 -198.13784 -198.13784 -0.15140185 -0.26142223 -0.27848834 0.085705031 -198.13784 0 2014300 -198.13784 -198.13784 0.058052058 0.11360626 0.11105402 -0.050504111 -198.13784 0 2014400 -198.13784 -198.13784 0.080392829 0.16215524 0.16146616 -0.082442913 -198.13784 0 2014500 -198.13784 -198.13784 0.061750753 0.12499734 0.12178223 -0.061527314 -198.13784 0 2014600 -198.13784 -198.13784 -0.017977944 -0.021859663 -0.034029585 0.0019554158 -198.13784 0 2014700 -198.13784 -198.13784 -0.0099212882 -0.0057824819 -0.0064756118 -0.017505771 -198.13784 0 2014800 -198.13784 -198.13784 0.021388577 0.023370585 0.018007408 0.022787739 -198.13784 0 2014900 -198.13784 -198.13784 -0.0053874345 -0.017567971 -0.007634209 0.0090398767 -198.13784 0 2015000 -198.13784 -198.13784 0.0011203466 -0.0041723723 0.0012621926 0.0062712197 -198.13784 0 2015100 -198.13784 -198.13784 -0.0017117495 -0.0011085882 -0.012613435 0.0085867747 -198.13784 0 2015174 -198.13784 -198.13784 0.0021771802 0.0024153648 -0.0055330957 0.0096492714 -198.13784 0 Loop time of 26.875 on 1 procs for 1323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.137341841 -198.137842508 -198.137842508 Force two-norm initial, final = 0.299445 5.40221e-05 Force max component initial, final = 0.21115 3.93136e-05 Final line search alpha, max atom move = 1 3.93136e-05 Iterations, force evaluations = 1323 2646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.528 | 24.528 | 24.528 | 0.0 | 91.27 Neigh | 0.66879 | 0.66879 | 0.66879 | 0.0 | 2.49 Comm | 0.52187 | 0.52187 | 0.52187 | 0.0 | 1.94 Output | 0.012839 | 0.012839 | 0.012839 | 0.0 | 0.05 Modify | 0.027276 | 0.027276 | 0.027276 | 0.0 | 0.10 Other | | 1.116 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 136 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 : 2015174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015174 -198.09838 -198.09838 12.184779 -55.515759 21.058461 71.011635 -198.09838 0 2015200 -198.09907 -198.09907 -2.9682 -1.0869579 -3.6250173 -4.1926249 -198.09907 0 2015300 -198.09917 -198.09917 0.799918 3.4512022 0.63438064 -1.6858288 -198.09917 0 2015400 -198.0992 -198.0992 0.12576123 1.0859164 0.32411022 -1.0327429 -198.0992 0 2015500 -198.0992 -198.0992 0.11400075 0.0046454514 0.037654417 0.29970238 -198.0992 0 2015600 -198.0992 -198.0992 -0.13747662 -0.044953882 -0.054897474 -0.31257849 -198.0992 0 2015700 -198.0992 -198.0992 -0.15220322 -0.083385054 -0.08381119 -0.2894134 -198.0992 0 2015800 -198.0992 -198.0992 -0.10511733 -0.066581977 -0.069828807 -0.1789412 -198.0992 0 2015900 -198.0992 -198.0992 0.012955714 0.055265828 0.044332827 -0.060731512 -198.0992 0 2016000 -198.0992 -198.0992 0.0041081368 -0.006941327 -0.021679246 0.040944984 -198.0992 0 2016100 -198.0992 -198.0992 0.030697878 0.02493267 0.050212093 0.01694887 -198.0992 0 2016200 -198.0992 -198.0992 0.00032337282 0.00059162984 4.7303283e-05 0.00033118534 -198.0992 0 2016277 -198.0992 -198.0992 4.5390125e-05 5.1958969e-05 4.439237e-05 3.9819036e-05 -198.0992 0 Loop time of 22.7478 on 1 procs for 1103 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.098375378 -198.099202997 -198.099202997 Force two-norm initial, final = 0.381526 1.17444e-06 Force max component initial, final = 0.289382 2.65352e-07 Final line search alpha, max atom move = 1 2.65352e-07 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.591 | 20.591 | 20.591 | 0.0 | 90.52 Neigh | 0.87214 | 0.87214 | 0.87214 | 0.0 | 3.83 Comm | 0.38808 | 0.38808 | 0.38808 | 0.0 | 1.71 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.00 Modify | 0.026681 | 0.026681 | 0.026681 | 0.0 | 0.12 Other | | 0.8697 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 175 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 : 2016277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016277 -198.05475 -198.05475 13.360603 -60.848133 21.41876 79.511183 -198.05475 0 2016300 -198.05566 -198.05566 1.9854332 2.014538 1.1525643 2.7891974 -198.05566 0 2016400 -198.05575 -198.05575 -0.11475519 0.20007712 -0.39913497 -0.1452077 -198.05575 0 2016500 -198.05577 -198.05577 0.39902313 0.25669019 0.34736245 0.59301676 -198.05577 0 2016600 -198.05577 -198.05577 0.52848029 0.063548563 0.45130498 1.0705873 -198.05577 0 2016700 -198.05577 -198.05577 -0.067168793 0.051901753 -0.11740975 -0.13599838 -198.05577 0 2016800 -198.05577 -198.05577 0.06996657 0.1151598 0.13615 -0.04141009 -198.05577 0 2016900 -198.05577 -198.05577 0.031683314 0.071578703 0.064348677 -0.040877439 -198.05577 0 2017000 -198.05577 -198.05577 0.00019265405 0.0011527602 -0.002741896 0.0021670979 -198.05577 0 2017100 -198.05577 -198.05577 -0.0046192407 -0.010412315 -0.003388034 -5.7373337e-05 -198.05577 0 2017200 -198.05577 -198.05577 0.012044723 -0.00023491692 0.032950881 0.0034182064 -198.05577 0 2017300 -198.05577 -198.05577 -0.0003183562 -0.00061854579 -0.00032437268 -1.2150118e-05 -198.05577 0 2017334 -198.05577 -198.05577 3.7699776e-08 -5.3672814e-07 2.7483226e-07 3.7499521e-07 -198.05577 0 Loop time of 21.7262 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.054750859 -198.055772108 -198.055772108 Force two-norm initial, final = 0.422261 6.67852e-08 Force max component initial, final = 0.324056 1.47007e-08 Final line search alpha, max atom move = 0.5 7.35033e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.643 | 19.643 | 19.643 | 0.0 | 90.41 Neigh | 0.86709 | 0.86709 | 0.86709 | 0.0 | 3.99 Comm | 0.42683 | 0.42683 | 0.42683 | 0.0 | 1.96 Output | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.00 Modify | 0.018572 | 0.018572 | 0.018572 | 0.0 | 0.09 Other | | 0.7705 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 158 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2017334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017334 -198.01026 -198.01026 15.287878 -59.201279 21.147319 83.917593 -198.01026 0 2017400 -198.01127 -198.01127 3.8808692 9.6896014 0.24420672 1.7087995 -198.01127 0 2017500 -198.01131 -198.01131 0.32834092 -1.4557326 -0.51152874 2.9522841 -198.01131 0 2017600 -198.01134 -198.01134 -0.40223275 0.011980048 -0.31443959 -0.90423871 -198.01134 0 2017700 -198.01134 -198.01134 -0.046945103 -0.033494228 -0.27098585 0.16364477 -198.01134 0 2017800 -198.01134 -198.01134 0.094056464 0.13647841 0.11707225 0.028618735 -198.01134 0 2017900 -198.01134 -198.01134 0.11372863 0.18112983 0.2082873 -0.048231248 -198.01134 0 2018000 -198.01134 -198.01134 0.066840159 0.1401771 0.1131775 -0.052834117 -198.01134 0 2018100 -198.01134 -198.01134 0.16739259 0.1612947 0.24620032 0.094682757 -198.01134 0 2018200 -198.01134 -198.01134 -0.004301019 0.029380042 -0.0030498517 -0.039233248 -198.01134 0 2018300 -198.01134 -198.01134 0.094186144 0.083742385 0.057919162 0.14089688 -198.01134 0 2018400 -198.01134 -198.01134 0.0037519944 0.0056285945 0.0019676404 0.0036597485 -198.01134 0 2018500 -198.01134 -198.01134 0.017132548 0.022645559 0.013639055 0.01511303 -198.01134 0 2018600 -198.01134 -198.01134 3.6573244e-06 0.00050976917 -0.00024842186 -0.00025037534 -198.01134 0 2018700 -198.01134 -198.01134 1.8792165e-05 2.3532361e-05 1.6107946e-05 1.6736187e-05 -198.01134 0 2018800 -198.01134 -198.01134 -3.5673139e-07 -3.5984102e-07 -3.1989253e-07 -3.9046064e-07 -198.01134 0 2018806 -198.01134 -198.01134 -2.5679717e-07 -3.7902834e-07 -1.9091915e-07 -2.0044401e-07 -198.01134 0 Loop time of 30.6574 on 1 procs for 1472 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.010259873 -198.011344094 -198.011344094 Force two-norm initial, final = 0.432532 2.26066e-09 Force max component initial, final = 0.342058 1.54569e-09 Final line search alpha, max atom move = 1 1.54569e-09 Iterations, force evaluations = 1472 2942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.338 | 27.338 | 27.338 | 0.0 | 89.17 Neigh | 1.5209 | 1.5209 | 1.5209 | 0.0 | 4.96 Comm | 0.52897 | 0.52897 | 0.52897 | 0.0 | 1.73 Output | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.00 Modify | 0.0031416 | 0.0031416 | 0.0031416 | 0.0 | 0.01 Other | | 1.266 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 296 Dangerous builds = 231 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2018806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018806 -197.96823 -197.96823 14.561601 -56.209989 19.192637 80.702154 -197.96823 0 2018900 -197.96917 -197.96917 -0.50868058 -0.58039174 -0.58271169 -0.36293832 -197.96917 0 2019000 -197.9692 -197.9692 0.10842038 0.11501125 -0.041107778 0.25135766 -197.9692 0 2019100 -197.9692 -197.9692 -0.12350953 -0.20347078 -0.20463889 0.037581079 -197.9692 0 2019200 -197.9692 -197.9692 0.082918369 -0.0066500717 0.023715883 0.23168929 -197.9692 0 2019300 -197.9692 -197.9692 0.13424052 0.094097599 0.054580582 0.25404338 -197.9692 0 2019400 -197.9692 -197.9692 0.10864779 0.064776633 0.076214881 0.18495185 -197.9692 0 2019500 -197.9692 -197.9692 0.13384919 0.0631858 0.085470788 0.25289097 -197.9692 0 2019600 -197.9692 -197.9692 -0.0015934311 -0.013610861 -0.0036867474 0.012517315 -197.9692 0 2019700 -197.9692 -197.9692 0.024666809 -0.00096714483 0.0065325895 0.068434982 -197.9692 0 2019800 -197.9692 -197.9692 0.092724462 0.14764375 0.15427867 -0.023749038 -197.9692 0 2019900 -197.9692 -197.9692 0.0040281434 0.017780495 0.030537599 -0.036233664 -197.9692 0 2020000 -197.9692 -197.9692 0.017845431 0.010628458 0.014260287 0.028647549 -197.9692 0 2020100 -197.9692 -197.9692 -0.027452372 -0.031117422 -0.042359103 -0.0088805906 -197.9692 0 2020200 -197.9692 -197.9692 0.010289316 0.012092933 0.0086176431 0.01015737 -197.9692 0 2020300 -197.9692 -197.9692 -0.00027322185 9.9524027e-06 -0.00028339698 -0.00054622097 -197.9692 0 2020400 -197.9692 -197.9692 -1.524301e-07 -1.5839334e-05 8.7339961e-06 6.6480474e-06 -197.9692 0 2020500 -197.9692 -197.9692 -9.1086776e-09 8.492031e-08 3.7175226e-08 -1.4942157e-07 -197.9692 0 2020600 -197.9692 -197.9692 -5.5861135e-10 2.5360564e-09 3.6802716e-10 -4.5799176e-09 -197.9692 0 2020696 -197.9692 -197.9692 -1.5516033e-09 -4.5955359e-09 -2.6444763e-09 2.5852022e-09 -197.9692 0 Loop time of 38.1372 on 1 procs for 1890 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.968230548 -197.969201229 -197.969201229 Force two-norm initial, final = 0.413369 2.44939e-11 Force max component initial, final = 0.328999 1.87429e-11 Final line search alpha, max atom move = 1 1.87429e-11 Iterations, force evaluations = 1890 3780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.034 | 35.034 | 35.034 | 0.0 | 91.86 Neigh | 0.78509 | 0.78509 | 0.78509 | 0.0 | 2.06 Comm | 0.51029 | 0.51029 | 0.51029 | 0.0 | 1.34 Output | 0.013146 | 0.013146 | 0.013146 | 0.0 | 0.03 Modify | 0.016352 | 0.016352 | 0.016352 | 0.0 | 0.04 Other | | 1.778 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 150 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 : 2020696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020696 -197.93121 -197.93121 12.705673 -49.51684 16.168937 71.464923 -197.93121 0 2020700 -197.93145 -197.93145 -69.786784 -82.871923 -52.458688 -74.02974 -197.93145 0 2020800 -197.93195 -197.93195 3.2959193 5.5536104 2.4330687 1.9010789 -197.93195 0 2020900 -197.93196 -197.93196 0.026022069 -0.053018176 -0.07961455 0.21069893 -197.93196 0 2021000 -197.93196 -197.93196 0.043886144 0.149548 0.12432313 -0.14221269 -197.93196 0 2021100 -197.93196 -197.93196 -0.078369813 -0.088902969 -0.17251738 0.026310905 -197.93196 0 2021200 -197.93196 -197.93196 -0.077468537 -0.17668482 -0.16552334 0.10980255 -197.93196 0 2021300 -197.93196 -197.93196 -0.040189238 -0.13186101 -0.088041196 0.099334492 -197.93196 0 2021400 -197.93196 -197.93196 -0.0044063874 -0.005477671 -0.0054595295 -0.0022819619 -197.93196 0 2021500 -197.93196 -197.93196 -0.061186979 -0.042136104 -0.042552161 -0.098872671 -197.93196 0 2021600 -197.93196 -197.93196 -0.061519376 -0.03866955 -0.041394701 -0.10449388 -197.93196 0 2021700 -197.93196 -197.93196 -0.001456031 0.0019612945 0.0017090822 -0.0080384696 -197.93196 0 2021800 -197.93196 -197.93196 0.064774262 0.081398124 0.020951429 0.091973233 -197.93196 0 2021900 -197.93196 -197.93196 0.00045727875 0.00089260185 -0.00052947636 0.0010087108 -197.93196 0 2022000 -197.93196 -197.93196 1.2324813e-05 2.0884189e-06 4.0159668e-06 3.0870052e-05 -197.93196 0 2022100 -197.93196 -197.93196 2.2154103e-07 1.2557323e-07 2.1529948e-07 3.2375039e-07 -197.93196 0 2022200 -197.93196 -197.93196 1.1530572e-08 3.0692467e-08 -1.5111193e-08 1.9010442e-08 -197.93196 0 2022291 -197.93196 -197.93196 -1.8318739e-09 -1.0130958e-09 -2.5348066e-09 -1.9477194e-09 -197.93196 0 Loop time of 32.2629 on 1 procs for 1595 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.931208311 -197.931958281 -197.931958281 Force two-norm initial, final = 0.364873 1.42351e-11 Force max component initial, final = 0.291384 1.03353e-11 Final line search alpha, max atom move = 1 1.03353e-11 Iterations, force evaluations = 1595 3188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.416 | 29.416 | 29.416 | 0.0 | 91.17 Neigh | 1.0366 | 1.0366 | 1.0366 | 0.0 | 3.21 Comm | 0.50087 | 0.50087 | 0.50087 | 0.0 | 1.55 Output | 0.012965 | 0.012965 | 0.012965 | 0.0 | 0.04 Modify | 0.0034666 | 0.0034666 | 0.0034666 | 0.0 | 0.01 Other | | 1.293 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 159 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 : 2022291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022291 -197.9013 -197.9013 10.543556 -38.573048 12.277492 57.926225 -197.9013 0 2022300 -197.90162 -197.90162 5.9068671 3.8852244 9.0541341 4.7812428 -197.90162 0 2022400 -197.90177 -197.90177 1.8496429 2.9847072 1.9296724 0.63454915 -197.90177 0 2022500 -197.90178 -197.90178 -0.51947571 -0.011969794 -1.1355043 -0.410953 -197.90178 0 2022600 -197.90178 -197.90178 0.31031993 0.087921366 -0.16470227 1.0077407 -197.90178 0 2022700 -197.90178 -197.90178 0.2447777 0.18239807 0.24581636 0.30611865 -197.90178 0 2022800 -197.90178 -197.90178 0.14556307 0.2792577 0.20792828 -0.050496779 -197.90178 0 2022900 -197.90178 -197.90178 -0.084028999 -0.02704958 -0.054803927 -0.17023349 -197.90178 0 2023000 -197.90178 -197.90178 -0.0079855255 0.015281629 -0.023285866 -0.015952339 -197.90178 0 2023100 -197.90178 -197.90178 0.02277026 0.028308475 0.02507392 0.014928384 -197.90178 0 2023200 -197.90178 -197.90178 -0.0029711854 -0.0049082718 -0.0045309919 0.00052570745 -197.90178 0 2023300 -197.90178 -197.90178 0.00082994476 0.0038311545 0.00034922869 -0.0016905489 -197.90178 0 2023348 -197.90178 -197.90178 -2.1899924e-06 -8.6717744e-05 5.2741809e-05 2.7405957e-05 -197.90178 0 Loop time of 21.6602 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.901295188 -197.901783369 -197.901783369 Force two-norm initial, final = 0.291714 3.77727e-06 Force max component initial, final = 0.236214 7.7006e-07 Final line search alpha, max atom move = 0.5 3.8503e-07 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.398 | 19.398 | 19.398 | 0.0 | 89.55 Neigh | 0.99709 | 0.99709 | 0.99709 | 0.0 | 4.60 Comm | 0.26798 | 0.26798 | 0.26798 | 0.0 | 1.24 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.01447 | 0.01447 | 0.01447 | 0.0 | 0.07 Other | | 0.9825 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 154 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2023348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023348 -197.87989 -197.87989 8.1366464 -26.791563 9.1452155 42.056287 -197.87989 0 2023400 -197.88013 -197.88013 0.5020043 1.3671955 1.208026 -1.0692086 -197.88013 0 2023500 -197.88014 -197.88014 0.185393 0.047376653 0.081526506 0.42727585 -197.88014 0 2023600 -197.88014 -197.88014 0.77174333 1.0342501 0.5198789 0.76110099 -197.88014 0 2023700 -197.88014 -197.88014 0.022360191 0.0057998088 0.0076178372 0.053662926 -197.88014 0 2023800 -197.88014 -197.88014 0.093594635 0.05525485 -0.031261584 0.25679064 -197.88014 0 2023900 -197.88015 -197.88015 0.12758693 0.049842831 0.078890562 0.25402738 -197.88015 0 2024000 -197.88015 -197.88015 0.10339336 0.053004043 0.080620544 0.17655549 -197.88015 0 2024100 -197.88015 -197.88015 -0.026942776 -0.032394144 -0.032790702 -0.015643482 -197.88015 0 2024200 -197.88015 -197.88015 -0.065985729 -0.1495367 -0.11040432 0.061983824 -197.88015 0 2024300 -197.88015 -197.88015 -0.001190715 -0.0011641186 -0.0019466928 -0.0004613335 -197.88015 0 2024371 -197.88015 -197.88015 -0.0053109607 -0.0058826743 -0.0053963121 -0.0046538957 -197.88015 0 Loop time of 20.9035 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.879890151 -197.880145187 -197.880145187 Force two-norm initial, final = 0.209315 3.7966e-05 Force max component initial, final = 0.171517 2.39961e-05 Final line search alpha, max atom move = 1 2.39961e-05 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.008 | 19.008 | 19.008 | 0.0 | 90.93 Neigh | 0.70094 | 0.70094 | 0.70094 | 0.0 | 3.35 Comm | 0.43261 | 0.43261 | 0.43261 | 0.0 | 2.07 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0022404 | 0.0022404 | 0.0022404 | 0.0 | 0.01 Other | | 0.7594 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 140 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 : 2024371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024371 -197.86793 -197.86793 4.6375642 -14.775164 5.0099298 23.677926 -197.86793 0 2024400 -197.868 -197.868 -0.84407848 -1.958807 -0.087881643 -0.48554676 -197.868 0 2024500 -197.86801 -197.86801 0.20354494 0.20413119 0.24023012 0.16627351 -197.86801 0 2024600 -197.86801 -197.86801 -0.073206276 -0.11054644 -0.090728839 -0.01834355 -197.86801 0 2024700 -197.86801 -197.86801 -0.074723626 -0.044973036 -0.015983846 -0.16321399 -197.86801 0 2024800 -197.86801 -197.86801 -0.056646221 -0.12486943 -0.1104964 0.065427164 -197.86801 0 2024900 -197.86801 -197.86801 -0.0029448384 -0.051414113 -0.041894524 0.084474122 -197.86801 0 2025000 -197.86801 -197.86801 -0.022172062 -0.097122165 -0.083279971 0.11388595 -197.86801 0 2025100 -197.86801 -197.86801 0.038955945 0.071800568 0.047982738 -0.0029154712 -197.86801 0 2025200 -197.86801 -197.86801 -0.0072682177 -0.019038611 -0.011443006 0.0086769641 -197.86801 0 2025300 -197.86801 -197.86801 0.00047486215 0.0040982779 0.00069638519 -0.0033700766 -197.86801 0 2025400 -197.86801 -197.86801 -0.00065733712 -0.00094539101 -0.0065840258 0.0055574055 -197.86801 0 2025500 -197.86801 -197.86801 0.0029304511 0.0068759879 0.00064426888 0.0012710964 -197.86801 0 2025600 -197.86801 -197.86801 -0.00020567265 -0.00010519688 -0.0010614937 0.00054967265 -197.86801 0 2025700 -197.86801 -197.86801 0.00052397482 0.00043964325 0.00018387051 0.00094841068 -197.86801 0 2025800 -197.86801 -197.86801 7.5999861e-08 -1.3830104e-05 1.3794032e-05 2.6407235e-07 -197.86801 0 2025858 -197.86801 -197.86801 -8.956284e-05 -0.00010129663 -8.2382396e-05 -8.5009496e-05 -197.86801 0 Loop time of 29.6769 on 1 procs for 1487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.867928042 -197.868010514 -197.868010514 Force two-norm initial, final = 0.117131 6.42756e-07 Force max component initial, final = 0.0965727 4.13196e-07 Final line search alpha, max atom move = 1 4.13196e-07 Iterations, force evaluations = 1487 2972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.635 | 27.635 | 27.635 | 0.0 | 93.12 Neigh | 0.25396 | 0.25396 | 0.25396 | 0.0 | 0.86 Comm | 0.46682 | 0.46682 | 0.46682 | 0.0 | 1.57 Output | 0.00067472 | 0.00067472 | 0.00067472 | 0.0 | 0.00 Modify | 0.0031223 | 0.0031223 | 0.0031223 | 0.0 | 0.01 Other | | 1.317 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 2025858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025858 -197.86599 -197.86599 1.1544098 -2.5946922 1.2484153 4.8095063 -197.86599 0 2025900 -197.866 -197.866 0.47437566 0.56945546 0.63017301 0.22349853 -197.866 0 2026000 -197.866 -197.866 0.061177927 0.1196499 0.23306062 -0.16917674 -197.866 0 2026100 -197.866 -197.866 0.075730037 0.13865054 0.12005673 -0.031517159 -197.866 0 2026200 -197.866 -197.866 0.059725408 0.11790996 0.11244711 -0.051180844 -197.866 0 2026300 -197.866 -197.866 -0.078450347 -0.040087041 -0.04694485 -0.14831915 -197.866 0 2026400 -197.866 -197.866 -0.027453 -0.019307564 -0.020778145 -0.042273293 -197.866 0 2026500 -197.866 -197.866 -0.032413978 -0.017914837 -0.020436647 -0.058890449 -197.866 0 2026600 -197.866 -197.866 0.027004017 0.023571483 0.021703535 0.035737033 -197.866 0 2026700 -197.866 -197.866 0.00085966998 -0.0020997302 -0.00095265936 0.0056313995 -197.866 0 2026800 -197.866 -197.866 -0.00056461667 -0.004735048 -0.00074575458 0.0037869525 -197.866 0 2026826 -197.866 -197.866 0.0035758247 0.00476361 0.0037130148 0.0022508494 -197.866 0 Loop time of 19.0325 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.86599236 -197.865998663 -197.865998663 Force two-norm initial, final = 0.0234439 2.93099e-05 Force max component initial, final = 0.0196169 1.94302e-05 Final line search alpha, max atom move = 1 1.94302e-05 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.834 | 17.834 | 17.834 | 0.0 | 93.70 Neigh | 0.071457 | 0.071457 | 0.071457 | 0.0 | 0.38 Comm | 0.21934 | 0.21934 | 0.21934 | 0.0 | 1.15 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.0020416 | 0.0020416 | 0.0020416 | 0.0 | 0.01 Other | | 0.9051 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026826 -197.87415 -197.87415 -1.5664687 10.327727 -1.3457802 -13.681353 -197.87415 0 2026900 -197.87419 -197.87419 0.34565602 0.55173598 -0.21590615 0.70113824 -197.87419 0 2027000 -197.87419 -197.87419 0.10890406 -0.019299117 -0.04952838 0.39553967 -197.87419 0 2027100 -197.87419 -197.87419 0.17394791 0.066893485 0.074919539 0.38003072 -197.87419 0 2027200 -197.87419 -197.87419 -0.016026155 -0.086586807 -0.011178234 0.049686577 -197.87419 0 2027300 -197.87419 -197.87419 0.067698397 0.10914058 0.1074866 -0.013531985 -197.87419 0 2027400 -197.87419 -197.87419 0.037675784 0.068403977 0.07413647 -0.029513095 -197.87419 0 2027500 -197.87419 -197.87419 0.059218569 0.10962742 0.11058215 -0.042553864 -197.87419 0 2027600 -197.87419 -197.87419 0.07539075 -0.019531085 -0.0036475655 0.2493509 -197.87419 0 2027700 -197.87419 -197.87419 -0.0039463285 0.012007979 -0.012106295 -0.011740669 -197.87419 0 2027793 -197.87419 -197.87419 -0.0028035838 -0.0011131116 -0.0034986955 -0.0037989442 -197.87419 0 Loop time of 19.1309 on 1 procs for 967 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.874153769 -197.874188912 -197.874188912 Force two-norm initial, final = 0.0712128 2.28729e-05 Force max component initial, final = 0.0558039 1.54957e-05 Final line search alpha, max atom move = 1 1.54957e-05 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.961 | 17.961 | 17.961 | 0.0 | 93.89 Neigh | 0.094747 | 0.094747 | 0.094747 | 0.0 | 0.50 Comm | 0.29761 | 0.29761 | 0.29761 | 0.0 | 1.56 Output | 0.012643 | 0.012643 | 0.012643 | 0.0 | 0.07 Modify | 0.0020597 | 0.0020597 | 0.0020597 | 0.0 | 0.01 Other | | 0.7625 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 2027793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027793 -197.89204 -197.89204 -6.6528281 20.847704 -6.4948796 -34.311308 -197.89204 0 2027800 -197.89215 -197.89215 1.017497 2.0405954 1.4423511 -0.43045544 -197.89215 0 2027900 -197.89221 -197.89221 0.20990396 1.5787183 -1.6180432 0.66903674 -197.89221 0 2028000 -197.89221 -197.89221 0.19153995 0.1827152 0.31110814 0.080796519 -197.89221 0 2028100 -197.89221 -197.89221 0.16246857 0.051231509 0.051716433 0.38445777 -197.89221 0 2028200 -197.89221 -197.89221 -0.033905749 -0.053216616 -0.070730255 0.022229624 -197.89221 0 2028300 -197.89221 -197.89221 0.073653302 0.10429154 0.121062 -0.0043936301 -197.89221 0 2028400 -197.89221 -197.89221 0.099138651 0.15033726 0.10778217 0.039296527 -197.89221 0 2028500 -197.89221 -197.89221 -0.028209565 0.051578268 0.039713434 -0.1759204 -197.89221 0 2028600 -197.89221 -197.89221 0.0034123469 0.00090954936 -0.00092680999 0.010254301 -197.89221 0 2028700 -197.89221 -197.89221 0.015035274 0.026431055 0.019650483 -0.00097571411 -197.89221 0 2028800 -197.89221 -197.89221 0.029387183 0.04321953 0.041726448 0.0032155707 -197.89221 0 2028900 -197.89221 -197.89221 0.011276759 0.0015204328 0.018860144 0.013449701 -197.89221 0 2029000 -197.89221 -197.89221 -0.0061059093 -0.0038885213 -0.0044048766 -0.01002433 -197.89221 0 2029066 -197.89221 -197.89221 0.0030003421 0.0027034156 0.0027412911 0.0035563194 -197.89221 0 Loop time of 25.3741 on 1 procs for 1273 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.892042919 -197.892214029 -197.892214029 Force two-norm initial, final = 0.167967 2.15712e-05 Force max component initial, final = 0.139946 1.4506e-05 Final line search alpha, max atom move = 1 1.4506e-05 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.634 | 23.634 | 23.634 | 0.0 | 93.14 Neigh | 0.40991 | 0.40991 | 0.40991 | 0.0 | 1.62 Comm | 0.42396 | 0.42396 | 0.42396 | 0.0 | 1.67 Output | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.00 Modify | 0.0027039 | 0.0027039 | 0.0027039 | 0.0 | 0.01 Other | | 0.9034 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 2029066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029066 -197.91885 -197.91885 -10.101893 33.194063 -11.365284 -52.134457 -197.91885 0 2029100 -197.91917 -197.91917 -2.2485079 -2.2723415 4.6949398 -9.1681218 -197.91917 0 2029200 -197.91922 -197.91922 -0.24079044 -2.7745208 2.7106932 -0.65854375 -197.91922 0 2029300 -197.91923 -197.91923 0.26900123 -0.12143149 0.23513589 0.6932993 -197.91923 0 2029400 -197.91924 -197.91924 -0.27389043 -0.2457057 -0.31157082 -0.26439479 -197.91924 0 2029500 -197.91924 -197.91924 0.15999559 0.16435143 0.2555178 0.060117529 -197.91924 0 2029600 -197.91924 -197.91924 0.08250243 0.0069633913 0.079293404 0.16125049 -197.91924 0 2029700 -197.91924 -197.91924 -0.062293329 -0.039385022 -0.024625542 -0.12286942 -197.91924 0 2029800 -197.91924 -197.91924 0.00094004131 0.0029886426 -0.0039349431 0.0037664244 -197.91924 0 2029900 -197.91924 -197.91924 -0.043965119 -0.1259273 -0.074077237 0.068109179 -197.91924 0 2030000 -197.91924 -197.91924 -0.0052368541 -0.011274895 -0.0093430633 0.0049073961 -197.91924 0 2030068 -197.91924 -197.91924 -0.011893261 -0.010735891 -0.014706091 -0.010237801 -197.91924 0 Loop time of 20.8399 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.918849511 -197.919236491 -197.919236491 Force two-norm initial, final = 0.259276 0.0001016 Force max component initial, final = 0.212627 5.9977e-05 Final line search alpha, max atom move = 1 5.9977e-05 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.657 | 18.657 | 18.657 | 0.0 | 89.52 Neigh | 0.91722 | 0.91722 | 0.91722 | 0.0 | 4.40 Comm | 0.33245 | 0.33245 | 0.33245 | 0.0 | 1.60 Output | 0.016809 | 0.016809 | 0.016809 | 0.0 | 0.08 Modify | 0.0021183 | 0.0021183 | 0.0021183 | 0.0 | 0.01 Other | | 0.9145 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 178 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 : 2030068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030068 -197.95333 -197.95333 -11.571905 43.294066 -14.132093 -63.877689 -197.95333 0 2030100 -197.95385 -197.95385 3.0615568 0.24022879 -2.2184849 11.162927 -197.95385 0 2030200 -197.95393 -197.95393 -1.2115372 -2.0528997 -2.1419942 0.56028248 -197.95393 0 2030300 -197.95395 -197.95395 -0.2306803 -0.61972486 -0.23112777 0.15881172 -197.95395 0 2030400 -197.95395 -197.95395 -0.00091755732 0.26558024 0.075695347 -0.34402826 -197.95395 0 2030500 -197.95395 -197.95395 -0.092469886 -0.16260374 -0.14328978 0.02848387 -197.95395 0 2030600 -197.95395 -197.95395 -0.11893928 -0.22811619 -0.21703316 0.088331516 -197.95395 0 2030700 -197.95395 -197.95395 -0.059937072 -0.13826565 -0.13397681 0.092431248 -197.95395 0 2030800 -197.95395 -197.95395 0.38340604 0.13137718 0.71424732 0.30459361 -197.95395 0 2030900 -197.95395 -197.95395 0.090969126 0.073533223 0.04584736 0.15352679 -197.95395 0 2031000 -197.95395 -197.95395 0.1113805 0.077911473 0.069968311 0.18626173 -197.95395 0 2031100 -197.95395 -197.95395 0.095365157 0.025173716 0.083167175 0.17775458 -197.95395 0 2031200 -197.95395 -197.95395 0.02905674 0.039649794 0.0300586 0.017461827 -197.95395 0 2031300 -197.95395 -197.95395 -0.0038263165 -0.006291238 -0.0018333356 -0.0033543758 -197.95395 0 2031400 -197.95395 -197.95395 0.00011572782 0.0012691409 -0.0023804651 0.0014585077 -197.95395 0 2031499 -197.95395 -197.95395 0.0013106599 0.0024361016 0.0011189351 0.00037694305 -197.95395 0 Loop time of 29.3558 on 1 procs for 1431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.953329791 -197.953951435 -197.953951435 Force two-norm initial, final = 0.323799 1.10578e-05 Force max component initial, final = 0.260496 9.93124e-06 Final line search alpha, max atom move = 1 9.93124e-06 Iterations, force evaluations = 1431 2861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.317 | 26.317 | 26.317 | 0.0 | 89.65 Neigh | 1.3414 | 1.3414 | 1.3414 | 0.0 | 4.57 Comm | 0.4236 | 0.4236 | 0.4236 | 0.0 | 1.44 Output | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.00 Modify | 0.035916 | 0.035916 | 0.035916 | 0.0 | 0.12 Other | | 1.237 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 210 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2031499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031499 -197.99361 -197.99361 -15.112994 50.555123 -18.170247 -77.723859 -197.99361 0 2031500 -197.99371 -197.99371 1.3718932 8.4670501 -7.5413086 3.1899381 -197.99371 0 2031600 -197.99446 -197.99446 -0.58814155 -1.630408 -1.4316536 1.2976369 -197.99446 0 2031700 -197.99449 -197.99449 0.16449706 0.13923218 0.16088473 0.19337425 -197.99449 0 2031800 -197.99449 -197.99449 0.056565453 -0.035218918 0.067563594 0.13735168 -197.99449 0 2031900 -197.99449 -197.99449 -0.084409649 0.0070252139 -0.10391723 -0.15633693 -197.99449 0 2032000 -197.99449 -197.99449 -0.089911591 -0.052420898 -0.027772721 -0.18954115 -197.99449 0 2032100 -197.99449 -197.99449 0.19582616 0.15854958 0.12723105 0.30169785 -197.99449 0 2032200 -197.99449 -197.99449 0.10776181 0.13702198 0.17252367 0.013739782 -197.99449 0 2032300 -197.99449 -197.99449 0.00083360082 -0.015992154 -0.013441753 0.031934709 -197.99449 0 2032400 -197.99449 -197.99449 -0.00011065347 -0.00084248921 1.2890587e-05 0.00049763822 -197.99449 0 2032500 -197.99449 -197.99449 0.0050774824 -0.0057655587 0.0099834361 0.01101457 -197.99449 0 2032600 -197.99449 -197.99449 1.183142e-06 -0.0022135972 -0.00038777785 0.0026049245 -197.99449 0 2032700 -197.99449 -197.99449 -0.00010587169 -0.00028958406 -0.00055161454 0.00052358354 -197.99449 0 2032782 -197.99449 -197.99449 -0.00012418237 0.00052781909 4.3271558e-05 -0.00094363775 -197.99449 0 Loop time of 26.3369 on 1 procs for 1283 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.993613168 -197.994492505 -197.994492505 Force two-norm initial, final = 0.389652 5.86927e-06 Force max component initial, final = 0.316926 3.84828e-06 Final line search alpha, max atom move = 1 3.84828e-06 Iterations, force evaluations = 1283 2565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.907 | 23.907 | 23.907 | 0.0 | 90.77 Neigh | 0.97441 | 0.97441 | 0.97441 | 0.0 | 3.70 Comm | 0.39505 | 0.39505 | 0.39505 | 0.0 | 1.50 Output | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.00 Modify | 0.023221 | 0.023221 | 0.023221 | 0.0 | 0.09 Other | | 1.037 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 198 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 : 2032782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032782 -198.0374 -198.0374 -15.08619 54.328986 -19.628019 -79.959538 -198.0374 0 2032800 -198.03813 -198.03813 -1.9244693 8.1309736 -13.145164 -0.75921753 -198.03813 0 2032900 -198.03836 -198.03836 -0.57801808 -0.80868293 -2.3560754 1.4307041 -198.03836 0 2033000 -198.03841 -198.03841 0.12955694 -0.47281945 1.0443641 -0.18287384 -198.03841 0 2033100 -198.03842 -198.03842 0.19107157 0.42677674 0.15992898 -0.013491002 -198.03842 0 2033200 -198.03842 -198.03842 0.091280101 0.048972854 0.055580095 0.16928735 -198.03842 0 2033300 -198.03842 -198.03842 0.13966505 0.084278586 0.068915121 0.26580144 -198.03842 0 2033400 -198.03842 -198.03842 0.12188926 0.06409901 0.081964413 0.21960436 -198.03842 0 2033500 -198.03842 -198.03842 -0.040367189 0.021492081 -0.2527077 0.11011406 -198.03842 0 2033600 -198.03842 -198.03842 0.0034292473 -0.029532878 0.0077719402 0.03204868 -198.03842 0 2033700 -198.03842 -198.03842 0.0077612191 0.0044738535 0.018107107 0.00070269651 -198.03842 0 2033800 -198.03842 -198.03842 -0.0016830977 -0.0022398661 0.0031892396 -0.0059986667 -198.03842 0 2033846 -198.03842 -198.03842 -9.912637e-06 -1.1440679e-05 1.6386188e-05 -3.468342e-05 -198.03842 0 Loop time of 22.2771 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.037399766 -198.038419173 -198.038419173 Force two-norm initial, final = 0.407052 3.29007e-06 Force max component initial, final = 0.325993 7.02369e-07 Final line search alpha, max atom move = 0.5 3.51185e-07 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.93 | 19.93 | 19.93 | 0.0 | 89.46 Neigh | 1.0958 | 1.0958 | 1.0958 | 0.0 | 4.92 Comm | 0.3897 | 0.3897 | 0.3897 | 0.0 | 1.75 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.0022185 | 0.0022185 | 0.0022185 | 0.0 | 0.01 Other | | 0.8588 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 217 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2033846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033846 -198.0817 -198.0817 -13.865574 56.816005 -20.75693 -77.655798 -198.0817 0 2033900 -198.08266 -198.08266 2.9059878 -1.5189036 3.6705912 6.5662758 -198.08266 0 2034000 -198.0827 -198.0827 1.4276764 -1.5925959 1.9582809 3.9173443 -198.0827 0 2034100 -198.08272 -198.08272 0.18888946 0.19069885 0.19939159 0.17657793 -198.08272 0 2034200 -198.08272 -198.08272 0.64359135 0.81958557 0.82509269 0.28609579 -198.08272 0 2034300 -198.08272 -198.08272 -0.19496268 -0.35010006 -0.38447488 0.14968691 -198.08272 0 2034400 -198.08272 -198.08272 -0.10643677 -0.23711123 -0.20767833 0.12547926 -198.08272 0 2034500 -198.08272 -198.08272 -0.060602645 -0.14539706 -0.15507069 0.11865982 -198.08272 0 2034600 -198.08272 -198.08272 -0.009676661 -0.015266919 -0.018377717 0.0046146529 -198.08272 0 2034700 -198.08272 -198.08272 0.13182042 0.14233843 0.1198289 0.13329393 -198.08272 0 2034800 -198.08272 -198.08272 0.00701762 -0.016496119 0.014768774 0.022780206 -198.08272 0 2034900 -198.08272 -198.08272 -0.0074599134 0.0021457323 -0.0027540065 -0.021771466 -198.08272 0 2035000 -198.08272 -198.08272 6.9247549e-05 -0.011052789 0.00091023031 0.010350301 -198.08272 0 2035100 -198.08272 -198.08272 5.4747022e-06 2.5637894e-05 1.7000795e-05 -2.6214582e-05 -198.08272 0 2035169 -198.08272 -198.08272 0.00025024023 0.00019147487 0.00034410723 0.00021513859 -198.08272 0 Loop time of 27.4403 on 1 procs for 1323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.081696587 -198.082721877 -198.082721877 Force two-norm initial, final = 0.406195 1.85419e-06 Force max component initial, final = 0.316551 1.40275e-06 Final line search alpha, max atom move = 1 1.40275e-06 Iterations, force evaluations = 1323 2645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.857 | 24.857 | 24.857 | 0.0 | 90.59 Neigh | 1.1705 | 1.1705 | 1.1705 | 0.0 | 4.27 Comm | 0.38281 | 0.38281 | 0.38281 | 0.0 | 1.40 Output | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.00 Modify | 0.0028336 | 0.0028336 | 0.0028336 | 0.0 | 0.01 Other | | 1.026 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 249 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2035169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2035169 -198.1228 -198.1228 -12.68444 54.939466 -20.950619 -72.042166 -198.1228 0 2035200 -198.12356 -198.12356 9.8762871 9.5535462 0.13688338 19.938432 -198.12356 0 2035300 -198.12367 -198.12367 2.3712292 1.7294271 1.886803 3.4974575 -198.12367 0 2035400 -198.12369 -198.12369 0.6555791 1.4441037 0.4306842 0.091949398 -198.12369 0 2035500 -198.1237 -198.1237 -0.63009219 -0.46716953 -0.063433736 -1.3596733 -198.1237 0 2035600 -198.1237 -198.1237 -0.17277241 -0.26309146 -0.33426468 0.079038899 -198.1237 0 2035700 -198.1237 -198.1237 -0.15358809 -0.31478813 -0.26549187 0.11951573 -198.1237 0 2035800 -198.1237 -198.1237 -0.027656864 0.025989775 0.033007966 -0.14196833 -198.1237 0 2035900 -198.1237 -198.1237 0.013771792 0.0091639198 0.019227757 0.012923699 -198.1237 0 2036000 -198.1237 -198.1237 0.032762865 0.016641107 0.051860588 0.029786901 -198.1237 0 2036100 -198.1237 -198.1237 0.0078820351 -0.011265033 0.019589177 0.015321961 -198.1237 0 2036200 -198.1237 -198.1237 4.2020059e-06 -7.2587882e-05 0.00010506132 -1.9867418e-05 -198.1237 0 2036300 -198.1237 -198.1237 1.3029077e-06 -3.3025945e-06 5.5917997e-06 1.619518e-06 -198.1237 0 2036400 -198.1237 -198.1237 2.7991772e-07 2.094086e-07 3.5721354e-07 2.7313102e-07 -198.1237 0 2036500 -198.1237 -198.1237 2.653067e-07 1.4537081e-07 2.4418622e-07 4.0636308e-07 -198.1237 0 2036551 -198.1237 -198.1237 -3.2797296e-09 -3.2059695e-09 -4.0692093e-09 -2.5640099e-09 -198.1237 0 Loop time of 28.4604 on 1 procs for 1382 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.122802721 -198.123701362 -198.123701362 Force two-norm initial, final = 0.383506 2.48453e-11 Force max component initial, final = 0.293628 1.6586e-11 Final line search alpha, max atom move = 1 1.6586e-11 Iterations, force evaluations = 1382 2763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.654 | 25.654 | 25.654 | 0.0 | 90.14 Neigh | 1.2171 | 1.2171 | 1.2171 | 0.0 | 4.28 Comm | 0.36891 | 0.36891 | 0.36891 | 0.0 | 1.30 Output | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.00 Modify | 0.0029476 | 0.0029476 | 0.0029476 | 0.0 | 0.01 Other | | 1.217 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 233 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2036551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036551 -198.1569 -198.1569 -10.847713 48.618606 -20.702116 -60.459629 -198.1569 0 2036600 -198.15749 -198.15749 -6.9542318 -9.1110837 -1.6716006 -10.080011 -198.15749 0 2036700 -198.15752 -198.15752 0.18816672 0.32916797 0.069735162 0.16559702 -198.15752 0 2036800 -198.15753 -198.15753 -0.21509412 -0.13074945 -0.4111506 -0.10338231 -198.15753 0 2036900 -198.15753 -198.15753 -0.13014491 -0.057591296 -0.065164737 -0.2676787 -198.15753 0 2037000 -198.15753 -198.15753 0.15217467 0.27638361 0.28201383 -0.10187342 -198.15753 0 2037100 -198.15753 -198.15753 0.10449159 0.18927526 0.18788977 -0.063690252 -198.15753 0 2037200 -198.15753 -198.15753 0.076590532 0.14898129 0.14827896 -0.067488652 -198.15753 0 2037300 -198.15753 -198.15753 0.0058231835 0.0086007256 0.0055294982 0.0033393267 -198.15753 0 2037400 -198.15753 -198.15753 -0.0024740223 0.0057215377 -0.0058317562 -0.0073118484 -198.15753 0 2037500 -198.15753 -198.15753 -0.010492139 -0.0067630992 -0.010672724 -0.014040596 -198.15753 0 2037600 -198.15753 -198.15753 -0.0078993155 -0.013057165 -0.0089935969 -0.0016471846 -198.15753 0 2037700 -198.15753 -198.15753 -0.00016980353 -0.0011861013 0.00040138521 0.00027530547 -198.15753 0 2037800 -198.15753 -198.15753 -0.0007571152 -0.00047044632 -0.0010574309 -0.00074346835 -198.15753 0 2037900 -198.15753 -198.15753 -0.00012096972 0.0020320084 -0.00096461351 -0.0014303041 -198.15753 0 2037964 -198.15753 -198.15753 0.00058928054 0.00062144737 0.0005394578 0.00060693646 -198.15753 0 Loop time of 28.449 on 1 procs for 1413 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.156895752 -198.157526143 -198.157526143 Force two-norm initial, final = 0.330816 4.19286e-06 Force max component initial, final = 0.246389 2.53153e-06 Final line search alpha, max atom move = 1 2.53153e-06 Iterations, force evaluations = 1413 2825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.191 | 26.191 | 26.191 | 0.0 | 92.06 Neigh | 0.77229 | 0.77229 | 0.77229 | 0.0 | 2.71 Comm | 0.44616 | 0.44616 | 0.44616 | 0.0 | 1.57 Output | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.00 Modify | 0.011161 | 0.011161 | 0.011161 | 0.0 | 0.04 Other | | 1.028 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2037964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037964 -198.18009 -198.18009 -7.7945321 38.216337 -18.322319 -43.277614 -198.18009 0 2038000 -198.18037 -198.18037 1.1241043 -2.2871133 3.8049614 1.8544648 -198.18037 0 2038100 -198.1804 -198.1804 -0.59411757 -1.0046989 -2.2590433 1.4813895 -198.1804 0 2038200 -198.1804 -198.1804 0.61340608 0.39506623 0.16361448 1.2815375 -198.1804 0 2038300 -198.18041 -198.18041 -0.30976611 -0.20557217 -0.047397793 -0.67632836 -198.18041 0 2038400 -198.18041 -198.18041 0.61465612 0.1074676 -0.043477689 1.7799784 -198.18041 0 2038500 -198.18041 -198.18041 -0.44641014 -0.478785 -0.49787273 -0.3625727 -198.18041 0 2038600 -198.18041 -198.18041 -0.035790103 -0.059691876 -0.054706434 0.0070280003 -198.18041 0 2038700 -198.18041 -198.18041 0.026398534 -0.04426479 -0.077314701 0.20077509 -198.18041 0 2038800 -198.18041 -198.18041 0.0010362873 0.0028879728 0.0016600541 -0.0014391649 -198.18041 0 2038876 -198.18041 -198.18041 0.00015845699 -3.1199602e-05 -0.00013382179 0.00064039236 -198.18041 0 Loop time of 18.5502 on 1 procs for 912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.180087673 -198.180407144 -198.180407144 Force two-norm initial, final = 0.249092 3.49983e-06 Force max component initial, final = 0.17635 2.60988e-06 Final line search alpha, max atom move = 0.5 1.30494e-06 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.058 | 17.058 | 17.058 | 0.0 | 91.95 Neigh | 0.52946 | 0.52946 | 0.52946 | 0.0 | 2.85 Comm | 0.27034 | 0.27034 | 0.27034 | 0.0 | 1.46 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.002008 | 0.002008 | 0.002008 | 0.0 | 0.01 Other | | 0.6904 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 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 : 2038876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038876 -198.18931 -198.18931 -1.8006025 24.874053 -15.647152 -14.628709 -198.18931 0 2038900 -198.18937 -198.18937 0.85717389 0.71873422 1.6661875 0.1865999 -198.18937 0 2039000 -198.18937 -198.18937 0.19817498 0.19450494 -0.0027803858 0.40280039 -198.18937 0 2039100 -198.18937 -198.18937 0.33457753 0.094681164 0.22027823 0.6887732 -198.18937 0 2039200 -198.18937 -198.18937 0.22667576 0.18208679 0.12105528 0.37688521 -198.18937 0 2039300 -198.18937 -198.18937 0.0019043813 0.0088758749 0.025867131 -0.029029862 -198.18937 0 2039400 -198.18937 -198.18937 0.0038805894 0.0037665607 0.0048326316 0.0030425758 -198.18937 0 2039500 -198.18937 -198.18937 0.0014995855 -0.0014962402 0.0030913369 0.0029036597 -198.18937 0 2039508 -198.18937 -198.18937 3.9484264e-06 -1.9052857e-06 1.1526353e-05 2.2242118e-06 -198.18937 0 Loop time of 12.6069 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 = -198.189311733 -198.189373128 -198.189373128 Force two-norm initial, final = 0.134538 1.42541e-06 Force max component initial, final = 0.10136 3.22242e-07 Final line search alpha, max atom move = 1 3.22242e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.653 | 11.653 | 11.653 | 0.0 | 92.43 Neigh | 0.16468 | 0.16468 | 0.16468 | 0.0 | 1.31 Comm | 0.22138 | 0.22138 | 0.22138 | 0.0 | 1.76 Output | 0.012589 | 0.012589 | 0.012589 | 0.0 | 0.10 Modify | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.01 Other | | 0.554 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2039508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039508 -198.18269 -198.18269 1.7446939 7.550763 -12.300599 9.9839179 -198.18269 0 2039600 -198.18272 -198.18272 -0.40981747 -0.34880537 -0.35799018 -0.52265686 -198.18272 0 2039700 -198.18272 -198.18272 -0.28911363 -0.15850456 -0.10411784 -0.6047185 -198.18272 0 2039800 -198.18272 -198.18272 -0.22727196 -0.11158531 -0.13156272 -0.43866784 -198.18272 0 2039900 -198.18272 -198.18272 -0.016212134 -0.0031589102 -0.010889023 -0.03458847 -198.18272 0 2040000 -198.18272 -198.18272 0.040867532 0.019645334 0.037551083 0.065406178 -198.18272 0 2040100 -198.18272 -198.18272 0.030517117 0.019355946 0.0298082 0.042387203 -198.18272 0 2040200 -198.18272 -198.18272 0.0035424879 -0.0092037214 0.0072014789 0.012629706 -198.18272 0 2040300 -198.18272 -198.18272 0.00015585588 0.00034816554 0.00063922853 -0.00051982642 -198.18272 0 2040400 -198.18272 -198.18272 -0.00084789095 -0.00028985822 -0.0025541548 0.00030034014 -198.18272 0 2040500 -198.18272 -198.18272 3.0822558e-05 1.5917482e-05 3.3639858e-05 4.2910335e-05 -198.18272 0 2040600 -198.18272 -198.18272 6.5910427e-07 1.3265737e-07 6.1050338e-10 1.8440449e-06 -198.18272 0 2040657 -198.18272 -198.18272 -1.0192674e-06 -2.0743924e-06 -1.8124921e-06 8.2908246e-07 -198.18272 0 Loop time of 22.6393 on 1 procs for 1149 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.182691088 -198.182723015 -198.182723015 Force two-norm initial, final = 0.0724059 1.19291e-08 Force max component initial, final = 0.0501231 8.4526e-09 Final line search alpha, max atom move = 1 8.4526e-09 Iterations, force evaluations = 1149 2297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.189 | 21.189 | 21.189 | 0.0 | 93.59 Neigh | 0.17619 | 0.17619 | 0.17619 | 0.0 | 0.78 Comm | 0.3645 | 0.3645 | 0.3645 | 0.0 | 1.61 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.00 Modify | 0.002476 | 0.002476 | 0.002476 | 0.0 | 0.01 Other | | 0.9069 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 30 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040657 -198.16021 -198.16021 7.1424131 -9.7456773 -8.4986297 39.671546 -198.16021 0 2040700 -198.16045 -198.16045 -1.3070333 -1.9326229 -6.1072747 4.1187976 -198.16045 0 2040800 -198.16047 -198.16047 -0.42270526 -0.37472288 0.46613559 -1.3595285 -198.16047 0 2040900 -198.16047 -198.16047 -0.67173216 -0.47073285 -0.43848016 -1.1059835 -198.16047 0 2041000 -198.16047 -198.16047 -0.310578 -0.15812304 -0.12922358 -0.64438737 -198.16047 0 2041100 -198.16047 -198.16047 -0.10241381 -0.19660868 -0.056043392 -0.054589357 -198.16047 0 2041200 -198.16047 -198.16047 -0.077177515 -0.068113794 -0.058148876 -0.10526988 -198.16047 0 2041300 -198.16047 -198.16047 0.0071836811 0.013529718 0.033354447 -0.025333122 -198.16047 0 2041400 -198.16047 -198.16047 -0.017695435 -0.032947134 -0.037288773 0.017149602 -198.16047 0 2041495 -198.16047 -198.16047 -0.0021724458 0.00036459656 -0.005400261 -0.0014816731 -198.16047 0 Loop time of 17.0832 on 1 procs for 838 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.160207039 -198.160470985 -198.160470985 Force two-norm initial, final = 0.173186 2.48732e-05 Force max component initial, final = 0.161658 2.20075e-05 Final line search alpha, max atom move = 1 2.20075e-05 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.586 | 15.586 | 15.586 | 0.0 | 91.23 Neigh | 0.53329 | 0.53329 | 0.53329 | 0.0 | 3.12 Comm | 0.33778 | 0.33778 | 0.33778 | 0.0 | 1.98 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0017846 | 0.0017846 | 0.0017846 | 0.0 | 0.01 Other | | 0.6241 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 110 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2041495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041495 -198.12359 -198.12359 12.371381 -25.093841 -4.6460601 66.854043 -198.12359 0 2041500 -198.12398 -198.12398 11.844961 -14.846083 46.789516 3.5914487 -198.12398 0 2041600 -198.12428 -198.12428 -1.6822747 -3.6809825 -0.20742772 -1.158414 -198.12428 0 2041700 -198.1243 -198.1243 0.37265639 0.97756123 0.057057876 0.083350074 -198.1243 0 2041800 -198.1243 -198.1243 0.28685996 0.25311716 0.080274285 0.52718842 -198.1243 0 2041900 -198.1243 -198.1243 0.088372583 0.043427741 0.20091811 0.020771902 -198.1243 0 2042000 -198.1243 -198.1243 0.2632158 0.22402407 0.10309582 0.46252753 -198.1243 0 2042100 -198.1243 -198.1243 0.0038156915 0.038116311 -0.032047244 0.0053780068 -198.1243 0 2042200 -198.1243 -198.1243 0.00010122536 0.00014571019 4.6528155e-05 0.00011143774 -198.1243 0 2042300 -198.1243 -198.1243 -0.0010303705 0.001456343 -0.0050503448 0.00050289029 -198.1243 0 2042400 -198.1243 -198.1243 -2.6722028e-05 -5.2607862e-05 -3.9181004e-06 -2.3640121e-05 -198.1243 0 2042500 -198.1243 -198.1243 -4.5912593e-06 -6.1483138e-06 -2.712816e-06 -4.9126483e-06 -198.1243 0 2042600 -198.1243 -198.1243 -2.0112609e-06 8.045218e-07 1.3449773e-07 -6.9728024e-06 -198.1243 0 2042700 -198.1243 -198.1243 -3.8108594e-07 -1.1294491e-07 -1.7362816e-07 -8.5668474e-07 -198.1243 0 2042800 -198.1243 -198.1243 -2.6956259e-07 -5.6844738e-08 1.1093552e-07 -8.6277854e-07 -198.1243 0 2042900 -198.1243 -198.1243 1.0695321e-07 2.062351e-07 2.0035052e-07 -8.5726004e-08 -198.1243 0 2042960 -198.1243 -198.1243 1.2805594e-07 8.844855e-08 8.7521014e-08 2.0819827e-07 -198.1243 0 Loop time of 29.5068 on 1 procs for 1465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.12359299 -198.124303824 -198.124303824 Force two-norm initial, final = 0.296488 9.98375e-10 Force max component initial, final = 0.272442 8.4832e-10 Final line search alpha, max atom move = 1 8.4832e-10 Iterations, force evaluations = 1465 2927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.883 | 26.883 | 26.883 | 0.0 | 91.11 Neigh | 0.88924 | 0.88924 | 0.88924 | 0.0 | 3.01 Comm | 0.42624 | 0.42624 | 0.42624 | 0.0 | 1.44 Output | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.00 Modify | 0.0031452 | 0.0031452 | 0.0031452 | 0.0 | 0.01 Other | | 1.304 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 160 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2042960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2042960 -198.07617 -198.07617 15.589784 -38.351199 -0.45263237 85.573185 -198.07617 0 2043000 -198.07726 -198.07726 -0.59782377 -2.0398653 -0.65307827 0.89947223 -198.07726 0 2043100 -198.07734 -198.07734 -0.28710902 -0.095399974 -0.22760494 -0.53832215 -198.07734 0 2043200 -198.07735 -198.07735 0.18287322 -0.47560143 0.65404827 0.37017282 -198.07735 0 2043300 -198.07736 -198.07736 -0.12988266 -0.39883258 -0.27554264 0.28472725 -198.07736 0 2043400 -198.07736 -198.07736 0.62286648 0.97752154 1.003334 -0.11225605 -198.07736 0 2043500 -198.07736 -198.07736 0.18141603 0.30579453 0.29977858 -0.061325032 -198.07736 0 2043600 -198.07736 -198.07736 0.14114586 0.24396754 0.24704892 -0.0675789 -198.07736 0 2043700 -198.07736 -198.07736 0.087103853 0.043295818 0.042065215 0.17595053 -198.07736 0 2043800 -198.07736 -198.07736 -0.10064926 -0.046666129 -0.036717784 -0.21856388 -198.07736 0 2043900 -198.07736 -198.07736 0.018689541 -0.027638699 -0.1097807 0.19348802 -198.07736 0 2044000 -198.07736 -198.07736 0.13793617 0.058188343 0.065857029 0.28976313 -198.07736 0 2044100 -198.07736 -198.07736 -0.075286359 -0.15323096 -0.15326497 0.080636847 -198.07736 0 2044200 -198.07736 -198.07736 -0.096457354 -0.18406298 -0.18369726 0.078388176 -198.07736 0 2044300 -198.07736 -198.07736 -0.06801602 -0.14904052 -0.1489892 0.093981663 -198.07736 0 2044400 -198.07736 -198.07736 -0.076211685 -0.053364722 -0.053523224 -0.12174711 -198.07736 0 2044500 -198.07736 -198.07736 -0.064521707 -0.043636858 -0.043771394 -0.10615687 -198.07736 0 2044600 -198.07736 -198.07736 -0.060130442 -0.039137884 -0.039264257 -0.10198918 -198.07736 0 2044700 -198.07736 -198.07736 -0.016688228 0.0048253295 0.0047317473 -0.05962176 -198.07736 0 2044800 -198.07736 -198.07736 -0.00083571792 -0.00021285694 -0.0018267824 -0.00046751439 -198.07736 0 2044900 -198.07736 -198.07736 -0.0011706761 -0.0023625738 -0.00088806592 -0.00026138874 -198.07736 0 2045000 -198.07736 -198.07736 -0.0030906812 -0.0029670617 -0.0055925466 -0.00071243521 -198.07736 0 2045100 -198.07736 -198.07736 -8.9816358e-07 -2.2669113e-05 -3.493773e-06 2.3468395e-05 -198.07736 0 2045200 -198.07736 -198.07736 5.3245005e-07 -8.4705792e-06 9.5003656e-06 5.6756369e-07 -198.07736 0 2045300 -198.07736 -198.07736 -9.8569003e-09 -9.9528899e-09 -1.4112622e-08 -5.5051887e-09 -198.07736 0 2045400 -198.07736 -198.07736 2.388579e-10 1.9155867e-10 -4.4507558e-11 5.6952259e-10 -198.07736 0 2045407 -198.07736 -198.07736 1.3051609e-10 1.781839e-10 1.1767952e-10 9.5684841e-11 -198.07736 0 Loop time of 49.0263 on 1 procs for 2447 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.076174315 -198.077358581 -198.077358581 Force two-norm initial, final = 0.388534 1.30297e-12 Force max component initial, final = 0.348768 7.26495e-13 Final line search alpha, max atom move = 1 7.26495e-13 Iterations, force evaluations = 2447 4893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.315 | 45.315 | 45.315 | 0.0 | 92.43 Neigh | 0.89988 | 0.89988 | 0.89988 | 0.0 | 1.84 Comm | 0.81374 | 0.81374 | 0.81374 | 0.0 | 1.66 Output | 0.013383 | 0.013383 | 0.013383 | 0.0 | 0.03 Modify | 0.029653 | 0.029653 | 0.029653 | 0.0 | 0.06 Other | | 1.954 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 171 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 : 2045407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045407 -198.02189 -198.02189 17.071004 -51.202644 1.2766524 101.139 -198.02189 0 2045500 -198.0234 -198.0234 0.47990984 0.95263351 -0.68411206 1.1712081 -198.0234 0 2045600 -198.02343 -198.02343 0.52067532 0.14786657 1.321128 0.093031353 -198.02343 0 2045700 -198.02343 -198.02343 -0.12023326 -0.22297542 -0.18022271 0.04249836 -198.02343 0 2045800 -198.02343 -198.02343 -0.047902438 -0.0040587859 -0.021489469 -0.11815906 -198.02343 0 2045900 -198.02343 -198.02343 -0.1775277 -0.11263881 -0.082084855 -0.33785944 -198.02343 0 2046000 -198.02343 -198.02343 -0.14637831 -0.073551126 -0.10077156 -0.26481225 -198.02343 0 2046100 -198.02343 -198.02343 -0.13839483 -0.098467443 -0.074290733 -0.24242632 -198.02343 0 2046200 -198.02343 -198.02343 0.030340556 0.039920529 0.027507693 0.023593445 -198.02343 0 2046300 -198.02343 -198.02343 -0.0022595963 -0.0014025142 -0.0018348997 -0.003541375 -198.02343 0 2046400 -198.02343 -198.02343 0.0055094911 0.0077103742 0.0084092149 0.00040888429 -198.02343 0 2046500 -198.02343 -198.02343 -2.0739297e-05 -1.6446469e-05 -8.0819403e-06 -3.7689482e-05 -198.02343 0 2046600 -198.02343 -198.02343 -5.5022574e-08 2.7182914e-07 2.0653772e-07 -6.4343459e-07 -198.02343 0 2046676 -198.02343 -198.02343 1.8232162e-08 1.854366e-08 1.5713855e-08 2.043897e-08 -198.02343 0 Loop time of 25.7476 on 1 procs for 1269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.021886811 -198.023432433 -198.023432433 Force two-norm initial, final = 0.469082 1.57841e-10 Force max component initial, final = 0.412238 8.32909e-11 Final line search alpha, max atom move = 1 8.32909e-11 Iterations, force evaluations = 1269 2538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.561 | 23.561 | 23.561 | 0.0 | 91.51 Neigh | 0.79059 | 0.79059 | 0.79059 | 0.0 | 3.07 Comm | 0.45892 | 0.45892 | 0.45892 | 0.0 | 1.78 Output | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.00 Modify | 0.014953 | 0.014953 | 0.014953 | 0.0 | 0.06 Other | | 0.9219 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 148 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 : 2046676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046676 -197.96477 -197.96477 20.741519 -54.626124 5.0777627 111.77292 -197.96477 0 2046700 -197.96625 -197.96625 2.9011283 -1.20034 8.2515458 1.6521792 -197.96625 0 2046800 -197.96648 -197.96648 -3.382438 2.4146757 -11.153866 -1.4081238 -197.96648 0 2046900 -197.96653 -197.96653 0.025423108 2.3342326 -0.9703327 -1.2876306 -197.96653 0 2047000 -197.96653 -197.96653 0.39625459 0.56968481 0.31742345 0.3016555 -197.96653 0 2047100 -197.96653 -197.96653 0.11512804 0.20364933 0.19298379 -0.051249004 -197.96653 0 2047200 -197.96653 -197.96653 0.090711627 0.17574392 0.16846224 -0.072071287 -197.96653 0 2047300 -197.96653 -197.96653 0.066510788 0.13237895 0.13978839 -0.072634972 -197.96653 0 2047400 -197.96653 -197.96653 -0.045855132 0.014420988 -0.02311566 -0.12887072 -197.96653 0 2047500 -197.96653 -197.96653 -0.084413474 -0.043459465 -0.04422652 -0.16555444 -197.96653 0 2047600 -197.96653 -197.96653 -0.10627002 -0.069115417 -0.051995057 -0.19769959 -197.96653 0 2047700 -197.96653 -197.96653 -0.021311877 -0.058184053 -0.055205469 0.04945389 -197.96653 0 2047800 -197.96653 -197.96653 0.038940512 0.067701217 0.066647361 -0.017527043 -197.96653 0 2047887 -197.96653 -197.96653 0.0087427931 0.0052392099 0.023521046 -0.0025318767 -197.96653 0 Loop time of 25.296 on 1 procs for 1211 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.964768738 -197.966530915 -197.966530915 Force two-norm initial, final = 0.514827 0.000105058 Force max component initial, final = 0.455657 9.58951e-05 Final line search alpha, max atom move = 1 9.58951e-05 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.382 | 22.382 | 22.382 | 0.0 | 88.48 Neigh | 1.3178 | 1.3178 | 1.3178 | 0.0 | 5.21 Comm | 0.55702 | 0.55702 | 0.55702 | 0.0 | 2.20 Output | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.00 Modify | 0.010661 | 0.010661 | 0.010661 | 0.0 | 0.04 Other | | 1.028 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 246 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2047887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047887 -197.90848 -197.90848 19.163255 -56.365128 6.1052652 107.74963 -197.90848 0 2047900 -197.90981 -197.90981 13.395507 14.007536 5.8979606 20.281025 -197.90981 0 2048000 -197.9101 -197.9101 1.7182062 4.1045615 -2.9097582 3.9598152 -197.9101 0 2048100 -197.91013 -197.91013 -0.19506167 -1.0998421 -0.64887403 1.1635311 -197.91013 0 2048200 -197.91016 -197.91016 0.38422313 0.65856653 0.48329026 0.010812597 -197.91016 0 2048300 -197.91016 -197.91016 -0.33134012 -0.24528783 -0.58089096 -0.16784155 -197.91016 0 2048400 -197.91016 -197.91016 0.28990922 0.16659887 0.26544284 0.43768594 -197.91016 0 2048500 -197.91016 -197.91016 0.0079525228 0.22389236 -0.063634525 -0.13640027 -197.91016 0 2048600 -197.91016 -197.91016 -0.19289335 -0.15805756 -0.30025533 -0.12036716 -197.91016 0 2048700 -197.91016 -197.91016 0.044480538 -0.052065998 0.10452322 0.080984391 -197.91016 0 2048800 -197.91016 -197.91016 0.069427758 -0.087207968 -0.0027302315 0.29822147 -197.91016 0 2048900 -197.91016 -197.91016 0.17999064 0.068977898 0.074063581 0.39693045 -197.91016 0 2049000 -197.91016 -197.91016 0.14545558 0.24882949 0.28986784 -0.10233059 -197.91016 0 2049100 -197.91016 -197.91016 0.09570021 0.18993415 0.18370621 -0.086539726 -197.91016 0 2049200 -197.91016 -197.91016 0.067318105 0.15194553 0.12932491 -0.07931613 -197.91016 0 2049300 -197.91016 -197.91016 -0.080663408 -0.073770232 -0.074864962 -0.093355031 -197.91016 0 2049400 -197.91016 -197.91016 -0.03861825 -0.072177123 -0.070583551 0.026905924 -197.91016 0 2049500 -197.91016 -197.91016 -0.027372573 -0.055255697 -0.053900753 0.02703873 -197.91016 0 2049600 -197.91016 -197.91016 -0.036951437 -0.069006653 -0.066996806 0.025149149 -197.91016 0 2049700 -197.91016 -197.91016 0.0048718902 0.0033316674 0.0044447544 0.0068392488 -197.91016 0 2049800 -197.91016 -197.91016 0.0011336379 0.0026042193 -0.0068070457 0.0076037402 -197.91016 0 2049900 -197.91016 -197.91016 -0.00016218626 0.00032188331 -0.0013765463 0.00056810423 -197.91016 0 2050000 -197.91016 -197.91016 0.0015116436 0.0027457158 0.00031953919 0.0014696758 -197.91016 0 2050063 -197.91016 -197.91016 0.0001167618 0.00010259502 0.00010178863 0.00014590175 -197.91016 0 Loop time of 45.0249 on 1 procs for 2176 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.908480527 -197.910163884 -197.910163884 Force two-norm initial, final = 0.503716 1.30374e-06 Force max component initial, final = 0.43934 5.94775e-07 Final line search alpha, max atom move = 1 5.94775e-07 Iterations, force evaluations = 2176 4351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.867 | 40.867 | 40.867 | 0.0 | 90.77 Neigh | 1.7179 | 1.7179 | 1.7179 | 0.0 | 3.82 Comm | 0.7077 | 0.7077 | 0.7077 | 0.0 | 1.57 Output | 0.0010376 | 0.0010376 | 0.0010376 | 0.0 | 0.00 Modify | 0.016808 | 0.016808 | 0.016808 | 0.0 | 0.04 Other | | 1.714 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 352 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2050063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2050063 -197.85594 -197.85594 17.770337 -54.354182 5.7920338 101.87316 -197.85594 0 2050100 -197.85721 -197.85721 -0.63639074 -4.8399742 0.79739678 2.1334052 -197.85721 0 2050200 -197.85735 -197.85735 3.6834785 5.2645966 3.5995896 2.1862495 -197.85735 0 2050300 -197.8574 -197.8574 -0.24561762 -0.43788707 0.17845583 -0.47742161 -197.8574 0 2050400 -197.85741 -197.85741 0.11176175 0.11332182 0.2275205 -0.0055570822 -197.85741 0 2050500 -197.85741 -197.85741 0.028444118 -0.0047533992 0.011628675 0.078457077 -197.85741 0 2050600 -197.85741 -197.85741 0.097618166 0.041947097 0.032987229 0.21792017 -197.85741 0 2050700 -197.85741 -197.85741 0.10384227 0.048364487 0.048369305 0.21479303 -197.85741 0 2050800 -197.85741 -197.85741 0.0163276 -0.0013767376 -0.001971779 0.052331318 -197.85741 0 2050900 -197.85741 -197.85741 0.048864979 0.026770108 0.026848033 0.092976795 -197.85741 0 2051000 -197.85741 -197.85741 0.059051983 0.02908226 0.030473018 0.11760067 -197.85741 0 2051100 -197.85741 -197.85741 0.036566633 0.018877333 0.022144231 0.068678334 -197.85741 0 2051200 -197.85741 -197.85741 0.002088641 0.011833583 2.4534806e-05 -0.0055921944 -197.85741 0 2051300 -197.85741 -197.85741 -0.0012972956 -0.00050739779 -0.0015044166 -0.0018800725 -197.85741 0 2051400 -197.85741 -197.85741 -0.0027234133 -0.0013487166 -0.0032411659 -0.0035803575 -197.85741 0 2051500 -197.85741 -197.85741 -0.002873327 -0.0034265867 -0.0022780313 -0.002915363 -197.85741 0 2051600 -197.85741 -197.85741 -1.3087229e-08 -2.3879479e-07 3.2962638e-07 -1.3009328e-07 -197.85741 0 2051612 -197.85741 -197.85741 -2.5540874e-09 -2.5551831e-09 2.4371747e-09 -7.5442539e-09 -197.85741 0 Loop time of 32.2417 on 1 procs for 1549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.855944608 -197.857408358 -197.857408358 Force two-norm initial, final = 0.478167 7.55456e-10 Force max component initial, final = 0.415429 1.44063e-10 Final line search alpha, max atom move = 0.5 7.20313e-11 Iterations, force evaluations = 1549 3096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.019 | 29.019 | 29.019 | 0.0 | 90.01 Neigh | 1.3535 | 1.3535 | 1.3535 | 0.0 | 4.20 Comm | 0.51259 | 0.51259 | 0.51259 | 0.0 | 1.59 Output | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.00 Modify | 0.015444 | 0.015444 | 0.015444 | 0.0 | 0.05 Other | | 1.34 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 282 Dangerous builds = 214 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2051612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051612 -197.89247 -197.89247 -11.922801 3.1585698 27.832352 -66.759324 -197.89247 0 2051700 -197.89308 -197.89308 -2.0904322 -0.62189152 -2.9565069 -2.6928983 -197.89308 0 2051800 -197.89311 -197.89311 1.6145856 2.1391248 0.63293719 2.0716949 -197.89311 0 2051900 -197.89312 -197.89312 -0.40023297 -0.61532591 -0.3790193 -0.20635369 -197.89312 0 2052000 -197.89312 -197.89312 -0.21582121 -0.2870925 -0.291946 -0.068425112 -197.89312 0 2052100 -197.89312 -197.89312 0.11872556 0.032865909 0.052989279 0.2703215 -197.89312 0 2052200 -197.89312 -197.89312 -0.049100482 -0.012716331 -0.021759612 -0.1128255 -197.89312 0 2052300 -197.89312 -197.89312 -0.067936908 -0.032652983 -0.040413397 -0.13074434 -197.89312 0 2052400 -197.89312 -197.89312 0.034593708 0.015344072 0.020002256 0.068434797 -197.89312 0 2052500 -197.89312 -197.89312 0.0082271107 0.0048294694 0.0056174915 0.014234371 -197.89312 0 2052600 -197.89312 -197.89312 0.020146514 0.013434097 0.016122281 0.030883165 -197.89312 0 2052700 -197.89312 -197.89312 -0.00013870864 0.00088331337 0.0014715937 -0.002771033 -197.89312 0 2052800 -197.89312 -197.89312 0.0028275714 0.0018236513 0.0015398456 0.0051192174 -197.89312 0 2052900 -197.89312 -197.89312 2.2333778e-05 2.4688649e-05 1.863885e-05 2.3673835e-05 -197.89312 0 2052953 -197.89312 -197.89312 9.6584853e-09 -1.6152661e-07 -8.3189455e-08 2.7369152e-07 -197.89312 0 Loop time of 27.4541 on 1 procs for 1341 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.892470643 -197.893116916 -197.893116916 Force two-norm initial, final = 0.299783 6.38864e-09 Force max component initial, final = 0.272286 1.60206e-09 Final line search alpha, max atom move = 0.5 8.0103e-10 Iterations, force evaluations = 1341 2680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.832 | 24.832 | 24.832 | 0.0 | 90.45 Neigh | 0.92508 | 0.92508 | 0.92508 | 0.0 | 3.37 Comm | 0.49108 | 0.49108 | 0.49108 | 0.0 | 1.79 Output | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.00 Modify | 0.0028207 | 0.0028207 | 0.0028207 | 0.0 | 0.01 Other | | 1.203 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 170 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 : 2052953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2052953 -197.84728 -197.84728 14.439648 -51.675858 8.7151121 86.27969 -197.84728 0 2053000 -197.84828 -197.84828 -0.40343241 0.60314368 0.057090196 -1.8705311 -197.84828 0 2053100 -197.84833 -197.84833 0.43212756 0.46493997 0.063373189 0.76806953 -197.84833 0 2053200 -197.84834 -197.84834 0.54090377 2.0194784 1.0899389 -1.4867061 -197.84834 0 2053300 -197.84834 -197.84834 -0.16045864 -0.1614832 -0.1912571 -0.12863561 -197.84834 0 2053400 -197.84834 -197.84834 0.10753216 0.24866336 0.062641499 0.011291622 -197.84834 0 2053500 -197.84834 -197.84834 0.09010612 0.041316062 0.006116565 0.22288573 -197.84834 0 2053600 -197.84834 -197.84834 0.10363594 0.025207624 0.05620037 0.22949982 -197.84834 0 2053700 -197.84834 -197.84834 -0.027720167 -0.050983803 0.035790423 -0.06796712 -197.84834 0 2053800 -197.84834 -197.84834 0.05415537 0.12110329 0.095776769 -0.054413951 -197.84834 0 2053900 -197.84834 -197.84834 0.061775054 0.13109462 0.12384816 -0.069617624 -197.84834 0 2054000 -197.84834 -197.84834 0.049259556 0.10869063 0.11724659 -0.078158551 -197.84834 0 2054100 -197.84834 -197.84834 0.05015372 0.02563605 0.027769952 0.097055158 -197.84834 0 2054200 -197.84834 -197.84834 0.029674294 0.027243504 0.02724325 0.034536127 -197.84834 0 2054300 -197.84834 -197.84834 0.039580395 0.026783106 0.028311816 0.063646263 -197.84834 0 2054400 -197.84834 -197.84834 -0.00043482364 -0.012696681 -0.0023560409 0.013748251 -197.84834 0 2054500 -197.84834 -197.84834 -0.0022707312 -0.0085006325 -0.0012411703 0.0029296093 -197.84834 0 2054600 -197.84834 -197.84834 -0.0059762189 -0.0089976327 -0.0033175418 -0.0056134821 -197.84834 0 2054700 -197.84834 -197.84834 -0.00074894712 -0.00098259697 -0.00082841181 -0.00043583259 -197.84834 0 2054800 -197.84834 -197.84834 -3.1364328e-05 -0.00010586181 -2.9868738e-05 4.1637566e-05 -197.84834 0 2054900 -197.84834 -197.84834 -5.564216e-08 -1.443495e-07 -1.271103e-07 1.0453332e-07 -197.84834 0 2054903 -197.84834 -197.84834 -2.6509711e-07 -9.3613002e-07 2.2809578e-07 -8.7257095e-08 -197.84834 0 Loop time of 39.1538 on 1 procs for 1950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.847282412 -197.848337665 -197.848337665 Force two-norm initial, final = 0.417194 3.95353e-09 Force max component initial, final = 0.351863 3.81917e-09 Final line search alpha, max atom move = 1 3.81917e-09 Iterations, force evaluations = 1950 3900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.334 | 36.334 | 36.334 | 0.0 | 92.80 Neigh | 0.63491 | 0.63491 | 0.63491 | 0.0 | 1.62 Comm | 0.57423 | 0.57423 | 0.57423 | 0.0 | 1.47 Output | 0.00092101 | 0.00092101 | 0.00092101 | 0.0 | 0.00 Modify | 0.036693 | 0.036693 | 0.036693 | 0.0 | 0.09 Other | | 1.573 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 2054903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054903 -197.81036 -197.81036 12.656161 -41.360601 7.5303765 71.798707 -197.81036 0 2055000 -197.81105 -197.81105 -1.3474146 -3.0888457 -2.6551663 1.7017683 -197.81105 0 2055100 -197.81108 -197.81108 -0.41459991 -1.3253897 -0.49668286 0.57827282 -197.81108 0 2055200 -197.81108 -197.81108 0.13214881 0.29014572 -0.055453045 0.16175376 -197.81108 0 2055300 -197.81108 -197.81108 0.12951501 0.18856699 0.20799579 -0.0080177397 -197.81108 0 2055400 -197.81108 -197.81108 0.1066919 0.21918471 0.18095543 -0.080064438 -197.81108 0 2055500 -197.81108 -197.81108 0.08514976 0.18279473 0.17120847 -0.098553927 -197.81108 0 2055600 -197.81108 -197.81108 0.049523658 0.11877752 0.12569416 -0.095900706 -197.81108 0 2055700 -197.81108 -197.81108 0.035127213 0.015675366 -0.067064787 0.15677106 -197.81108 0 2055800 -197.81108 -197.81108 0.0014701898 -0.00010339728 -1.2278734e-05 0.0045262454 -197.81108 0 2055900 -197.81108 -197.81108 0.0034339797 0.0044316026 0.0017787076 0.004091629 -197.81108 0 2055940 -197.81108 -197.81108 -0.013734505 -0.016290818 -0.014666393 -0.010246304 -197.81108 0 Loop time of 21.9578 on 1 procs for 1037 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.810355801 -197.811083542 -197.811083542 Force two-norm initial, final = 0.343978 0.000100387 Force max component initial, final = 0.292847 6.64672e-05 Final line search alpha, max atom move = 1 6.64672e-05 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.222 | 19.222 | 19.222 | 0.0 | 87.54 Neigh | 1.4566 | 1.4566 | 1.4566 | 0.0 | 6.63 Comm | 0.4394 | 0.4394 | 0.4394 | 0.0 | 2.00 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0023179 | 0.0023179 | 0.0023179 | 0.0 | 0.01 Other | | 0.8367 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 242 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2055940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055940 -197.78254 -197.78254 10.480103 -30.815013 6.6606287 55.594692 -197.78254 0 2056000 -197.78295 -197.78295 1.4433317 1.3911678 2.2155464 0.72328087 -197.78295 0 2056100 -197.78296 -197.78296 -0.036110801 -0.69159677 -0.099078424 0.68234279 -197.78296 0 2056200 -197.78297 -197.78297 0.57491748 0.48620034 0.81692765 0.42162445 -197.78297 0 2056300 -197.78297 -197.78297 0.0097855253 -0.01613468 0.051661518 -0.0061702625 -197.78297 0 2056400 -197.78297 -197.78297 0.033176306 -0.088116154 0.046479941 0.14116513 -197.78297 0 2056500 -197.78297 -197.78297 0.081690167 0.035660523 0.046912868 0.16249711 -197.78297 0 2056600 -197.78297 -197.78297 0.054082206 0.043345739 0.043813743 0.075087135 -197.78297 0 2056700 -197.78297 -197.78297 0.0093011772 0.027735974 0.017739795 -0.017572237 -197.78297 0 2056800 -197.78297 -197.78297 0.020251181 0.04657324 0.059707762 -0.045527458 -197.78297 0 2056900 -197.78297 -197.78297 0.014202748 0.022844996 0.037908567 -0.01814532 -197.78297 0 2057000 -197.78297 -197.78297 0.00059523072 -0.0067044895 0.0090804001 -0.00059021838 -197.78297 0 2057100 -197.78297 -197.78297 -0.0042251025 -0.0051462271 -0.0041716087 -0.0033574716 -197.78297 0 2057200 -197.78297 -197.78297 -0.0012795373 -0.0005803899 -0.00089175966 -0.0023664622 -197.78297 0 2057231 -197.78297 -197.78297 0.0016987772 0.00094038128 0.0021374174 0.0020185329 -197.78297 0 Loop time of 26.0933 on 1 procs for 1291 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.782544759 -197.782966915 -197.782966915 Force two-norm initial, final = 0.264183 1.51424e-05 Force max component initial, final = 0.226785 8.71942e-06 Final line search alpha, max atom move = 1 8.71942e-06 Iterations, force evaluations = 1291 2582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.212 | 24.212 | 24.212 | 0.0 | 92.79 Neigh | 0.55242 | 0.55242 | 0.55242 | 0.0 | 2.12 Comm | 0.37092 | 0.37092 | 0.37092 | 0.0 | 1.42 Output | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.00 Modify | 0.014981 | 0.014981 | 0.014981 | 0.0 | 0.06 Other | | 0.9424 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2057231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057231 -197.76481 -197.76481 6.9660809 -18.588634 3.9401556 35.546721 -197.76481 0 2057300 -197.76498 -197.76498 0.35321664 1.0667254 -0.036130515 0.029055004 -197.76498 0 2057400 -197.76499 -197.76499 -0.3440694 -0.47103231 -0.16777576 -0.39340012 -197.76499 0 2057500 -197.76499 -197.76499 -0.0053859419 -0.023345897 -0.050793906 0.057981976 -197.76499 0 2057600 -197.76499 -197.76499 -0.011552846 -0.043929286 -0.0047113999 0.013982147 -197.76499 0 2057700 -197.76499 -197.76499 -0.05161742 -0.07610089 -0.069244977 -0.0095063938 -197.76499 0 2057800 -197.76499 -197.76499 -0.051763529 -0.099441225 -0.076087262 0.0202379 -197.76499 0 2057900 -197.76499 -197.76499 -0.025411015 -0.053413046 -0.038912 0.016092001 -197.76499 0 2058000 -197.76499 -197.76499 0.0074541587 0.0099047235 -0.0017378612 0.014195614 -197.76499 0 2058100 -197.76499 -197.76499 0.00011881072 0.0025818105 0.0011711718 -0.0033965501 -197.76499 0 2058200 -197.76499 -197.76499 0.00033354012 0.001505483 -0.0016083604 0.0011034977 -197.76499 0 2058248 -197.76499 -197.76499 0.0010874536 -0.00054091421 0.0021707609 0.001632514 -197.76499 0 Loop time of 20.5307 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.764811697 -197.764988651 -197.764988651 Force two-norm initial, final = 0.166722 1.7373e-05 Force max component initial, final = 0.14502 8.85639e-06 Final line search alpha, max atom move = 1 8.85639e-06 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.881 | 18.881 | 18.881 | 0.0 | 91.96 Neigh | 0.49195 | 0.49195 | 0.49195 | 0.0 | 2.40 Comm | 0.3076 | 0.3076 | 0.3076 | 0.0 | 1.50 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.010357 | 0.010357 | 0.010357 | 0.0 | 0.05 Other | | 0.8394 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 2058248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058248 -197.75777 -197.75777 1.4200826 -10.511237 0.99361155 13.777873 -197.75777 0 2058300 -197.75779 -197.75779 0.73268395 1.7356584 0.080611078 0.3817824 -197.75779 0 2058400 -197.7578 -197.7578 0.066425642 0.065274736 0.041978453 0.092023738 -197.7578 0 2058500 -197.7578 -197.7578 0.078831462 0.04930324 0.032520281 0.15467086 -197.7578 0 2058600 -197.7578 -197.7578 0.0013059174 -0.00058120782 -0.0027564691 0.0072554292 -197.7578 0 2058700 -197.7578 -197.7578 0.058133861 0.013176976 0.04101498 0.12020963 -197.7578 0 2058800 -197.7578 -197.7578 0.04405571 0.022523665 0.035400366 0.0742431 -197.7578 0 2058900 -197.7578 -197.7578 0.040390156 0.022192372 0.029660052 0.069318044 -197.7578 0 2059000 -197.7578 -197.7578 0.029161894 0.021618418 0.0050083508 0.060858914 -197.7578 0 2059100 -197.7578 -197.7578 -0.0010786219 -0.001384452 -0.00078416198 -0.0010672515 -197.7578 0 2059200 -197.7578 -197.7578 0.00038310559 0.00053280677 0.0039482427 -0.0033317327 -197.7578 0 2059300 -197.7578 -197.7578 -0.00010571473 -0.0005014632 0.00059531034 -0.00041099133 -197.7578 0 2059315 -197.7578 -197.7578 -2.3966405e-07 3.5164328e-05 5.1317117e-05 -8.7200438e-05 -197.7578 0 Loop time of 21.1137 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.757765282 -197.757796599 -197.757796599 Force two-norm initial, final = 0.0717737 1.56743e-06 Force max component initial, final = 0.0562138 3.55768e-07 Final line search alpha, max atom move = 0.5 1.77884e-07 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.787 | 19.787 | 19.787 | 0.0 | 93.72 Neigh | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.57 Comm | 0.29741 | 0.29741 | 0.29741 | 0.0 | 1.41 Output | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.00 Modify | 0.0023012 | 0.0023012 | 0.0023012 | 0.0 | 0.01 Other | | 0.9052 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 2059315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059315 -197.76159 -197.76159 -0.60634245 5.5491411 -0.69778489 -6.6703835 -197.76159 0 2059400 -197.7616 -197.7616 -0.0057597742 0.0027477551 -0.01818768 -0.0018393976 -197.7616 0 2059500 -197.7616 -197.7616 0.099849719 0.03505571 0.044268006 0.22022544 -197.7616 0 2059600 -197.7616 -197.7616 0.072808698 0.049742665 0.053703458 0.11497997 -197.7616 0 2059700 -197.7616 -197.7616 0.029640865 -0.079353483 -0.064251018 0.2325271 -197.7616 0 2059800 -197.7616 -197.7616 -0.020261374 -0.042569193 -0.037924258 0.019709329 -197.7616 0 2059900 -197.7616 -197.7616 -0.0042222624 -0.0042705136 -0.0046089574 -0.0037873161 -197.7616 0 2059948 -197.7616 -197.7616 -0.00066176569 -5.7957196e-05 -0.00028622552 -0.0016411144 -197.7616 0 Loop time of 12.556 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.761586405 -197.761597912 -197.761597912 Force two-norm initial, final = 0.0362014 9.99987e-06 Force max component initial, final = 0.0272157 6.69598e-06 Final line search alpha, max atom move = 1 6.69598e-06 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.726 | 11.726 | 11.726 | 0.0 | 93.39 Neigh | 0.12315 | 0.12315 | 0.12315 | 0.0 | 0.98 Comm | 0.16667 | 0.16667 | 0.16667 | 0.0 | 1.33 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.013519 | 0.013519 | 0.013519 | 0.0 | 0.11 Other | | 0.5268 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2059948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059948 -197.77614 -197.77614 -4.8134059 15.112669 -1.6993374 -27.853549 -197.77614 0 2060000 -197.77624 -197.77624 0.50194557 0.69632135 0.60340204 0.20611331 -197.77624 0 2060100 -197.77625 -197.77625 0.19714214 0.064911806 -0.09050899 0.61702361 -197.77625 0 2060200 -197.77625 -197.77625 -0.037517641 0.12119897 -0.021755542 -0.21199635 -197.77625 0 2060300 -197.77625 -197.77625 -0.0079617029 -0.00039346354 -0.0015799504 -0.021911695 -197.77625 0 2060400 -197.77625 -197.77625 -0.072119553 -0.1316523 -0.12600241 0.041296047 -197.77625 0 2060500 -197.77625 -197.77625 -0.034310801 -0.073816278 -0.069247556 0.04013143 -197.77625 0 2060600 -197.77625 -197.77625 -0.036775216 -0.055330323 -0.053159941 -0.0018353843 -197.77625 0 2060700 -197.77625 -197.77625 0.015954123 -0.0025521304 -0.0016730203 0.05208752 -197.77625 0 2060800 -197.77625 -197.77625 -0.0061819278 -0.0155567 -0.0023688002 -0.00062028284 -197.77625 0 2060815 -197.77625 -197.77625 -0.0021827582 -0.0010274668 0.0058080399 -0.011328848 -197.77625 0 Loop time of 17.4153 on 1 procs for 867 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.776138524 -197.77625031 -197.77625031 Force two-norm initial, final = 0.131297 5.81175e-05 Force max component initial, final = 0.113644 4.62241e-05 Final line search alpha, max atom move = 1 4.62241e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.222 | 16.222 | 16.222 | 0.0 | 93.15 Neigh | 0.19454 | 0.19454 | 0.19454 | 0.0 | 1.12 Comm | 0.2523 | 0.2523 | 0.2523 | 0.0 | 1.45 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0018961 | 0.0018961 | 0.0018961 | 0.0 | 0.01 Other | | 0.744 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 2060815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2060815 -197.80092 -197.80092 -9.2837811 25.299854 -4.911413 -48.239785 -197.80092 0 2060900 -197.80124 -197.80124 -0.0032510611 3.9276034 -0.21188282 -3.7254738 -197.80124 0 2061000 -197.80124 -197.80124 -0.03746187 -0.051232056 -0.0096166099 -0.051536945 -197.80124 0 2061100 -197.80124 -197.80124 -0.013679631 0.018725771 -0.01022349 -0.049541176 -197.80124 0 2061200 -197.80124 -197.80124 0.043374722 0.026469665 0.012668495 0.090986006 -197.80124 0 2061300 -197.80124 -197.80124 0.056188743 0.051330088 0.044084943 0.073151197 -197.80124 0 2061400 -197.80124 -197.80124 0.048217195 0.035062518 0.031154652 0.078434414 -197.80124 0 2061500 -197.80124 -197.80124 0.01467608 0.006205479 0.0040291991 0.033793561 -197.80124 0 2061600 -197.80124 -197.80124 -0.00050101503 0.0030272643 0.0020796361 -0.0066099455 -197.80124 0 2061700 -197.80124 -197.80124 -2.0808122e-05 0.0018342598 0.00099247693 -0.0028891611 -197.80124 0 2061800 -197.80124 -197.80124 0.00017336204 0.0014280712 0.00092845635 -0.0018364415 -197.80124 0 2061845 -197.80124 -197.80124 0.0010581004 0.0004404295 0.00060577086 0.0021281007 -197.80124 0 Loop time of 21.0353 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.800919427 -197.801244452 -197.801244452 Force two-norm initial, final = 0.22614 1.12112e-05 Force max component initial, final = 0.19681 8.68284e-06 Final line search alpha, max atom move = 1 8.68284e-06 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.446 | 19.446 | 19.446 | 0.0 | 92.45 Neigh | 0.53562 | 0.53562 | 0.53562 | 0.0 | 2.55 Comm | 0.33603 | 0.33603 | 0.33603 | 0.0 | 1.60 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.0022118 | 0.0022118 | 0.0022118 | 0.0 | 0.01 Other | | 0.7147 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 116 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2061845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061845 -197.83509 -197.83509 -10.349236 37.373593 -4.9182152 -63.503086 -197.83509 0 2061900 -197.83565 -197.83565 0.77986518 1.20853 1.2088348 -0.077769232 -197.83565 0 2062000 -197.83568 -197.83568 -0.21881422 -0.24171901 -0.12541844 -0.28930523 -197.83568 0 2062100 -197.83568 -197.83568 -0.01250897 0.016769789 -0.46954773 0.41525103 -197.83568 0 2062200 -197.83568 -197.83568 -0.17450099 -0.13306454 -0.022704668 -0.36773376 -197.83568 0 2062300 -197.83568 -197.83568 -0.11123736 -0.056143534 -0.044276849 -0.23329169 -197.83568 0 2062400 -197.83568 -197.83568 0.027956208 0.26322895 -0.14418075 -0.035179571 -197.83568 0 2062500 -197.83568 -197.83568 0.071643913 0.024761395 0.057340919 0.13282943 -197.83568 0 2062600 -197.83568 -197.83568 -0.073652642 -0.0051003251 -0.073644184 -0.14221342 -197.83568 0 2062700 -197.83568 -197.83568 -0.058613489 -0.034032738 -0.051927119 -0.089880611 -197.83568 0 2062800 -197.83568 -197.83568 -0.057804164 -0.03891886 -0.048025236 -0.086468396 -197.83568 0 2062900 -197.83568 -197.83568 0.044020219 0.036067872 0.049168138 0.046824647 -197.83568 0 2063000 -197.83568 -197.83568 -0.0088958555 -0.0069646195 -0.0042289654 -0.015493982 -197.83568 0 2063100 -197.83568 -197.83568 0.019169049 0.024812837 0.022215361 0.010478949 -197.83568 0 2063200 -197.83568 -197.83568 -0.010449457 -0.030875305 -0.0086695081 0.0081964409 -197.83568 0 2063300 -197.83568 -197.83568 -0.018116801 -0.0059333576 -0.0071037485 -0.041313296 -197.83568 0 2063382 -197.83568 -197.83568 -5.2905335e-06 -0.00014758953 8.700156e-05 4.4716365e-05 -197.83568 0 Loop time of 31.1162 on 1 procs for 1537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.835086601 -197.835680964 -197.835680964 Force two-norm initial, final = 0.305367 4.89367e-06 Force max component initial, final = 0.259056 1.40436e-06 Final line search alpha, max atom move = 0.5 7.0218e-07 Iterations, force evaluations = 1537 3074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.851 | 28.851 | 28.851 | 0.0 | 92.72 Neigh | 0.66742 | 0.66742 | 0.66742 | 0.0 | 2.14 Comm | 0.44878 | 0.44878 | 0.44878 | 0.0 | 1.44 Output | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.00 Modify | 0.015495 | 0.015495 | 0.015495 | 0.0 | 0.05 Other | | 1.132 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2063382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063382 -197.87726 -197.87726 -13.656134 45.39174 -7.2250244 -79.135118 -197.87726 0 2063400 -197.87801 -197.87801 23.486309 20.385044 21.286957 28.786924 -197.87801 0 2063500 -197.87816 -197.87816 0.76066812 0.95830038 -0.46609426 1.7897982 -197.87816 0 2063600 -197.87817 -197.87817 -0.0019886487 -0.00099496822 0.66265966 -0.66763064 -197.87817 0 2063700 -197.87817 -197.87817 -0.095507928 0.015102164 -0.0038780719 -0.29774788 -197.87817 0 2063800 -197.87818 -197.87818 -0.10259754 -0.017760739 -0.025995092 -0.2640368 -197.87818 0 2063900 -197.87818 -197.87818 0.11971704 0.12314897 0.15354103 0.082461123 -197.87818 0 2064000 -197.87818 -197.87818 0.087214057 -0.017916424 0.04778248 0.23177611 -197.87818 0 2064100 -197.87818 -197.87818 0.065298863 0.081398854 0.083576487 0.030921247 -197.87818 0 2064200 -197.87818 -197.87818 0.048877993 0.10102586 0.094953775 -0.049345653 -197.87818 0 2064300 -197.87818 -197.87818 0.024192326 0.062888905 0.058596756 -0.048908683 -197.87818 0 2064400 -197.87818 -197.87818 0.0093671667 0.052218805 0.048407039 -0.072524343 -197.87818 0 2064500 -197.87818 -197.87818 0.022633195 0.011549521 0.012507119 0.043842946 -197.87818 0 2064600 -197.87818 -197.87818 0.017665845 0.011019742 0.011081606 0.030896188 -197.87818 0 2064700 -197.87818 -197.87818 0.0075472882 0.0069361813 0.006755388 0.0089502952 -197.87818 0 2064708 -197.87818 -197.87818 0.0017042598 0.0021046856 0.0018901878 0.0011179058 -197.87818 0 Loop time of 26.9779 on 1 procs for 1326 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.877256657 -197.878175909 -197.878175909 Force two-norm initial, final = 0.378302 1.51193e-05 Force max component initial, final = 0.322789 8.58189e-06 Final line search alpha, max atom move = 0.5 4.29095e-06 Iterations, force evaluations = 1326 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.673 | 24.673 | 24.673 | 0.0 | 91.46 Neigh | 0.72291 | 0.72291 | 0.72291 | 0.0 | 2.68 Comm | 0.42915 | 0.42915 | 0.42915 | 0.0 | 1.59 Output | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.00 Modify | 0.015119 | 0.015119 | 0.015119 | 0.0 | 0.06 Other | | 1.137 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2064708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064708 -197.9257 -197.9257 -16.335427 51.047643 -9.7904573 -90.263468 -197.9257 0 2064800 -197.92684 -197.92684 -0.72933599 -3.4307757 -0.3246063 1.567374 -197.92684 0 2064900 -197.9269 -197.9269 4.2792665 1.4423239 2.7839103 8.6115653 -197.9269 0 2065000 -197.92691 -197.92691 -0.048657388 -0.33124158 0.23958402 -0.054314599 -197.92691 0 2065100 -197.92691 -197.92691 0.090951669 0.16771803 0.075292958 0.029844019 -197.92691 0 2065200 -197.92691 -197.92691 0.078788075 -0.044798188 0.055493102 0.22566931 -197.92691 0 2065300 -197.92691 -197.92691 -0.057640857 -0.010720856 -0.050932009 -0.11126971 -197.92691 0 2065400 -197.92691 -197.92691 -0.092950775 -0.035070551 -0.11090735 -0.13287442 -197.92691 0 2065500 -197.92691 -197.92691 0.035000829 0.021032172 0.015580487 0.068389828 -197.92691 0 2065600 -197.92691 -197.92691 0.03284464 0.015685134 0.021436874 0.061411913 -197.92691 0 2065700 -197.92691 -197.92691 0.031198021 0.019090433 0.018046588 0.056457041 -197.92691 0 2065800 -197.92691 -197.92691 0.018316204 0.01032404 0.011519479 0.033105095 -197.92691 0 2065900 -197.92691 -197.92691 0.023115969 0.013231172 0.014443857 0.041672879 -197.92691 0 2066000 -197.92691 -197.92691 -0.00019411614 -0.00079961936 -0.0013002204 0.0015174913 -197.92691 0 2066008 -197.92691 -197.92691 -4.2992862e-06 -5.0548757e-05 -8.7444923e-07 3.8525348e-05 -197.92691 0 Loop time of 27.1964 on 1 procs for 1300 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.925696145 -197.926913546 -197.926913546 Force two-norm initial, final = 0.430561 3.56951e-06 Force max component initial, final = 0.368134 6.83497e-07 Final line search alpha, max atom move = 0.5 3.41749e-07 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.053 | 24.053 | 24.053 | 0.0 | 88.44 Neigh | 1.4373 | 1.4373 | 1.4373 | 0.0 | 5.28 Comm | 0.50133 | 0.50133 | 0.50133 | 0.0 | 1.84 Output | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.00 Modify | 0.0028036 | 0.0028036 | 0.0028036 | 0.0 | 0.01 Other | | 1.201 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 262 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2066008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066008 -197.97805 -197.97805 -17.454249 52.800282 -9.8419599 -95.321069 -197.97805 0 2066100 -197.97938 -197.97938 -0.22018317 1.8736791 4.1227554 -6.656984 -197.97938 0 2066200 -197.97946 -197.97946 1.5855689 4.0742615 -3.185855 3.8683001 -197.97946 0 2066300 -197.97948 -197.97948 -0.16429197 -0.1259734 -0.18386339 -0.18303913 -197.97948 0 2066400 -197.97948 -197.97948 0.18180526 0.25129867 0.29013445 0.003982669 -197.97948 0 2066500 -197.97948 -197.97948 0.095378381 0.18021132 0.16478533 -0.058861508 -197.97948 0 2066600 -197.97948 -197.97948 0.061789542 0.11129489 0.11226932 -0.03819558 -197.97948 0 2066700 -197.97948 -197.97948 -0.012572795 0.03010513 0.055534113 -0.12335763 -197.97948 0 2066800 -197.97948 -197.97948 -0.045431701 -0.08421082 -0.086966187 0.034881905 -197.97948 0 2066900 -197.97948 -197.97948 -0.056938204 -0.11170494 -0.11573435 0.056624681 -197.97948 0 2067000 -197.97948 -197.97948 -0.065053883 -0.037416009 -0.038699968 -0.11904567 -197.97948 0 2067100 -197.97948 -197.97948 -0.054247438 -0.011266974 -0.03507117 -0.11640417 -197.97948 0 2067200 -197.97948 -197.97948 -0.073206778 -0.041770612 -0.02714005 -0.15070967 -197.97948 0 2067300 -197.97948 -197.97948 -0.070595331 -0.034350534 -0.038720163 -0.1387153 -197.97948 0 2067400 -197.97948 -197.97948 -0.07481271 -0.0464356 -0.036861769 -0.14114076 -197.97948 0 2067500 -197.97948 -197.97948 0.062361464 0.0400547 0.037377611 0.10965208 -197.97948 0 2067600 -197.97948 -197.97948 0.024096973 0.018958175 0.019087422 0.034245323 -197.97948 0 2067700 -197.97948 -197.97948 0.07581609 0.03896271 0.040970791 0.14751477 -197.97948 0 2067800 -197.97948 -197.97948 -0.017966432 -0.02382108 -0.0052410672 -0.024837147 -197.97948 0 2067900 -197.97948 -197.97948 0.0025569743 0.012690957 -0.009948304 0.0049282695 -197.97948 0 2068000 -197.97948 -197.97948 -0.0019307886 -0.0038109453 0.00049522822 -0.0024766488 -197.97948 0 2068100 -197.97948 -197.97948 0.003181891 0.002868786 0.0039067824 0.0027701046 -197.97948 0 2068187 -197.97948 -197.97948 -3.3770136e-06 -5.9461903e-06 -4.8883358e-07 -3.696017e-06 -197.97948 0 Loop time of 44.4623 on 1 procs for 2179 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.978054181 -197.979480373 -197.979480373 Force two-norm initial, final = 0.452475 3.0565e-07 Force max component initial, final = 0.388701 8.58304e-08 Final line search alpha, max atom move = 0.5 4.29152e-08 Iterations, force evaluations = 2179 4357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.925 | 40.925 | 40.925 | 0.0 | 92.04 Neigh | 1.1682 | 1.1682 | 1.1682 | 0.0 | 2.63 Comm | 0.6145 | 0.6145 | 0.6145 | 0.0 | 1.38 Output | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.00 Modify | 0.02901 | 0.02901 | 0.02901 | 0.0 | 0.07 Other | | 1.725 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 266 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2068187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068187 -198.03139 -198.03139 -17.101122 54.155357 -9.4570914 -96.001632 -198.03139 0 2068200 -198.03253 -198.03253 10.831404 5.6748226 22.416833 4.4025566 -198.03253 0 2068300 -198.03283 -198.03283 -3.5677791 -6.4195842 -4.9513591 0.66760612 -198.03283 0 2068400 -198.03285 -198.03285 0.36622337 0.51631605 0.549142 0.033212063 -198.03285 0 2068500 -198.03286 -198.03286 -0.17107858 -0.33041679 -0.33211866 0.14929973 -198.03286 0 2068600 -198.03286 -198.03286 -0.05326833 -0.10650533 -0.084539111 0.031239447 -198.03286 0 2068700 -198.03286 -198.03286 -0.094231253 -0.18562053 -0.18542467 0.088351448 -198.03286 0 2068800 -198.03286 -198.03286 -0.092173789 -0.18997425 -0.19302412 0.10647701 -198.03286 0 2068900 -198.03286 -198.03286 -0.069126811 -0.23533277 -0.18270009 0.21065243 -198.03286 0 2069000 -198.03286 -198.03286 -0.016121868 -0.023910809 -0.040017404 0.015562607 -198.03286 0 2069100 -198.03286 -198.03286 -0.020907589 0.01149527 -0.065427623 -0.0087904137 -198.03286 0 2069200 -198.03286 -198.03286 0.0042658896 0.006643053 -0.0052776829 0.011432299 -198.03286 0 2069300 -198.03286 -198.03286 -0.00062370379 0.0074419648 -0.0023747451 -0.0069383311 -198.03286 0 2069400 -198.03286 -198.03286 -8.4940843e-05 -0.00026598241 -0.00030420944 0.00031536932 -198.03286 0 2069500 -198.03286 -198.03286 0.0027721219 8.6401203e-05 0.0079047385 0.00032522602 -198.03286 0 2069571 -198.03286 -198.03286 -0.00035803699 -0.00055694398 -0.00026962663 -0.00024754037 -198.03286 0 Loop time of 28.5526 on 1 procs for 1384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.031386214 -198.032857686 -198.032857686 Force two-norm initial, final = 0.45742 3.0447e-06 Force max component initial, final = 0.391415 2.26966e-06 Final line search alpha, max atom move = 1 2.26966e-06 Iterations, force evaluations = 1384 2768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.725 | 25.725 | 25.725 | 0.0 | 90.10 Neigh | 1.1927 | 1.1927 | 1.1927 | 0.0 | 4.18 Comm | 0.49535 | 0.49535 | 0.49535 | 0.0 | 1.73 Output | 0.012894 | 0.012894 | 0.012894 | 0.0 | 0.05 Modify | 0.01112 | 0.01112 | 0.01112 | 0.0 | 0.04 Other | | 1.116 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 224 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2069571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069571 -198.08207 -198.08207 -16.838418 49.667041 -7.9757423 -92.206553 -198.08207 0 2069600 -198.08326 -198.08326 -4.2190775 -5.0078407 2.5867113 -10.236103 -198.08326 0 2069700 -198.0834 -198.0834 0.63455239 -0.86912618 2.883361 -0.11057767 -198.0834 0 2069800 -198.08341 -198.08341 0.46135734 -0.54087962 0.53548887 1.3894628 -198.08341 0 2069900 -198.08342 -198.08342 -0.13034821 -0.0025997796 -0.038095372 -0.35034949 -198.08342 0 2070000 -198.08342 -198.08342 0.15827678 0.086857528 0.048733692 0.33923913 -198.08342 0 2070100 -198.08342 -198.08342 0.17451842 0.062280161 0.08959223 0.37168288 -198.08342 0 2070200 -198.08342 -198.08342 -0.45190057 -0.35616638 -0.35762223 -0.64191311 -198.08342 0 2070300 -198.08342 -198.08342 -0.55345405 -0.051692122 -0.88546908 -0.72320096 -198.08342 0 2070400 -198.08342 -198.08342 0.097838997 0.18441102 0.17395134 -0.064845373 -198.08342 0 2070500 -198.08342 -198.08342 0.079059324 0.15288034 0.15563032 -0.071332692 -198.08342 0 2070600 -198.08342 -198.08342 0.075820607 0.15051236 0.14938619 -0.072436728 -198.08342 0 2070700 -198.08342 -198.08342 0.11180496 0.039412763 0.082421839 0.21358028 -198.08342 0 2070800 -198.08342 -198.08342 -0.02546908 0.067821462 -0.047712508 -0.096516192 -198.08342 0 2070900 -198.08342 -198.08342 0.0046451016 -0.0093534603 -0.0076609037 0.030949669 -198.08342 0 2071000 -198.08342 -198.08342 -0.0099789379 -0.01192982 -0.0041310145 -0.013875979 -198.08342 0 2071100 -198.08342 -198.08342 -0.006582914 -0.0088833559 -0.0033495873 -0.0075157988 -198.08342 0 2071200 -198.08342 -198.08342 0.0010953784 0.0032687424 0.0025129324 -0.0024955397 -198.08342 0 2071300 -198.08342 -198.08342 0.0011536666 0.00225314 0.003210772 -0.0020029122 -198.08342 0 2071400 -198.08342 -198.08342 -0.0016311052 -0.0039863951 -0.0038048772 0.0028979566 -198.08342 0 2071500 -198.08342 -198.08342 0.0050820742 0.0055212339 0.0064215367 0.003303452 -198.08342 0 2071600 -198.08342 -198.08342 -0.0020964863 -0.00092409762 0.00095073097 -0.0063160924 -198.08342 0 2071700 -198.08342 -198.08342 -4.6914477e-06 -0.00053427338 0.00015832863 0.0003618704 -198.08342 0 2071800 -198.08342 -198.08342 -1.2437522e-07 3.0480588e-06 3.2906657e-06 -6.7118502e-06 -198.08342 0 2071900 -198.08342 -198.08342 -1.895549e-07 -3.5421326e-07 -3.4274434e-08 -1.8017699e-07 -198.08342 0 2072000 -198.08342 -198.08342 -3.879387e-09 -3.8063755e-10 -1.1470318e-08 2.1279423e-10 -198.08342 0 2072100 -198.08342 -198.08342 2.5945687e-09 3.3090382e-09 1.4495773e-09 3.0250907e-09 -198.08342 0 2072133 -198.08342 -198.08342 1.07194e-09 1.5085988e-09 9.7043548e-10 7.367858e-10 -198.08342 0 Loop time of 51.4796 on 1 procs for 2562 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.082070726 -198.083417796 -198.083417796 Force two-norm initial, final = 0.434213 9.74597e-12 Force max component initial, final = 0.37588 6.14687e-12 Final line search alpha, max atom move = 1 6.14687e-12 Iterations, force evaluations = 2562 5124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.703 | 47.703 | 47.703 | 0.0 | 92.66 Neigh | 0.89214 | 0.89214 | 0.89214 | 0.0 | 1.73 Comm | 0.77994 | 0.77994 | 0.77994 | 0.0 | 1.52 Output | 0.013486 | 0.013486 | 0.013486 | 0.0 | 0.03 Modify | 0.0053265 | 0.0053265 | 0.0053265 | 0.0 | 0.01 Other | | 2.085 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 174 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 : 2072133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072133 -198.12621 -198.12621 -13.589354 42.703808 -5.4083161 -78.063553 -198.12621 0 2072200 -198.12715 -198.12715 -3.3736952 -2.8138159 -6.661881 -0.6453886 -198.12715 0 2072300 -198.1272 -198.1272 0.39917818 -1.7603528 -0.20678764 3.164675 -198.1272 0 2072400 -198.12721 -198.12721 1.1378096 1.6630643 1.1634415 0.58692308 -198.12721 0 2072500 -198.12721 -198.12721 -0.31968955 -0.31262938 -0.44577566 -0.20066361 -198.12721 0 2072600 -198.12721 -198.12721 0.0748428 0.19594447 0.24619363 -0.21760971 -198.12721 0 2072700 -198.12721 -198.12721 0.20857146 0.37892411 0.32236772 -0.075577464 -198.12721 0 2072800 -198.12722 -198.12722 -0.10291318 -0.15820526 0.12178415 -0.27231843 -198.12722 0 2072900 -198.12722 -198.12722 -0.02977441 -0.061844121 0.079506514 -0.10698562 -198.12722 0 2073000 -198.12722 -198.12722 -0.078686898 -0.035953708 -0.044194324 -0.15591266 -198.12722 0 2073100 -198.12722 -198.12722 -0.09534218 -0.05107578 -0.045326209 -0.18962455 -198.12722 0 2073200 -198.12722 -198.12722 0.052013895 0.085456744 0.077056384 -0.0064714425 -198.12722 0 2073300 -198.12722 -198.12722 0.068480895 0.074104752 0.07547052 0.055867413 -198.12722 0 2073400 -198.12722 -198.12722 0.080533906 0.10449912 0.10313315 0.033969451 -198.12722 0 2073500 -198.12722 -198.12722 0.0007604183 -0.0038215479 -0.0048333864 0.010936189 -198.12722 0 2073600 -198.12722 -198.12722 -0.0026665791 -0.0010804875 -0.0072025341 0.00028328416 -198.12722 0 2073700 -198.12722 -198.12722 -0.0005885582 -0.00081585564 -0.0023479154 0.0013980964 -198.12722 0 2073800 -198.12722 -198.12722 -0.0020235498 -0.0015281347 0.00010258606 -0.0046451008 -198.12722 0 2073841 -198.12722 -198.12722 0.0028686132 0.0030832989 0.0002461518 0.0052763889 -198.12722 0 Loop time of 35.0716 on 1 procs for 1708 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.126212106 -198.127216082 -198.127216082 Force two-norm initial, final = 0.368671 2.76886e-05 Force max component initial, final = 0.318172 2.15095e-05 Final line search alpha, max atom move = 1 2.15095e-05 Iterations, force evaluations = 1708 3416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.832 | 31.832 | 31.832 | 0.0 | 90.76 Neigh | 1.3197 | 1.3197 | 1.3197 | 0.0 | 3.76 Comm | 0.5329 | 0.5329 | 0.5329 | 0.0 | 1.52 Output | 0.012971 | 0.012971 | 0.012971 | 0.0 | 0.04 Modify | 0.019974 | 0.019974 | 0.019974 | 0.0 | 0.06 Other | | 1.354 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 238 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2073841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073841 -198.15987 -198.15987 -11.955999 29.706683 -2.6530899 -62.921591 -198.15987 0 2073900 -198.16044 -198.16044 -1.6346989 -0.56990944 -3.6928097 -0.64137756 -198.16044 0 2074000 -198.16047 -198.16047 1.5365147 2.3794679 2.5727026 -0.34262633 -198.16047 0 2074100 -198.16049 -198.16049 -0.22162905 -0.48623448 -0.092562162 -0.086090517 -198.16049 0 2074200 -198.16049 -198.16049 -0.065943439 0.0057736506 0.27928989 -0.48289386 -198.16049 0 2074300 -198.16049 -198.16049 -0.080688272 -0.069550575 -0.074543374 -0.097970867 -198.16049 0 2074400 -198.16049 -198.16049 0.019554359 -0.044687849 0.033660844 0.069690083 -198.16049 0 2074500 -198.16049 -198.16049 0.02618856 0.020586359 0.061068629 -0.0030893086 -198.16049 0 2074600 -198.16049 -198.16049 -6.0880889e-05 0.0012374776 -0.0011256768 -0.00029444349 -198.16049 0 2074693 -198.16049 -198.16049 5.3989246e-07 -6.2224463e-07 -1.5395246e-06 3.7814466e-06 -198.16049 0 Loop time of 17.344 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 = -198.15986835 -198.160486739 -198.160486739 Force two-norm initial, final = 0.287798 5.21707e-08 Force max component initial, final = 0.256425 1.54133e-08 Final line search alpha, max atom move = 1 1.54133e-08 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.741 | 15.741 | 15.741 | 0.0 | 90.76 Neigh | 0.50962 | 0.50962 | 0.50962 | 0.0 | 2.94 Comm | 0.25626 | 0.25626 | 0.25626 | 0.0 | 1.48 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.014033 | 0.014033 | 0.014033 | 0.0 | 0.08 Other | | 0.8229 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2074693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074693 -198.17984 -198.17984 -5.7921474 15.549061 -0.14982032 -32.775683 -198.17984 0 2074700 -198.17995 -198.17995 -4.9642011 -3.4121783 -0.62011022 -10.860315 -198.17995 0 2074800 -198.18004 -198.18004 -1.1375295 -0.26402903 -0.84498591 -2.3035737 -198.18004 0 2074900 -198.18005 -198.18005 -0.055044851 -0.066162246 -0.43621115 0.33723885 -198.18005 0 2075000 -198.18005 -198.18005 -0.23524517 -0.10250669 -0.088312354 -0.51491648 -198.18005 0 2075100 -198.18005 -198.18005 -0.28604381 -0.11305402 -0.13934338 -0.60573404 -198.18005 0 2075200 -198.18005 -198.18005 -0.26846361 -0.4330973 -0.79888148 0.42658794 -198.18005 0 2075300 -198.18005 -198.18005 -0.018721502 -0.046761578 0.016074264 -0.025477192 -198.18005 0 2075400 -198.18005 -198.18005 -0.00019681017 -0.0003401196 0.0036344753 -0.0038847862 -198.18005 0 2075404 -198.18005 -198.18005 -0.001031858 -0.0010565895 -0.0010467006 -0.00099228382 -198.18005 0 Loop time of 15.2162 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 = -198.179843317 -198.180049181 -198.180049181 Force two-norm initial, final = 0.150599 1.48144e-05 Force max component initial, final = 0.133567 4.30509e-06 Final line search alpha, max atom move = 1 4.30509e-06 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.42 | 13.42 | 13.42 | 0.0 | 88.19 Neigh | 1.0429 | 1.0429 | 1.0429 | 0.0 | 6.85 Comm | 0.244 | 0.244 | 0.244 | 0.0 | 1.60 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0015237 | 0.0015237 | 0.0015237 | 0.0 | 0.01 Other | | 0.5075 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 207 Dangerous builds = 162 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2075404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075404 -198.18412 -198.18412 -1.3445625 -0.27144159 3.8123048 -7.5745507 -198.18412 0 2075500 -198.18414 -198.18414 0.34949308 0.12669315 0.049904426 0.87188166 -198.18414 0 2075600 -198.18414 -198.18414 0.34968663 0.14147946 0.16190983 0.74567059 -198.18414 0 2075700 -198.18414 -198.18414 0.26719652 0.15997589 0.14025666 0.50135703 -198.18414 0 2075800 -198.18414 -198.18414 -0.020270097 -0.0055804264 0.028825782 -0.084055647 -198.18414 0 2075900 -198.18414 -198.18414 -0.065254399 0.16362003 -0.17884035 -0.18054287 -198.18414 0 2076000 -198.18414 -198.18414 0.028224833 0.03797851 0.039963399 0.0067325884 -198.18414 0 2076100 -198.18414 -198.18414 0.088029786 0.075527901 0.11341848 0.075142975 -198.18414 0 2076200 -198.18414 -198.18414 0.00031886914 0.0021671083 -6.7219347e-05 -0.0011432815 -198.18414 0 2076255 -198.18414 -198.18414 0.00063798876 0.0016048306 0.00028560762 2.3528007e-05 -198.18414 0 Loop time of 16.914 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184120997 -198.184140613 -198.184140613 Force two-norm initial, final = 0.0356772 6.76845e-06 Force max component initial, final = 0.0308659 6.53951e-06 Final line search alpha, max atom move = 1 6.53951e-06 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.698 | 15.698 | 15.698 | 0.0 | 92.81 Neigh | 0.24876 | 0.24876 | 0.24876 | 0.0 | 1.47 Comm | 0.33837 | 0.33837 | 0.33837 | 0.0 | 2.00 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 0.01 Other | | 0.6266 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 26 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2076255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076255 -198.17247 -198.17247 3.0134408 -18.993365 8.4181299 19.615558 -198.17247 0 2076300 -198.17254 -198.17254 -1.9255645 -0.40471316 -1.9158385 -3.4561418 -198.17254 0 2076400 -198.17255 -198.17255 -0.12572247 -0.28025784 -0.24009519 0.14318562 -198.17255 0 2076500 -198.17255 -198.17255 -0.058880798 -0.19496973 -0.22686554 0.24519288 -198.17255 0 2076600 -198.17255 -198.17255 -0.065219576 -0.1937736 -0.11401172 0.1121266 -198.17255 0 2076700 -198.17255 -198.17255 0.0033809028 0.041522363 0.036658778 -0.068038432 -198.17255 0 2076800 -198.17255 -198.17255 -0.0035649897 -0.0041152034 -0.0094461389 0.0028663732 -198.17255 0 2076900 -198.17255 -198.17255 -6.4981679e-06 9.6078893e-06 -3.425733e-05 5.1549371e-06 -198.17255 0 2077000 -198.17255 -198.17255 1.1161391e-09 6.1865723e-09 2.4135351e-08 -2.6973506e-08 -198.17255 0 2077001 -198.17255 -198.17255 -1.1954178e-09 -4.0275715e-10 -1.6108399e-08 1.2924903e-08 -198.17255 0 Loop time of 14.9142 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.172465515 -198.172548243 -198.172548243 Force two-norm initial, final = 0.117821 1.39057e-10 Force max component initial, final = 0.0799313 6.56372e-11 Final line search alpha, max atom move = 1 6.56372e-11 Iterations, force evaluations = 746 1491 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.924 | 13.924 | 13.924 | 0.0 | 93.36 Neigh | 0.16484 | 0.16484 | 0.16484 | 0.0 | 1.11 Comm | 0.23522 | 0.23522 | 0.23522 | 0.0 | 1.58 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0016389 | 0.0016389 | 0.0016389 | 0.0 | 0.01 Other | | 0.5878 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 44 Dangerous builds = 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 : 2077001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077001 -198.14638 -198.14638 10.326898 -31.948843 12.336594 50.592942 -198.14638 0 2077100 -198.14676 -198.14676 -0.92812677 -0.84005071 -3.1396589 1.1953293 -198.14676 0 2077200 -198.14677 -198.14677 0.14109419 -0.0059565152 -0.4462057 0.87544479 -198.14677 0 2077300 -198.14677 -198.14677 -0.59197851 -0.62657576 -0.52692592 -0.62243384 -198.14677 0 2077400 -198.14677 -198.14677 -0.26104451 -0.29824193 -0.36838168 -0.11650993 -198.14677 0 2077500 -198.14677 -198.14677 -0.24409273 -0.46276512 -0.42234914 0.15283608 -198.14677 0 2077600 -198.14678 -198.14678 -0.13512157 -0.24908992 -0.27073761 0.11446282 -198.14678 0 2077700 -198.14678 -198.14678 -0.088384518 -0.18777936 -0.17079452 0.09342033 -198.14678 0 2077800 -198.14678 -198.14678 0.049384193 0.098182646 0.095052716 -0.045082783 -198.14678 0 2077900 -198.14678 -198.14678 0.071782166 0.13172464 0.13558129 -0.051959437 -198.14678 0 2078000 -198.14678 -198.14678 -0.098287114 -0.16815222 -0.059912439 -0.06679668 -198.14678 0 2078100 -198.14678 -198.14678 -0.045437517 -0.082072947 -0.079330729 0.025091124 -198.14678 0 2078200 -198.14678 -198.14678 -0.047152031 -0.089345836 -0.090963643 0.038853385 -198.14678 0 2078300 -198.14678 -198.14678 -0.046152773 -0.08951739 -0.087645954 0.038705027 -198.14678 0 2078400 -198.14678 -198.14678 -0.02633976 -0.04917363 -0.050240999 0.02039535 -198.14678 0 2078500 -198.14678 -198.14678 -0.012481691 -0.019406834 -0.014856884 -0.0031813541 -198.14678 0 2078600 -198.14678 -198.14678 0.0021291974 0.0017877009 0.0040657339 0.00053415742 -198.14678 0 2078700 -198.14678 -198.14678 0.003080334 0.002887683 -0.00019041943 0.0065437383 -198.14678 0 2078800 -198.14678 -198.14678 0.0006871038 0.002561713 0.00015075293 -0.00065115457 -198.14678 0 2078900 -198.14678 -198.14678 0.00011390936 0.0010159763 -0.0008634921 0.00018924386 -198.14678 0 2079000 -198.14678 -198.14678 1.4796767e-05 0.00044450494 -0.00055718731 0.00015707267 -198.14678 0 2079100 -198.14678 -198.14678 1.4576338e-05 8.7756532e-05 -0.00030337981 0.0002593523 -198.14678 0 2079138 -198.14678 -198.14678 -1.1546155e-07 -2.0936148e-07 -1.883432e-08 -1.1818887e-07 -198.14678 0 Loop time of 42.9492 on 1 procs for 2137 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.146378736 -198.146775771 -198.146775771 Force two-norm initial, final = 0.251919 8.77043e-08 Force max component initial, final = 0.206166 2.14157e-08 Final line search alpha, max atom move = 0.5 1.07079e-08 Iterations, force evaluations = 2137 4273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.85 | 39.85 | 39.85 | 0.0 | 92.79 Neigh | 0.83708 | 0.83708 | 0.83708 | 0.0 | 1.95 Comm | 0.58512 | 0.58512 | 0.58512 | 0.0 | 1.36 Output | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.00 Modify | 0.0045159 | 0.0045159 | 0.0045159 | 0.0 | 0.01 Other | | 1.671 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 152 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 : 2079138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079138 -198.10908 -198.10908 10.837384 -47.306792 14.73535 65.083595 -198.10908 0 2079200 -198.10979 -198.10979 -0.019537088 -1.3115721 0.98658379 0.266377 -198.10979 0 2079300 -198.10981 -198.10981 0.57505773 0.033189594 0.97854263 0.71344097 -198.10981 0 2079400 -198.10982 -198.10982 0.08813803 0.68669175 0.78517454 -1.2074522 -198.10982 0 2079500 -198.10982 -198.10982 -0.53198356 -0.74134836 -0.73375712 -0.1208452 -198.10982 0 2079600 -198.10982 -198.10982 -0.15154616 -0.28966544 -0.28224984 0.11727679 -198.10982 0 2079700 -198.10982 -198.10982 -0.048782022 -0.12706542 -0.12705891 0.10777826 -198.10982 0 2079800 -198.10982 -198.10982 -0.060658065 -0.14576908 -0.1414527 0.10524759 -198.10982 0 2079900 -198.10982 -198.10982 -0.033103779 -0.083473397 -0.080610897 0.064772957 -198.10982 0 2080000 -198.10982 -198.10982 -0.019823701 -0.026018986 -0.016447198 -0.017004918 -198.10982 0 2080100 -198.10982 -198.10982 0.0071681862 0.0040263879 0.0075439134 0.0099342571 -198.10982 0 2080200 -198.10982 -198.10982 -0.0056906977 0.0009886419 -0.0024556168 -0.015605118 -198.10982 0 2080300 -198.10982 -198.10982 -0.0050584575 -0.0034781056 -0.0049740242 -0.0067232428 -198.10982 0 2080400 -198.10982 -198.10982 -0.0096487714 -0.0080150263 -0.0089823464 -0.011948942 -198.10982 0 2080500 -198.10982 -198.10982 -0.0029815893 -0.0010342495 -0.0024856974 -0.0054248212 -198.10982 0 2080600 -198.10982 -198.10982 -9.0420611e-06 0.00076525361 -0.00073960291 -5.277688e-05 -198.10982 0 2080625 -198.10982 -198.10982 -3.8008273e-08 -1.3380861e-07 1.5841389e-07 -1.386301e-07 -198.10982 0 Loop time of 29.9221 on 1 procs for 1487 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.109084244 -198.109817386 -198.109817386 Force two-norm initial, final = 0.337772 1.10112e-08 Force max component initial, final = 0.265217 2.8887e-09 Final line search alpha, max atom move = 0.5 1.44435e-09 Iterations, force evaluations = 1487 2974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.682 | 27.682 | 27.682 | 0.0 | 92.51 Neigh | 0.47278 | 0.47278 | 0.47278 | 0.0 | 1.58 Comm | 0.50745 | 0.50745 | 0.50745 | 0.0 | 1.70 Output | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.00 Modify | 0.015397 | 0.015397 | 0.015397 | 0.0 | 0.05 Other | | 1.244 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 2080625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2080625 -198.06438 -198.06438 16.226202 -52.61393 16.42652 84.866017 -198.06438 0 2080700 -198.06542 -198.06542 0.11082546 -1.6646778 -1.2068981 3.2040523 -198.06542 0 2080800 -198.06546 -198.06546 1.2387602 1.3544121 1.1707339 1.1911346 -198.06546 0 2080900 -198.06547 -198.06547 -0.40364304 -0.16016401 -0.55792091 -0.4928442 -198.06547 0 2081000 -198.06547 -198.06547 0.15370047 0.030175691 0.070468934 0.36045677 -198.06547 0 2081100 -198.06547 -198.06547 0.13071648 0.078670455 0.086633958 0.22684502 -198.06547 0 2081200 -198.06547 -198.06547 0.17435469 0.12468119 0.12340323 0.27497965 -198.06547 0 2081300 -198.06547 -198.06547 0.17160892 0.11928338 0.1189501 0.27659328 -198.06547 0 2081400 -198.06547 -198.06547 -0.0099321856 0.014379924 -0.025576148 -0.018600332 -198.06547 0 2081500 -198.06547 -198.06547 0.00016863838 -6.1923284e-05 0.00028383539 0.00028400304 -198.06547 0 2081600 -198.06547 -198.06547 -0.00010700139 -0.00017320338 -5.9790788e-05 -8.8010014e-05 -198.06547 0 2081690 -198.06547 -198.06547 -1.1736522e-07 -1.7384909e-06 1.5646007e-06 -1.782055e-07 -198.06547 0 Loop time of 22.1501 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.064383493 -198.065472376 -198.065472376 Force two-norm initial, final = 0.41771 1.5528e-08 Force max component initial, final = 0.345867 7.0884e-09 Final line search alpha, max atom move = 1 7.0884e-09 Iterations, force evaluations = 1065 2129 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.839 | 19.839 | 19.839 | 0.0 | 89.57 Neigh | 1.1183 | 1.1183 | 1.1183 | 0.0 | 5.05 Comm | 0.32288 | 0.32288 | 0.32288 | 0.0 | 1.46 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.0022831 | 0.0022831 | 0.0022831 | 0.0 | 0.01 Other | | 0.8667 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 210 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2081690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081690 -198.01644 -198.01644 15.440765 -60.037042 16.610582 89.748755 -198.01644 0 2081700 -198.01727 -198.01727 -2.434123 -25.616032 2.8618335 15.451829 -198.01727 0 2081800 -198.01764 -198.01764 -1.4915551 -2.2931943 -1.7600501 -0.42142086 -198.01764 0 2081900 -198.01768 -198.01768 0.63228468 0.75138844 1.1104341 0.035031538 -198.01768 0 2082000 -198.01769 -198.01769 -0.77897237 -1.7454929 -0.55728023 -0.034143982 -198.01769 0 2082100 -198.01769 -198.01769 0.15620441 0.052444022 0.06937138 0.34679782 -198.01769 0 2082200 -198.01769 -198.01769 0.20043798 0.086060132 0.12240744 0.39284638 -198.01769 0 2082300 -198.01769 -198.01769 0.10659356 0.077385254 0.071337229 0.17105821 -198.01769 0 2082400 -198.01769 -198.01769 -0.052855678 -0.056551962 -0.057370707 -0.044644364 -198.01769 0 2082500 -198.01769 -198.01769 -0.0053144171 -0.0033513898 0.0064323631 -0.019024225 -198.01769 0 2082600 -198.01769 -198.01769 -0.0092448674 -0.0083234066 -0.018697512 -0.0007136837 -198.01769 0 2082700 -198.01769 -198.01769 -0.0033827679 -0.0045714416 -0.0028772959 -0.0026995661 -198.01769 0 2082710 -198.01769 -198.01769 0.0016387629 0.00075211551 0.0028725334 0.0012916397 -198.01769 0 Loop time of 21.2344 on 1 procs for 1020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.016444315 -198.017686592 -198.017686592 Force two-norm initial, final = 0.450989 1.73246e-05 Force max component initial, final = 0.36582 1.17086e-05 Final line search alpha, max atom move = 1 1.17086e-05 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.152 | 19.152 | 19.152 | 0.0 | 90.19 Neigh | 0.88524 | 0.88524 | 0.88524 | 0.0 | 4.17 Comm | 0.36275 | 0.36275 | 0.36275 | 0.0 | 1.71 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.0022395 | 0.0022395 | 0.0022395 | 0.0 | 0.01 Other | | 0.8318 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 184 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2082710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082710 -197.96888 -197.96888 15.443164 -58.526452 15.829668 89.026277 -197.96888 0 2082800 -197.97005 -197.97005 1.9346201 0.17910226 3.7882886 1.8364694 -197.97005 0 2082900 -197.97009 -197.97009 -1.2409143 -0.82986686 -0.79524281 -2.0976333 -197.97009 0 2083000 -197.97009 -197.97009 -0.17568463 -0.033927595 -0.14835028 -0.34477602 -197.97009 0 2083100 -197.97009 -197.97009 0.044706251 0.16206039 -0.012279388 -0.015662249 -197.97009 0 2083200 -197.97009 -197.97009 0.11335167 0.092366007 0.03491211 0.2127769 -197.97009 0 2083300 -197.97009 -197.97009 0.11462348 0.056557113 0.081718705 0.20559463 -197.97009 0 2083400 -197.97009 -197.97009 0.10390232 0.10265317 0.10456842 0.10448536 -197.97009 0 2083500 -197.97009 -197.97009 0.0145938 0.017945844 0.021351871 0.0044836865 -197.97009 0 2083600 -197.97009 -197.97009 -0.00092770766 -0.00012992169 0.0016269488 -0.0042801501 -197.97009 0 2083700 -197.97009 -197.97009 0.00064916027 0.00039924566 0.0011086463 0.00043958885 -197.97009 0 2083800 -197.97009 -197.97009 -1.5788493e-06 -2.7172513e-05 2.8121746e-05 -5.6857806e-06 -197.97009 0 2083900 -197.97009 -197.97009 5.3988932e-07 5.8776082e-07 6.6510459e-07 3.6680254e-07 -197.97009 0 2084000 -197.97009 -197.97009 -2.8849777e-09 -1.4947127e-09 -6.063819e-09 -1.0964015e-09 -197.97009 0 2084076 -197.97009 -197.97009 -3.5698688e-09 -3.210974e-09 -2.2423228e-09 -5.2563097e-09 -197.97009 0 Loop time of 27.999 on 1 procs for 1366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.968879149 -197.970092618 -197.970092618 Force two-norm initial, final = 0.444869 2.98809e-11 Force max component initial, final = 0.36293 2.14246e-11 Final line search alpha, max atom move = 1 2.14246e-11 Iterations, force evaluations = 1366 2732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.606 | 25.606 | 25.606 | 0.0 | 91.46 Neigh | 0.96334 | 0.96334 | 0.96334 | 0.0 | 3.44 Comm | 0.327 | 0.327 | 0.327 | 0.0 | 1.17 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.00 Modify | 0.0028715 | 0.0028715 | 0.0028715 | 0.0 | 0.01 Other | | 1.099 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 188 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2084076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084076 -197.92479 -197.92479 15.108994 -54.91039 15.152482 85.08489 -197.92479 0 2084100 -197.92571 -197.92571 11.744002 25.035787 0.52028813 9.6759309 -197.92571 0 2084200 -197.92581 -197.92581 -2.6344987 0.38543176 -8.2427206 -0.046207099 -197.92581 0 2084300 -197.92584 -197.92584 -0.071464424 -2.322628 -0.31692667 2.4251614 -197.92584 0 2084400 -197.92584 -197.92584 0.28419259 0.40632651 0.44390109 0.0023501799 -197.92584 0 2084500 -197.92584 -197.92584 0.14732265 0.1714088 0.17849143 0.092067718 -197.92584 0 2084600 -197.92584 -197.92584 -0.042595006 -0.019666177 -0.02331807 -0.084800771 -197.92584 0 2084700 -197.92584 -197.92584 -0.084137722 -0.18766744 -0.034334532 -0.030411193 -197.92584 0 2084800 -197.92584 -197.92584 -0.0086824268 -0.0043062261 -0.0077305908 -0.014010463 -197.92584 0 2084900 -197.92584 -197.92584 -0.0013429373 -0.0033421757 -0.0021602486 0.0014736123 -197.92584 0 2085000 -197.92584 -197.92584 -0.0042571339 -0.0039548357 -0.0042172991 -0.0045992669 -197.92584 0 2085078 -197.92584 -197.92584 1.5121284e-06 -0.00018436529 0.00020056367 -1.1661995e-05 -197.92584 0 Loop time of 20.7106 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.924789282 -197.925841819 -197.925841819 Force two-norm initial, final = 0.422776 3.37179e-06 Force max component initial, final = 0.346919 8.17778e-07 Final line search alpha, max atom move = 0.5 4.08889e-07 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.514 | 18.514 | 18.514 | 0.0 | 89.39 Neigh | 1.0602 | 1.0602 | 1.0602 | 0.0 | 5.12 Comm | 0.35443 | 0.35443 | 0.35443 | 0.0 | 1.71 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0021813 | 0.0021813 | 0.0021813 | 0.0 | 0.01 Other | | 0.7794 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 158 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2085078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2085078 -197.88653 -197.88653 12.45574 -47.990607 12.451941 72.905886 -197.88653 0 2085100 -197.8872 -197.8872 2.2531948 -1.7012907 12.495501 -4.0346259 -197.8872 0 2085200 -197.8873 -197.8873 -0.20476972 0.37830033 -2.5415935 1.548984 -197.8873 0 2085300 -197.88731 -197.88731 1.0169895 1.7847552 1.4804431 -0.21422976 -197.88731 0 2085400 -197.88731 -197.88731 -0.043170319 -0.072378833 -0.025698079 -0.031434046 -197.88731 0 2085500 -197.88731 -197.88731 0.054790673 0.0031038696 -0.0061771578 0.16744531 -197.88731 0 2085600 -197.88731 -197.88731 0.17624248 0.073918939 0.083513442 0.37129506 -197.88731 0 2085700 -197.88731 -197.88731 -0.060620782 -0.033239808 -0.047107931 -0.10151461 -197.88731 0 2085800 -197.88731 -197.88731 0.041330713 -0.070269699 0.084021925 0.11023991 -197.88731 0 2085900 -197.88731 -197.88731 -0.024402062 -0.065318338 -0.052298801 0.044410952 -197.88731 0 2086000 -197.88731 -197.88731 -0.069878334 -0.12845991 -0.15229223 0.071117144 -197.88731 0 2086100 -197.88731 -197.88731 0.0014525094 -0.063713695 -0.076922314 0.14499354 -197.88731 0 2086200 -197.88731 -197.88731 -0.038112779 -0.064740239 -0.10719068 0.057592585 -197.88731 0 2086300 -197.88731 -197.88731 0.073150016 0.12061595 0.10664739 -0.0078132895 -197.88731 0 2086400 -197.88731 -197.88731 -0.02038516 -0.0048034463 0.0093772317 -0.065729266 -197.88731 0 2086500 -197.88731 -197.88731 0.0051121103 -0.0091421462 -0.0031356113 0.027614088 -197.88731 0 2086600 -197.88731 -197.88731 -0.014923063 -0.00084324096 -0.0022023362 -0.041723611 -197.88731 0 2086700 -197.88731 -197.88731 0.073175776 0.042408365 0.036193046 0.14092592 -197.88731 0 2086800 -197.88731 -197.88731 0.06804026 0.027846033 0.058518655 0.11775609 -197.88731 0 2086900 -197.88731 -197.88731 -0.014314714 -0.048922183 -0.038400917 0.044378959 -197.88731 0 2087000 -197.88731 -197.88731 -0.025233623 -0.027883646 -0.027465153 -0.020352069 -197.88731 0 2087100 -197.88731 -197.88731 -0.0032262504 0.0047095558 0.0017607846 -0.016149092 -197.88731 0 2087200 -197.88731 -197.88731 -0.0012601254 -0.0014195861 -0.001303923 -0.0010568672 -197.88731 0 2087300 -197.88731 -197.88731 1.8384837e-05 1.7433678e-05 1.8381504e-05 1.933933e-05 -197.88731 0 2087354 -197.88731 -197.88731 -1.1481637e-08 -6.427976e-08 4.3307826e-08 -1.3472977e-08 -197.88731 0 Loop time of 45.975 on 1 procs for 2276 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.88653333 -197.887314437 -197.887314437 Force two-norm initial, final = 0.36416 2.81733e-09 Force max component initial, final = 0.297305 7.73403e-10 Final line search alpha, max atom move = 0.5 3.86701e-10 Iterations, force evaluations = 2276 4551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.512 | 42.512 | 42.512 | 0.0 | 92.47 Neigh | 0.86056 | 0.86056 | 0.86056 | 0.0 | 1.87 Comm | 0.7413 | 0.7413 | 0.7413 | 0.0 | 1.61 Output | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.00 Modify | 0.0048351 | 0.0048351 | 0.0048351 | 0.0 | 0.01 Other | | 1.855 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 190 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 : 2087354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087354 -197.85603 -197.85603 12.335626 -35.197374 11.101109 61.103142 -197.85603 0 2087400 -197.85652 -197.85652 -0.17296599 0.11333349 -4.9721685 4.339937 -197.85652 0 2087500 -197.85654 -197.85654 0.60570931 2.8279871 -0.32218972 -0.6886694 -197.85654 0 2087600 -197.85654 -197.85654 0.73831583 -0.044577216 0.081912012 2.1776127 -197.85654 0 2087700 -197.85654 -197.85654 1.0493936 0.39598952 1.3264879 1.4257035 -197.85654 0 2087800 -197.85654 -197.85654 -0.047926168 0.0053931412 -0.01287281 -0.13629884 -197.85654 0 2087900 -197.85654 -197.85654 -0.11543362 -0.060566128 -0.047764623 -0.23797012 -197.85654 0 2088000 -197.85654 -197.85654 0.45354948 0.27872557 0.37215889 0.70976397 -197.85654 0 2088100 -197.85654 -197.85654 0.060212057 0.096366701 0.094623099 -0.010353629 -197.85654 0 2088200 -197.85654 -197.85654 0.073813601 0.11559012 0.13606971 -0.030219028 -197.85654 0 2088300 -197.85654 -197.85654 0.055909715 0.11766229 0.081234701 -0.031167847 -197.85654 0 2088400 -197.85654 -197.85654 0.016922572 0.043685587 0.037129352 -0.030047223 -197.85654 0 2088500 -197.85654 -197.85654 0.0054058754 0.0078144324 0.013921303 -0.0055181094 -197.85654 0 2088600 -197.85654 -197.85654 -0.03587786 -0.032894185 -0.05235809 -0.022381305 -197.85654 0 2088700 -197.85654 -197.85654 0.00031168938 0.00025371072 0.00040614199 0.00027521543 -197.85654 0 2088800 -197.85654 -197.85654 1.6500663e-07 -1.057186e-07 -1.323524e-06 1.9242625e-06 -197.85654 0 2088900 -197.85654 -197.85654 2.0868626e-07 2.7376022e-07 1.985291e-07 1.5376945e-07 -197.85654 0 2089000 -197.85654 -197.85654 -1.6369571e-09 -7.5330043e-10 -5.7440788e-09 1.5865078e-09 -197.85654 0 2089032 -197.85654 -197.85654 1.438601e-09 5.9953451e-10 1.469637e-09 2.2466315e-09 -197.85654 0 Loop time of 34.1435 on 1 procs for 1678 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.856028506 -197.856544201 -197.856544201 Force two-norm initial, final = 0.294831 1.32679e-11 Force max component initial, final = 0.249202 9.16187e-12 Final line search alpha, max atom move = 1 9.16187e-12 Iterations, force evaluations = 1678 3355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.296 | 31.296 | 31.296 | 0.0 | 91.66 Neigh | 1.0606 | 1.0606 | 1.0606 | 0.0 | 3.11 Comm | 0.47935 | 0.47935 | 0.47935 | 0.0 | 1.40 Output | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.00 Modify | 0.028047 | 0.028047 | 0.028047 | 0.0 | 0.08 Other | | 1.279 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 172 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 : 2089032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089032 -197.8346 -197.8346 8.1987891 -24.872064 6.9693259 42.499105 -197.8346 0 2089100 -197.83485 -197.83485 0.17437768 -0.27275726 1.2998527 -0.50396236 -197.83485 0 2089200 -197.83486 -197.83486 -0.0058957949 -0.10862305 -0.20564659 0.29658225 -197.83486 0 2089300 -197.83486 -197.83486 -0.24667687 -0.24143119 -0.43442367 -0.064175755 -197.83486 0 2089400 -197.83486 -197.83486 0.043143622 -0.56371032 0.43793505 0.25520614 -197.83486 0 2089500 -197.83486 -197.83486 0.10944227 0.18505609 0.14668072 -0.0034099998 -197.83486 0 2089600 -197.83486 -197.83486 0.088972213 0.15618582 0.16472982 -0.053999005 -197.83486 0 2089700 -197.83486 -197.83486 0.042289753 -0.061201559 0.011297961 0.17677286 -197.83486 0 2089800 -197.83486 -197.83486 -0.055526765 -0.078333147 -0.14496232 0.056715168 -197.83486 0 2089900 -197.83486 -197.83486 -0.037811378 -0.10754439 -0.07333663 0.067446884 -197.83486 0 2090000 -197.83486 -197.83486 -0.01339653 -0.071048506 -0.041253655 0.07211257 -197.83486 0 2090100 -197.83486 -197.83486 0.024561811 0.061016618 -0.0081415251 0.020810339 -197.83486 0 2090200 -197.83486 -197.83486 -0.00010722462 4.9119398e-05 -0.0081679873 0.007797194 -197.83486 0 2090300 -197.83486 -197.83486 0.00025606378 -0.00017989121 0.00040202645 0.0005460561 -197.83486 0 2090371 -197.83486 -197.83486 -0.00079664905 -0.0016488171 -0.00030275623 -0.00043837384 -197.83486 0 Loop time of 27.0068 on 1 procs for 1339 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.834602627 -197.83485736 -197.83485736 Force two-norm initial, final = 0.205492 1.23073e-05 Force max component initial, final = 0.173349 6.72667e-06 Final line search alpha, max atom move = 1 6.72667e-06 Iterations, force evaluations = 1339 2677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.248 | 25.248 | 25.248 | 0.0 | 93.49 Neigh | 0.28894 | 0.28894 | 0.28894 | 0.0 | 1.07 Comm | 0.2947 | 0.2947 | 0.2947 | 0.0 | 1.09 Output | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.00 Modify | 0.0029259 | 0.0029259 | 0.0029259 | 0.0 | 0.01 Other | | 1.171 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 68 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2090371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090371 -197.82309 -197.82309 3.981813 -14.209052 3.5027602 22.651731 -197.82309 0 2090400 -197.82316 -197.82316 0.43389918 0.28503005 0.11313085 0.90353665 -197.82316 0 2090500 -197.82317 -197.82317 0.19809762 0.26554694 -0.1433444 0.47209033 -197.82317 0 2090600 -197.82317 -197.82317 0.38384889 0.30712342 0.36584277 0.47858047 -197.82317 0 2090700 -197.82317 -197.82317 0.089270037 0.028703729 0.051525206 0.18758118 -197.82317 0 2090800 -197.82317 -197.82317 0.047811895 0.086124691 0.072827358 -0.015516365 -197.82317 0 2090900 -197.82317 -197.82317 0.053144795 0.1024758 0.07895682 -0.021998239 -197.82317 0 2091000 -197.82317 -197.82317 -0.004100968 0.00077365877 -0.00011782782 -0.012958735 -197.82317 0 2091100 -197.82317 -197.82317 0.12355474 0.10764345 0.10797935 0.15504143 -197.82317 0 2091200 -197.82317 -197.82317 -0.00074942963 -0.039294147 -0.011945757 0.048991614 -197.82317 0 2091300 -197.82317 -197.82317 0.003958068 0.0054367027 0.0029216953 0.0035158062 -197.82317 0 2091400 -197.82317 -197.82317 0.0001716735 0.00027966736 -0.00059283924 0.00082819236 -197.82317 0 2091433 -197.82317 -197.82317 -5.1850001e-06 9.6710319e-05 -0.00013029336 1.802804e-05 -197.82317 0 Loop time of 21.0629 on 1 procs for 1062 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.82309293 -197.823169329 -197.823169329 Force two-norm initial, final = 0.111475 1.29245e-06 Force max component initial, final = 0.0924016 5.31503e-07 Final line search alpha, max atom move = 0.5 2.65752e-07 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.731 | 19.731 | 19.731 | 0.0 | 93.68 Neigh | 0.10204 | 0.10204 | 0.10204 | 0.0 | 0.48 Comm | 0.36627 | 0.36627 | 0.36627 | 0.0 | 1.74 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.00 Modify | 0.014509 | 0.014509 | 0.014509 | 0.0 | 0.07 Other | | 0.8488 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 2091433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091433 -197.82194 -197.82194 1.1372798 -1.4555964 1.1482788 3.719157 -197.82194 0 2091500 -197.82195 -197.82195 0.36238984 0.50966475 0.45209218 0.12541258 -197.82195 0 2091600 -197.82195 -197.82195 0.10765812 0.19296211 0.1762269 -0.046214636 -197.82195 0 2091700 -197.82195 -197.82195 0.071833799 0.13499575 0.12382228 -0.043316639 -197.82195 0 2091800 -197.82195 -197.82195 0.030131221 0.011575761 0.014302037 0.064515865 -197.82195 0 2091900 -197.82195 -197.82195 0.046166469 0.031115389 0.033460494 0.073923524 -197.82195 0 2092000 -197.82195 -197.82195 0.075860971 0.045596793 0.050271815 0.1317143 -197.82195 0 2092100 -197.82195 -197.82195 -0.0024799238 -0.0045470139 -0.0042488209 0.0013560635 -197.82195 0 2092200 -197.82195 -197.82195 -0.00037533761 0.0065265065 -0.0046511047 -0.0030014146 -197.82195 0 2092300 -197.82195 -197.82195 -0.0011512508 -0.0012351003 -0.00099798725 -0.001220665 -197.82195 0 2092400 -197.82195 -197.82195 -0.0017346578 -0.0040559656 -0.0022101789 0.0010621711 -197.82195 0 2092500 -197.82195 -197.82195 0.00016263116 0.00013527648 0.00020492962 0.00014768737 -197.82195 0 2092600 -197.82195 -197.82195 -3.7615513e-05 -3.2542723e-05 -4.5666858e-05 -3.4636957e-05 -197.82195 0 2092620 -197.82195 -197.82195 5.8257178e-08 -2.3100789e-08 -1.0108119e-07 2.9895352e-07 -197.82195 0 Loop time of 23.3336 on 1 procs for 1187 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 = -197.821940581 -197.821945524 -197.821945524 Force two-norm initial, final = 0.0175894 9.83889e-09 Force max component initial, final = 0.0151719 2.71553e-09 Final line search alpha, max atom move = 0.5 1.35776e-09 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.103 | 22.103 | 22.103 | 0.0 | 94.73 Neigh | 0.041255 | 0.041255 | 0.041255 | 0.0 | 0.18 Comm | 0.28737 | 0.28737 | 0.28737 | 0.0 | 1.23 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.00 Modify | 0.014714 | 0.014714 | 0.014714 | 0.0 | 0.06 Other | | 0.8865 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2092620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092620 -197.83119 -197.83119 -3.7228507 9.9983625 -3.0245973 -18.142317 -197.83119 0 2092700 -197.83124 -197.83124 0.078773266 0.20993996 0.1438643 -0.11748447 -197.83124 0 2092800 -197.83124 -197.83124 -0.16572477 -0.07528221 -0.23385722 -0.18803488 -197.83124 0 2092900 -197.83124 -197.83124 0.05828538 -0.0022310387 0.026537229 0.15054995 -197.83124 0 2093000 -197.83124 -197.83124 0.067318803 0.015692779 0.022820762 0.16344287 -197.83124 0 2093100 -197.83124 -197.83124 0.14802443 0.058963486 0.072551061 0.31255873 -197.83124 0 2093200 -197.83124 -197.83124 0.13208144 0.058896864 0.07018945 0.26715802 -197.83124 0 2093300 -197.83124 -197.83124 0.10507678 0.046017774 0.054523671 0.21468891 -197.83124 0 2093400 -197.83124 -197.83124 -0.071507686 -0.024097808 -0.031465695 -0.15895955 -197.83124 0 2093500 -197.83124 -197.83124 -0.060628574 -0.025410745 -0.030179295 -0.12629568 -197.83124 0 2093600 -197.83124 -197.83124 -0.042344922 -0.019141496 -0.022646506 -0.085246762 -197.83124 0 2093700 -197.83124 -197.83124 -0.013638341 -0.0094617657 -0.010085764 -0.021367494 -197.83124 0 2093800 -197.83124 -197.83124 -0.033123468 -0.01475086 -0.017546332 -0.067073212 -197.83124 0 2093900 -197.83124 -197.83124 -0.022489731 -0.01173836 -0.013611986 -0.042118849 -197.83124 0 2093953 -197.83124 -197.83124 0.0049254005 0.0088185943 0.0085312111 -0.0025736039 -197.83124 0 Loop time of 26.5259 on 1 procs for 1333 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.831187735 -197.831237749 -197.831237749 Force two-norm initial, final = 0.086582 5.36504e-05 Force max component initial, final = 0.0740106 3.59711e-05 Final line search alpha, max atom move = 1 3.59711e-05 Iterations, force evaluations = 1333 2666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.897 | 24.897 | 24.897 | 0.0 | 93.86 Neigh | 0.18771 | 0.18771 | 0.18771 | 0.0 | 0.71 Comm | 0.32601 | 0.32601 | 0.32601 | 0.0 | 1.23 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.00 Modify | 0.027273 | 0.027273 | 0.027273 | 0.0 | 0.10 Other | | 1.087 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2093953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093953 -197.85049 -197.85049 -5.3630039 22.816475 -3.8661112 -35.039375 -197.85049 0 2094000 -197.85066 -197.85066 -0.02827348 -0.44306253 0.04927927 0.30896282 -197.85066 0 2094100 -197.85067 -197.85067 0.2801464 0.70074137 0.27995554 -0.14025771 -197.85067 0 2094200 -197.85068 -197.85068 0.45099559 0.3795156 0.74736524 0.22610593 -197.85068 0 2094300 -197.85068 -197.85068 -0.085525534 -0.13608479 -0.13523157 0.014739751 -197.85068 0 2094400 -197.85068 -197.85068 -0.085339602 -0.026868254 -0.03329135 -0.1958592 -197.85068 0 2094500 -197.85068 -197.85068 0.085681512 0.13809321 0.13819379 -0.019242466 -197.85068 0 2094600 -197.85068 -197.85068 0.060779366 0.11281601 0.10356054 -0.03403845 -197.85068 0 2094700 -197.85068 -197.85068 0.089038581 0.064704054 0.070192214 0.13221948 -197.85068 0 2094800 -197.85068 -197.85068 -0.031785416 -0.014427094 -0.010423651 -0.070505503 -197.85068 0 2094900 -197.85068 -197.85068 -0.038914566 -0.017367126 -0.027357231 -0.072019341 -197.85068 0 2095000 -197.85068 -197.85068 -0.030070049 -0.015546926 -0.020308614 -0.054354607 -197.85068 0 2095100 -197.85068 -197.85068 0.026787458 0.032984521 0.032783871 0.014593983 -197.85068 0 2095200 -197.85068 -197.85068 0.0025475841 0.003652815 0.00404374 -5.3802761e-05 -197.85068 0 2095300 -197.85068 -197.85068 -0.067753822 -0.026459954 -0.083444409 -0.093357103 -197.85068 0 2095400 -197.85068 -197.85068 -0.029940226 -0.015447486 -0.018778798 -0.055594396 -197.85068 0 2095500 -197.85068 -197.85068 -0.019853294 -0.009736416 -0.01299616 -0.036827306 -197.85068 0 2095600 -197.85068 -197.85068 -0.0085864001 -0.0051546511 -0.00014575201 -0.020458797 -197.85068 0 2095700 -197.85068 -197.85068 -0.0028639251 -0.0037366253 -0.0040565805 -0.0007985696 -197.85068 0 2095800 -197.85068 -197.85068 0.011331734 0.0048197743 0.0058875678 0.023287859 -197.85068 0 2095900 -197.85068 -197.85068 -0.0011223729 -0.00064682582 -0.00082145786 -0.0018988349 -197.85068 0 2096000 -197.85068 -197.85068 0.0070695069 0.0091826367 0.0067533784 0.0052725057 -197.85068 0 2096049 -197.85068 -197.85068 0.0042843726 0.0057756864 0.0033491915 0.0037282398 -197.85068 0 Loop time of 41.5355 on 1 procs for 2096 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.85048693 -197.850675793 -197.850675793 Force two-norm initial, final = 0.173613 3.16288e-05 Force max component initial, final = 0.142932 2.35566e-05 Final line search alpha, max atom move = 1 2.35566e-05 Iterations, force evaluations = 2096 4191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.826 | 38.826 | 38.826 | 0.0 | 93.48 Neigh | 0.39554 | 0.39554 | 0.39554 | 0.0 | 0.95 Comm | 0.63478 | 0.63478 | 0.63478 | 0.0 | 1.53 Output | 0.021441 | 0.021441 | 0.021441 | 0.0 | 0.05 Modify | 0.016764 | 0.016764 | 0.016764 | 0.0 | 0.04 Other | | 1.641 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 2096049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096049 -197.87903 -197.87903 -9.7106908 33.337721 -7.9887157 -54.481077 -197.87903 0 2096100 -197.87944 -197.87944 0.017008466 -0.96532754 0.86461911 0.15173383 -197.87944 0 2096200 -197.87946 -197.87946 0.76520221 0.64095807 0.80206373 0.85258484 -197.87946 0 2096300 -197.87946 -197.87946 -0.10771881 -0.02120242 0.254596 -0.55655002 -197.87946 0 2096400 -197.87946 -197.87946 0.004203442 -0.0010367936 -0.0014038602 0.01505098 -197.87946 0 2096500 -197.87946 -197.87946 -0.065471144 0.0013968367 -0.024506427 -0.17330384 -197.87946 0 2096600 -197.87946 -197.87946 0.43972904 0.39619113 0.34250378 0.58049222 -197.87946 0 2096700 -197.87946 -197.87946 -0.084884996 -0.15233187 -0.12464811 0.022324993 -197.87946 0 2096800 -197.87946 -197.87946 0.066711391 0.020770506 0.038133553 0.14123011 -197.87946 0 2096900 -197.87946 -197.87946 0.073435269 0.038032206 0.045953255 0.13632035 -197.87946 0 2097000 -197.87946 -197.87946 0.010605794 0.0053402958 0.0061647136 0.020312372 -197.87946 0 2097100 -197.87946 -197.87946 -0.00061627228 -0.0023560444 -0.0015791797 0.0020864072 -197.87946 0 2097200 -197.87946 -197.87946 -0.00010822963 -0.00031639477 -0.00031874204 0.00031044792 -197.87946 0 2097300 -197.87946 -197.87946 3.5513897e-07 2.1312574e-07 -1.8320342e-06 2.6843254e-06 -197.87946 0 2097317 -197.87946 -197.87946 -2.1656436e-06 -8.2065883e-07 -3.6377668e-06 -2.0385052e-06 -197.87946 0 Loop time of 25.6744 on 1 procs for 1268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.879034399 -197.879461667 -197.879461667 Force two-norm initial, final = 0.265862 1.73705e-08 Force max component initial, final = 0.222229 1.48381e-08 Final line search alpha, max atom move = 1 1.48381e-08 Iterations, force evaluations = 1268 2535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.722 | 23.722 | 23.722 | 0.0 | 92.39 Neigh | 0.48245 | 0.48245 | 0.48245 | 0.0 | 1.88 Comm | 0.43828 | 0.43828 | 0.43828 | 0.0 | 1.71 Output | 0.012796 | 0.012796 | 0.012796 | 0.0 | 0.05 Modify | 0.01892 | 0.01892 | 0.01892 | 0.0 | 0.07 Other | | 1 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 2097317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097317 -197.91561 -197.91561 -13.052923 42.671998 -12.38184 -69.448928 -197.91561 0 2097400 -197.91627 -197.91627 -1.0708989 -3.2249422 -2.1076622 2.1199076 -197.91627 0 2097500 -197.9163 -197.9163 -0.28704508 0.5528858 -1.8827642 0.46874315 -197.9163 0 2097600 -197.91631 -197.91631 0.026952855 0.090852077 0.074834977 -0.08482849 -197.91631 0 2097700 -197.91631 -197.91631 0.076270769 0.10809057 0.087853624 0.032868113 -197.91631 0 2097800 -197.91631 -197.91631 0.073698395 0.041441366 0.047400525 0.13225329 -197.91631 0 2097900 -197.91631 -197.91631 0.07725308 0.038811538 0.056810074 0.13613763 -197.91631 0 2098000 -197.91631 -197.91631 0.067993227 0.042798258 0.052893558 0.10828787 -197.91631 0 2098100 -197.91631 -197.91631 -0.049802933 -0.02568421 -0.027365406 -0.096359182 -197.91631 0 2098200 -197.91631 -197.91631 -0.0090677529 -0.0014514101 -0.002029418 -0.023722431 -197.91631 0 2098300 -197.91631 -197.91631 -0.00039321445 0.00026513897 -3.6023038e-06 -0.00144118 -197.91631 0 2098400 -197.91631 -197.91631 -0.0014198954 -0.0062205901 -0.00020147017 0.002162374 -197.91631 0 2098424 -197.91631 -197.91631 -2.0442725e-05 -0.00021569278 -0.00068507111 0.00083943572 -197.91631 0 Loop time of 23.1711 on 1 procs for 1107 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.915607307 -197.916313162 -197.916313162 Force two-norm initial, final = 0.34046 6.48933e-06 Force max component initial, final = 0.283256 3.42412e-06 Final line search alpha, max atom move = 1 3.42412e-06 Iterations, force evaluations = 1107 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.812 | 20.812 | 20.812 | 0.0 | 89.82 Neigh | 1.1465 | 1.1465 | 1.1465 | 0.0 | 4.95 Comm | 0.32461 | 0.32461 | 0.32461 | 0.0 | 1.40 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.002403 | 0.002403 | 0.002403 | 0.0 | 0.01 Other | | 0.8849 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 226 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2098424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2098424 -197.95845 -197.95845 -14.206402 50.277694 -13.603354 -79.293547 -197.95845 0 2098500 -197.95936 -197.95936 8.2900196 5.9571508 10.617975 8.2949334 -197.95936 0 2098600 -197.9594 -197.9594 -1.4540929 -1.2521324 0.42342456 -3.5335707 -197.9594 0 2098700 -197.9594 -197.9594 1.0540444 1.4287784 1.1621013 0.57125352 -197.9594 0 2098800 -197.9594 -197.9594 0.1660114 0.18962345 -0.13335407 0.44176481 -197.9594 0 2098900 -197.9594 -197.9594 -0.1499431 -0.26708432 -0.25494782 0.072202833 -197.9594 0 2099000 -197.95941 -197.95941 -0.10732277 -0.22962309 -0.21082511 0.11847987 -197.95941 0 2099100 -197.95941 -197.95941 -0.053268349 -0.1271627 -0.1262587 0.093616355 -197.95941 0 2099200 -197.95941 -197.95941 -0.047159267 -0.02610653 -0.028005249 -0.087366021 -197.95941 0 2099300 -197.95941 -197.95941 -0.079901349 -0.033148352 -0.036344021 -0.17021167 -197.95941 0 2099400 -197.95941 -197.95941 -0.040331394 -0.025373384 -0.027111804 -0.068508995 -197.95941 0 2099500 -197.95941 -197.95941 0.015074673 0.014077781 0.014222752 0.016923486 -197.95941 0 2099600 -197.95941 -197.95941 0.0095063216 -0.0070338454 0.025576772 0.0099760376 -197.95941 0 2099700 -197.95941 -197.95941 0.0030208485 0.002072102 0.0048470193 0.0021434243 -197.95941 0 2099800 -197.95941 -197.95941 1.445919e-05 0.00010110909 3.2195139e-05 -8.9926656e-05 -197.95941 0 2099873 -197.95941 -197.95941 4.5469257e-09 -3.8040139e-09 1.8360314e-08 -9.1552278e-10 -197.95941 0 Loop time of 29.5419 on 1 procs for 1449 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.958445719 -197.959405298 -197.959405298 Force two-norm initial, final = 0.391817 2.3042e-09 Force max component initial, final = 0.323365 5.42754e-10 Final line search alpha, max atom move = 0.5 2.71377e-10 Iterations, force evaluations = 1449 2898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.989 | 26.989 | 26.989 | 0.0 | 91.36 Neigh | 0.94065 | 0.94065 | 0.94065 | 0.0 | 3.18 Comm | 0.42058 | 0.42058 | 0.42058 | 0.0 | 1.42 Output | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.00 Modify | 0.02752 | 0.02752 | 0.02752 | 0.0 | 0.09 Other | | 1.164 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 168 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 : 2099873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2099873 -198.00531 -198.00531 -16.91136 53.434413 -16.1032 -88.065294 -198.00531 0 2099900 -198.00632 -198.00632 -11.985244 -23.707034 5.0533087 -17.302005 -198.00632 0 2100000 -198.00647 -198.00647 -0.47044024 1.1052837 -1.755066 -0.76153836 -198.00647 0 2100100 -198.00647 -198.00647 0.46355625 0.43178907 -0.029070592 0.98795026 -198.00647 0 2100200 -198.00648 -198.00648 -0.14644995 -0.054691464 -0.08042463 -0.30423376 -198.00648 0 2100300 -198.00648 -198.00648 -0.077290604 -0.16193579 -0.13750235 0.06756633 -198.00648 0 2100400 -198.00648 -198.00648 -0.068554789 -0.14868329 -0.1384876 0.081506522 -198.00648 0 2100500 -198.00648 -198.00648 -0.069580773 -0.14508545 -0.16330351 0.099646645 -198.00648 0 2100600 -198.00648 -198.00648 0.026944104 0.079397337 0.069461639 -0.068026663 -198.00648 0 2100700 -198.00648 -198.00648 -0.0029960936 -0.00043138281 -0.057026257 0.048469359 -198.00648 0 2100800 -198.00648 -198.00648 0.0044709417 0.017451002 0.016279833 -0.02031801 -198.00648 0 2100900 -198.00648 -198.00648 -0.013934553 -0.01009671 -0.0084061264 -0.023300823 -198.00648 0 2101000 -198.00648 -198.00648 -0.005506415 -0.0067450447 -0.0052980081 -0.0044761922 -198.00648 0 2101100 -198.00648 -198.00648 -0.013263755 -0.0059883811 -0.009175655 -0.024627229 -198.00648 0 2101200 -198.00648 -198.00648 -0.01267134 -0.0063932433 -0.0066626161 -0.024958162 -198.00648 0 2101300 -198.00648 -198.00648 0.0023701314 0.0072783083 0.0067176482 -0.0068855623 -198.00648 0 2101358 -198.00648 -198.00648 -0.0090816144 -0.017862647 -0.016047267 0.0066650713 -198.00648 0 Loop time of 30.1044 on 1 procs for 1485 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.005309881 -198.006475635 -198.006475635 Force two-norm initial, final = 0.430441 0.000102189 Force max component initial, final = 0.359082 7.28004e-05 Final line search alpha, max atom move = 1 7.28004e-05 Iterations, force evaluations = 1485 2970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.618 | 27.618 | 27.618 | 0.0 | 91.74 Neigh | 0.60427 | 0.60427 | 0.60427 | 0.0 | 2.01 Comm | 0.65325 | 0.65325 | 0.65325 | 0.0 | 2.17 Output | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.00 Modify | 0.015391 | 0.015391 | 0.015391 | 0.0 | 0.05 Other | | 1.212 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 136 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 : 2101358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2101358 -198.05333 -198.05333 -15.623453 55.279859 -16.296272 -85.853946 -198.05333 0 2101400 -198.05436 -198.05436 1.1815619 1.4581473 5.8343953 -3.7478568 -198.05436 0 2101500 -198.05449 -198.05449 0.3441164 3.2542403 -2.4133955 0.1915044 -198.05449 0 2101600 -198.05453 -198.05453 -2.5611412 -3.4563035 -0.56807567 -3.6590443 -198.05453 0 2101700 -198.05454 -198.05454 -0.32773497 -0.04817243 0.69527444 -1.6303069 -198.05454 0 2101800 -198.05454 -198.05454 -0.17577905 -0.27420161 -0.24440195 -0.0087335935 -198.05454 0 2101900 -198.05454 -198.05454 -0.21483304 -0.39560071 -0.41088292 0.16198453 -198.05454 0 2102000 -198.05454 -198.05454 -0.071643192 -0.026197631 -0.031182892 -0.15754905 -198.05454 0 2102100 -198.05454 -198.05454 -0.024703494 -0.054378975 -0.0036198495 -0.016111658 -198.05454 0 2102200 -198.05454 -198.05454 0.0050644842 0.11136816 0.051096049 -0.14727075 -198.05454 0 2102300 -198.05454 -198.05454 0.081937563 0.063914046 0.16825618 0.013642463 -198.05454 0 2102400 -198.05454 -198.05454 0.020735502 0.013024199 0.012276009 0.036906299 -198.05454 0 2102500 -198.05454 -198.05454 -0.001022628 -0.00085344706 -0.0012291889 -0.00098524792 -198.05454 0 2102541 -198.05454 -198.05454 0.0061006968 0.0033799509 0.014571092 0.00035104712 -198.05454 0 Loop time of 24.9492 on 1 procs for 1183 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.053326679 -198.054544789 -198.054544789 Force two-norm initial, final = 0.427104 7.12507e-05 Force max component initial, final = 0.350008 5.94028e-05 Final line search alpha, max atom move = 1 5.94028e-05 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.94 | 21.94 | 21.94 | 0.0 | 87.94 Neigh | 1.6059 | 1.6059 | 1.6059 | 0.0 | 6.44 Comm | 0.39257 | 0.39257 | 0.39257 | 0.0 | 1.57 Output | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.00 Modify | 0.002521 | 0.002521 | 0.002521 | 0.0 | 0.01 Other | | 1.008 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 290 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2102541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2102541 -198.09893 -198.09893 -13.406306 54.532431 -15.487981 -79.263368 -198.09893 0 2102600 -198.09988 -198.09988 1.7098902 -0.85052773 5.8553447 0.12485354 -198.09988 0 2102700 -198.09999 -198.09999 -0.1140957 -0.015295676 -0.3002935 -0.02669793 -198.09999 0 2102800 -198.10001 -198.10001 -0.28003441 0.088688279 -0.22160219 -0.70718931 -198.10001 0 2102900 -198.10001 -198.10001 0.03862747 0.28646319 -0.055243628 -0.11533715 -198.10001 0 2103000 -198.10001 -198.10001 -0.1770998 -0.35040214 -0.70175112 0.52085385 -198.10001 0 2103100 -198.10001 -198.10001 0.13236542 0.22285286 0.23475317 -0.060509771 -198.10001 0 2103200 -198.10001 -198.10001 0.10658388 0.20748138 0.19712914 -0.084858886 -198.10001 0 2103300 -198.10001 -198.10001 0.096443777 0.092875767 0.12967548 0.06678008 -198.10001 0 2103400 -198.10001 -198.10001 -1.8666975e-05 -0.006812662 0.0098134702 -0.0030568091 -198.10001 0 2103500 -198.10001 -198.10001 -0.0095854879 0.0016301156 -0.0056753116 -0.024711268 -198.10001 0 2103600 -198.10001 -198.10001 0.00024937651 0.003885238 -0.0026609133 -0.00047619525 -198.10001 0 2103700 -198.10001 -198.10001 -0.00010259295 0.0025172892 -0.0037277245 0.0009026565 -198.10001 0 2103800 -198.10001 -198.10001 2.3808046e-07 3.229641e-06 -2.4174582e-06 -9.7941476e-08 -198.10001 0 2103900 -198.10001 -198.10001 -8.6123692e-08 -5.3694777e-08 -1.3676981e-07 -6.7906485e-08 -198.10001 0 2103967 -198.10001 -198.10001 1.0952545e-07 1.296891e-07 1.1648762e-07 8.2399621e-08 -198.10001 0 Loop time of 29.2658 on 1 procs for 1426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.09893487 -198.100010036 -198.100010036 Force two-norm initial, final = 0.402465 7.86633e-10 Force max component initial, final = 0.323089 5.28386e-10 Final line search alpha, max atom move = 1 5.28386e-10 Iterations, force evaluations = 1426 2851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.403 | 26.403 | 26.403 | 0.0 | 90.22 Neigh | 1.022 | 1.022 | 1.022 | 0.0 | 3.49 Comm | 0.56841 | 0.56841 | 0.56841 | 0.0 | 1.94 Output | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.00 Modify | 0.0030916 | 0.0030916 | 0.0030916 | 0.0 | 0.01 Other | | 1.269 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 187 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 : 2103967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103967 -198.13819 -198.13819 -12.53173 46.974845 -14.775349 -69.794686 -198.13819 0 2104000 -198.13893 -198.13893 0.90139677 -2.9812832 1.0441729 4.6413006 -198.13893 0 2104100 -198.13899 -198.13899 2.9369064 2.0418383 3.335181 3.4336998 -198.13899 0 2104200 -198.139 -198.139 -0.24231044 -0.21101854 -0.086558418 -0.42935435 -198.139 0 2104300 -198.139 -198.139 0.29852085 0.43889948 0.3671085 0.089554576 -198.139 0 2104400 -198.139 -198.139 -0.11065904 -0.18849196 -0.18696481 0.043479646 -198.139 0 2104500 -198.139 -198.139 -0.10490609 -0.19948471 -0.19930544 0.08407187 -198.139 0 2104600 -198.139 -198.139 -0.10055391 -0.19781729 -0.19810625 0.094261802 -198.139 0 2104700 -198.139 -198.139 -0.14796041 -0.063183642 -0.22834226 -0.15235533 -198.139 0 2104800 -198.139 -198.139 0.036005955 0.041499713 0.038618651 0.027899502 -198.139 0 2104900 -198.139 -198.139 -0.00037153654 -0.003113047 -0.0036708792 0.0056693166 -198.139 0 2105000 -198.139 -198.139 0.0046431107 -0.0082938171 -0.0024490555 0.024672205 -198.139 0 2105100 -198.139 -198.139 -0.00017065112 -0.00024760184 -0.00039074619 0.00012639466 -198.139 0 2105193 -198.139 -198.139 -1.271028e-06 4.0821038e-05 -1.6775377e-05 -2.7858745e-05 -198.139 0 Loop time of 24.732 on 1 procs for 1226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.138186666 -198.139002449 -198.139002449 Force two-norm initial, final = 0.352576 2.14067e-07 Force max component initial, final = 0.284455 1.66301e-07 Final line search alpha, max atom move = 1 1.66301e-07 Iterations, force evaluations = 1226 2451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.944 | 22.944 | 22.944 | 0.0 | 92.77 Neigh | 0.51373 | 0.51373 | 0.51373 | 0.0 | 2.08 Comm | 0.35717 | 0.35717 | 0.35717 | 0.0 | 1.44 Output | 0.00058055 | 0.00058055 | 0.00058055 | 0.0 | 0.00 Modify | 0.0026734 | 0.0026734 | 0.0026734 | 0.0 | 0.01 Other | | 0.9139 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 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 : 2105193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2105193 -198.16722 -198.16722 -10.452508 36.154514 -12.844494 -54.667544 -198.16722 0 2105200 -198.16752 -198.16752 2.3265166 2.7770512 2.7652498 1.4372487 -198.16752 0 2105300 -198.16768 -198.16768 0.65140562 1.3409757 -0.19997026 0.81321137 -198.16768 0 2105400 -198.16769 -198.16769 1.7183389 2.0773774 2.2839379 0.79370146 -198.16769 0 2105500 -198.1677 -198.1677 0.0014666303 -0.32127952 0.10843217 0.21724724 -198.1677 0 2105600 -198.1677 -198.1677 0.065212372 -0.33171487 0.28490181 0.24245018 -198.1677 0 2105700 -198.1677 -198.1677 0.20554491 -0.011273078 0.17155353 0.45635428 -198.1677 0 2105800 -198.1677 -198.1677 0.11090009 0.13876413 0.0085209177 0.18541522 -198.1677 0 2105900 -198.1677 -198.1677 0.083183647 0.077039794 0.086333701 0.086177445 -198.1677 0 2106000 -198.1677 -198.1677 -0.00057147042 -0.042684853 0.016436551 0.02453389 -198.1677 0 2106100 -198.1677 -198.1677 0.00038323566 -0.031527924 -0.013191447 0.045869078 -198.1677 0 2106200 -198.1677 -198.1677 0.0026558802 0.016306676 -0.017952601 0.0096135654 -198.1677 0 2106300 -198.1677 -198.1677 -0.00021223694 -4.8311012e-05 -0.00020419604 -0.00038420378 -198.1677 0 2106400 -198.1677 -198.1677 1.3587661e-05 0.0001234726 -3.8408719e-05 -4.4300901e-05 -198.1677 0 2106416 -198.1677 -198.1677 8.5430808e-05 0.00026830629 -4.5484007e-06 -7.465465e-06 -198.1677 0 Loop time of 24.6884 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.167224337 -198.167701237 -198.167701237 Force two-norm initial, final = 0.27534 1.13122e-06 Force max component initial, final = 0.222776 1.09303e-06 Final line search alpha, max atom move = 1 1.09303e-06 Iterations, force evaluations = 1223 2445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.745 | 22.745 | 22.745 | 0.0 | 92.13 Neigh | 0.61148 | 0.61148 | 0.61148 | 0.0 | 2.48 Comm | 0.33596 | 0.33596 | 0.33596 | 0.0 | 1.36 Output | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.00 Modify | 0.0026824 | 0.0026824 | 0.0026824 | 0.0 | 0.01 Other | | 0.9928 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 136 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 : 2106416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106416 -198.18276 -198.18276 -4.0765352 23.049023 -9.6076801 -25.670949 -198.18276 0 2106500 -198.18288 -198.18288 0.1082219 -2.8987347 2.2749645 0.94843594 -198.18288 0 2106600 -198.18289 -198.18289 0.45987818 0.36445441 -0.21372037 1.2289005 -198.18289 0 2106700 -198.18289 -198.18289 0.20945396 0.11932904 0.12128155 0.3877513 -198.18289 0 2106800 -198.18289 -198.18289 -0.0025731291 0.040362174 0.039667897 -0.087749459 -198.18289 0 2106900 -198.18289 -198.18289 -0.021913973 0.013552716 -0.02262127 -0.056673365 -198.18289 0 2107000 -198.18289 -198.18289 0.0069851377 0.0048425162 0.010021652 0.0060912447 -198.18289 0 2107075 -198.18289 -198.18289 0.00024158659 0.00083733868 -0.00029066376 0.00017808486 -198.18289 0 Loop time of 13.3889 on 1 procs for 659 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.182755511 -198.18289051 -198.18289051 Force two-norm initial, final = 0.147704 5.73896e-06 Force max component initial, final = 0.104611 3.41158e-06 Final line search alpha, max atom move = 1 3.41158e-06 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.408 | 12.408 | 12.408 | 0.0 | 92.67 Neigh | 0.24887 | 0.24887 | 0.24887 | 0.0 | 1.86 Comm | 0.16175 | 0.16175 | 0.16175 | 0.0 | 1.21 Output | 0.00031328 | 0.00031328 | 0.00031328 | 0.0 | 0.00 Modify | 0.0013795 | 0.0013795 | 0.0013795 | 0.0 | 0.01 Other | | 0.5686 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 2107075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2107075 -198.18263 -198.18263 -0.10601199 6.8878731 -6.1519633 -1.0539458 -198.18263 0 2107100 -198.18264 -198.18264 1.205778 0.35214282 0.67141717 2.5937739 -198.18264 0 2107200 -198.18264 -198.18264 0.27547615 0.16742627 0.12664844 0.53235374 -198.18264 0 2107300 -198.18264 -198.18264 0.069462215 0.064159552 0.07108995 0.073137145 -198.18264 0 2107400 -198.18264 -198.18264 -0.0084758862 0.0010781192 -0.0025932032 -0.023912575 -198.18264 0 2107500 -198.18264 -198.18264 0.046189466 0.067390793 0.08749439 -0.016316785 -198.18264 0 2107600 -198.18264 -198.18264 -0.072415889 -0.02911477 -0.13125288 -0.056880019 -198.18264 0 2107700 -198.18264 -198.18264 0.0089691632 0.028723192 -0.00041416873 -0.0014015341 -198.18264 0 2107800 -198.18264 -198.18264 -0.0070148157 -0.0089483039 -0.0076313238 -0.0044648193 -198.18264 0 2107900 -198.18264 -198.18264 0.01131986 0.0070941137 0.018668312 0.0081971537 -198.18264 0 2108000 -198.18264 -198.18264 0.0029848635 0.003229267 0.0019896616 0.0037356618 -198.18264 0 2108037 -198.18264 -198.18264 -0.00057325912 0.00058147539 -0.0020334296 -0.00026782313 -198.18264 0 Loop time of 18.8932 on 1 procs for 962 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.182632528 -198.182643276 -198.182643276 Force two-norm initial, final = 0.0383981 1.90726e-05 Force max component initial, final = 0.0280676 8.28643e-06 Final line search alpha, max atom move = 1 8.28643e-06 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.7 | 17.7 | 17.7 | 0.0 | 93.69 Neigh | 0.10787 | 0.10787 | 0.10787 | 0.0 | 0.57 Comm | 0.24762 | 0.24762 | 0.24762 | 0.0 | 1.31 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.03055 | 0.03055 | 0.03055 | 0.0 | 0.16 Other | | 0.8064 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 2108037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2108037 -198.1666 -198.1666 4.4742886 -11.735282 -1.8282314 26.986379 -198.1666 0 2108100 -198.16673 -198.16673 0.27559116 0.79186278 0.16857555 -0.13366486 -198.16673 0 2108200 -198.16673 -198.16673 -0.21094656 -0.08836781 0.032676736 -0.57714862 -198.16673 0 2108300 -198.16673 -198.16673 -0.27201276 -0.093086415 -0.15451388 -0.56843799 -198.16673 0 2108400 -198.16673 -198.16673 -0.11332121 -0.044715373 -0.17335541 -0.12189284 -198.16673 0 2108500 -198.16674 -198.16674 0.011183082 0.099139645 -0.022798077 -0.042792322 -198.16674 0 2108600 -198.16674 -198.16674 0.0026296524 0.0038795979 -0.0069745798 0.010983939 -198.16674 0 2108700 -198.16674 -198.16674 -2.2740558e-05 3.3509298e-05 -1.3075128e-05 -8.8655843e-05 -198.16674 0 2108800 -198.16674 -198.16674 1.3152087e-05 2.3832228e-05 -1.4259646e-05 2.988368e-05 -198.16674 0 2108885 -198.16674 -198.16674 -5.5004625e-05 -3.9074909e-05 -5.1340299e-05 -7.4598667e-05 -198.16674 0 Loop time of 17.0179 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.166598146 -198.166735412 -198.166735412 Force two-norm initial, final = 0.122515 4.0703e-07 Force max component initial, final = 0.109968 3.03964e-07 Final line search alpha, max atom move = 1 3.03964e-07 Iterations, force evaluations = 848 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.854 | 15.854 | 15.854 | 0.0 | 93.16 Neigh | 0.26009 | 0.26009 | 0.26009 | 0.0 | 1.53 Comm | 0.18674 | 0.18674 | 0.18674 | 0.0 | 1.10 Output | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.00 Modify | 0.0017915 | 0.0017915 | 0.0017915 | 0.0 | 0.01 Other | | 0.7152 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 64 Dangerous builds = 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 : 2108885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2108885 -198.13598 -198.13598 10.072153 -26.265791 0.35191029 56.130339 -198.13598 0 2108900 -198.13637 -198.13637 0.60907838 3.8443117 -1.5944376 -0.42263896 -198.13637 0 2109000 -198.13647 -198.13647 0.17327201 0.28215106 1.0420584 -0.80439342 -198.13647 0 2109100 -198.13648 -198.13648 1.7190711 0.53081496 2.5539846 2.0724137 -198.13648 0 2109200 -198.13649 -198.13649 0.28864946 0.33127388 0.22775268 0.30692183 -198.13649 0 2109300 -198.13649 -198.13649 0.052434037 -0.040403113 0.14248687 0.055218357 -198.13649 0 2109400 -198.13649 -198.13649 -0.012841304 -0.0088755059 -0.015626527 -0.014021879 -198.13649 0 2109500 -198.13649 -198.13649 0.010432168 0.0052543519 0.0081908565 0.017851296 -198.13649 0 2109600 -198.13649 -198.13649 -0.048159212 -0.027573995 -0.017205524 -0.099698118 -198.13649 0 2109700 -198.13649 -198.13649 0.014004631 0.03269533 -0.0087095508 0.018028113 -198.13649 0 2109800 -198.13649 -198.13649 1.1579478e-07 -6.4937027e-07 -8.072458e-07 1.8040004e-06 -198.13649 0 2109900 -198.13649 -198.13649 -1.2951017e-09 -9.0497733e-09 6.6128626e-08 -6.0964158e-08 -198.13649 0 2110000 -198.13649 -198.13649 -2.9518434e-09 -5.7014135e-09 9.8844673e-12 -3.164001e-09 -198.13649 0 2110100 -198.13649 -198.13649 -2.3974121e-10 -4.4114948e-10 2.5348255e-10 -5.315567e-10 -198.13649 0 2110149 -198.13649 -198.13649 -7.126047e-11 6.1749506e-11 -6.956318e-11 -2.0596774e-10 -198.13649 0 Loop time of 25.6053 on 1 procs for 1264 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.135975262 -198.13648632 -198.13648632 Force two-norm initial, final = 0.256487 1.33768e-12 Force max component initial, final = 0.228737 8.3923e-13 Final line search alpha, max atom move = 1 8.3923e-13 Iterations, force evaluations = 1264 2525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.331 | 23.331 | 23.331 | 0.0 | 91.12 Neigh | 0.86939 | 0.86939 | 0.86939 | 0.0 | 3.40 Comm | 0.3527 | 0.3527 | 0.3527 | 0.0 | 1.38 Output | 0.0005343 | 0.0005343 | 0.0005343 | 0.0 | 0.00 Modify | 0.014952 | 0.014952 | 0.014952 | 0.0 | 0.06 Other | | 1.037 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 154 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 : 2110149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2110149 -198.09387 -198.09387 13.742532 -39.458445 5.2124762 75.473565 -198.09387 0 2110200 -198.09474 -198.09474 2.5326536 1.7088826 2.2381617 3.6509163 -198.09474 0 2110300 -198.0948 -198.0948 1.8123056 2.4376227 -0.43292084 3.432215 -198.0948 0 2110400 -198.09481 -198.09481 -1.7172816 -2.1807417 -3.0838544 0.11275129 -198.09481 0 2110500 -198.09481 -198.09481 -0.081094719 -0.13714007 -0.13101418 0.024870088 -198.09481 0 2110600 -198.09481 -198.09481 -0.18840216 -0.057328374 -0.059023319 -0.44885479 -198.09481 0 2110700 -198.09481 -198.09481 -0.25726499 -0.08742535 -0.089165141 -0.59520448 -198.09481 0 2110800 -198.09481 -198.09481 -0.22519463 -0.093681877 -0.095208212 -0.48669379 -198.09481 0 2110900 -198.09481 -198.09481 0.084889568 0.15101511 0.14835637 -0.044702777 -198.09481 0 2111000 -198.09481 -198.09481 0.12552735 0.22636657 0.22720864 -0.076993159 -198.09481 0 2111100 -198.09481 -198.09481 0.08663399 0.16751742 0.16605745 -0.073672904 -198.09481 0 2111200 -198.09481 -198.09481 0.060858197 0.12084429 0.12090798 -0.059177673 -198.09481 0 2111300 -198.09481 -198.09481 0.027784137 0.039574136 0.049791885 -0.0060136081 -198.09481 0 2111400 -198.09481 -198.09481 0.0059539288 0.003586485 0.017670755 -0.0033954535 -198.09481 0 2111500 -198.09481 -198.09481 -2.9192588e-05 -0.0020155097 0.0022317727 -0.00030384079 -198.09481 0 2111550 -198.09481 -198.09481 -0.0030866505 0.00036219205 -0.0071522421 -0.0024699014 -198.09481 0 Loop time of 28.8229 on 1 procs for 1401 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.093869477 -198.094813228 -198.094813228 Force two-norm initial, final = 0.353213 3.14092e-05 Force max component initial, final = 0.307593 2.91468e-05 Final line search alpha, max atom move = 1 2.91468e-05 Iterations, force evaluations = 1401 2802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.027 | 26.027 | 26.027 | 0.0 | 90.30 Neigh | 1.3045 | 1.3045 | 1.3045 | 0.0 | 4.53 Comm | 0.43695 | 0.43695 | 0.43695 | 0.0 | 1.52 Output | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.00 Modify | 0.002948 | 0.002948 | 0.002948 | 0.0 | 0.01 Other | | 1.051 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 197 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2111550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2111550 -198.04412 -198.04412 15.960565 -52.139158 7.8142639 92.206588 -198.04412 0 2111600 -198.04532 -198.04532 1.314569 -2.2617261 -4.5945145 10.799948 -198.04532 0 2111700 -198.04542 -198.04542 -0.35522031 -0.76189453 -2.9581204 2.654354 -198.04542 0 2111800 -198.04544 -198.04544 -0.85580311 -0.53786315 -0.62875122 -1.4007949 -198.04544 0 2111900 -198.04544 -198.04544 -0.12882531 -0.033430096 -0.039358497 -0.31368732 -198.04544 0 2112000 -198.04544 -198.04544 -0.16251014 -0.083450157 -0.086215195 -0.31786507 -198.04544 0 2112100 -198.04544 -198.04544 -0.15558214 -0.091458183 -0.093260294 -0.28202793 -198.04544 0 2112200 -198.04544 -198.04544 -0.1785071 -0.10271569 -0.10560478 -0.32720084 -198.04544 0 2112300 -198.04544 -198.04544 0.030977411 0.0081063143 0.0066450509 0.078180866 -198.04544 0 2112400 -198.04544 -198.04544 -0.0010160693 -0.0008920869 0.0012564178 -0.0034125389 -198.04544 0 2112500 -198.04544 -198.04544 -0.035827515 -0.013042759 -0.054855304 -0.039584483 -198.04544 0 2112600 -198.04544 -198.04544 0.00023077941 -0.0008377996 0.0017285186 -0.00019838076 -198.04544 0 2112642 -198.04544 -198.04544 -2.9049103e-06 -2.9852499e-07 -9.9064142e-07 -7.4255644e-06 -198.04544 0 Loop time of 22.6482 on 1 procs for 1092 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.044119821 -198.04544041 -198.04544041 Force two-norm initial, final = 0.439136 1.02499e-06 Force max component initial, final = 0.375804 2.62484e-07 Final line search alpha, max atom move = 0.5 1.31242e-07 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.481 | 20.481 | 20.481 | 0.0 | 90.43 Neigh | 1.017 | 1.017 | 1.017 | 0.0 | 4.49 Comm | 0.35703 | 0.35703 | 0.35703 | 0.0 | 1.58 Output | 0.020834 | 0.020834 | 0.020834 | 0.0 | 0.09 Modify | 0.0023785 | 0.0023785 | 0.0023785 | 0.0 | 0.01 Other | | 0.77 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 200 Dangerous builds = 133 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2112642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2112642 -197.99085 -197.99085 18.84085 -54.665471 9.6482752 101.53974 -197.99085 0 2112700 -197.99224 -197.99224 -4.2386086 -4.1504845 -5.3751286 -3.1902127 -197.99224 0 2112800 -197.99235 -197.99235 -0.92297591 -3.0232026 -3.3658321 3.6201069 -197.99235 0 2112900 -197.99238 -197.99238 0.67927778 0.39597468 1.2552178 0.38664082 -197.99238 0 2113000 -197.99238 -197.99238 -0.074567171 -0.061734962 -0.070018655 -0.091947897 -197.99238 0 2113100 -197.99238 -197.99238 -0.093790362 -0.034273799 -0.034571816 -0.21252547 -197.99238 0 2113200 -197.99238 -197.99238 -0.1466045 -0.079478625 -0.078456676 -0.28187821 -197.99238 0 2113300 -197.99238 -197.99238 -0.14510378 -0.082464762 -0.09106468 -0.2617819 -197.99238 0 2113400 -197.99238 -197.99238 0.0099534717 0.047852021 0.012526454 -0.03051806 -197.99238 0 2113500 -197.99238 -197.99238 0.0045560468 -0.011197934 -0.0029215595 0.027787634 -197.99238 0 2113550 -197.99238 -197.99238 0.0015535983 0.0048885137 0.0039734157 -0.0042011345 -197.99238 0 Loop time of 19.3223 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.99085452 -197.992379308 -197.992379308 Force two-norm initial, final = 0.478439 3.42964e-05 Force max component initial, final = 0.413909 1.9937e-05 Final line search alpha, max atom move = 1 1.9937e-05 Iterations, force evaluations = 908 1815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.092 | 17.092 | 17.092 | 0.0 | 88.46 Neigh | 1.1167 | 1.1167 | 1.1167 | 0.0 | 5.78 Comm | 0.33571 | 0.33571 | 0.33571 | 0.0 | 1.74 Output | 0.00043893 | 0.00043893 | 0.00043893 | 0.0 | 0.00 Modify | 0.0019624 | 0.0019624 | 0.0019624 | 0.0 | 0.01 Other | | 0.7756 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 246 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2113550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2113550 -197.93776 -197.93776 17.448477 -58.850937 9.758301 101.43807 -197.93776 0 2113600 -197.93916 -197.93916 0.072196382 1.4973044 -3.8137624 2.5330471 -197.93916 0 2113700 -197.93925 -197.93925 3.1769136 1.5728253 2.7754721 5.1824434 -197.93925 0 2113800 -197.93926 -197.93926 -0.13345279 -0.080741672 -0.19280636 -0.12681035 -197.93926 0 2113900 -197.93926 -197.93926 0.12170835 0.18917356 0.20814064 -0.032189139 -197.93926 0 2114000 -197.93926 -197.93926 0.12574474 0.078791149 0.051965439 0.24647764 -197.93926 0 2114100 -197.93926 -197.93926 0.13574411 0.07221314 0.07579933 0.25921986 -197.93926 0 2114200 -197.93926 -197.93926 0.045542351 0.055713521 0.052950168 0.027963365 -197.93926 0 2114300 -197.93926 -197.93926 0.17975045 0.29987836 0.095845787 0.14352721 -197.93926 0 2114400 -197.93926 -197.93926 0.023627196 0.13084578 -0.038709158 -0.021255032 -197.93926 0 2114500 -197.93926 -197.93926 0.052909495 0.076770149 0.084506638 -0.002548303 -197.93926 0 2114600 -197.93926 -197.93926 0.097463458 0.11124469 0.047194114 0.13395157 -197.93926 0 2114700 -197.93926 -197.93926 0.058375743 0.049895709 0.062395161 0.062836358 -197.93926 0 2114800 -197.93926 -197.93926 0.0088019652 0.0045590621 0.01091281 0.010934024 -197.93926 0 2114871 -197.93926 -197.93926 -0.0013665657 0.0033203817 -0.017188562 0.0097684833 -197.93926 0 Loop time of 26.9329 on 1 procs for 1321 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.93775599 -197.939256756 -197.939256756 Force two-norm initial, final = 0.486423 8.19676e-05 Force max component initial, final = 0.41357 7.00824e-05 Final line search alpha, max atom move = 1 7.00824e-05 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.751 | 24.751 | 24.751 | 0.0 | 91.90 Neigh | 0.81394 | 0.81394 | 0.81394 | 0.0 | 3.02 Comm | 0.42962 | 0.42962 | 0.42962 | 0.0 | 1.60 Output | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.00 Modify | 0.0026934 | 0.0026934 | 0.0026934 | 0.0 | 0.01 Other | | 0.9346 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 148 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 : 2114871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2114871 -197.88794 -197.88794 15.94643 -56.131667 9.1933134 94.777644 -197.88794 0 2114900 -197.88912 -197.88912 0.5404656 2.1992578 1.4777249 -2.0555859 -197.88912 0 2115000 -197.88924 -197.88924 3.661137 2.7384006 0.92406499 7.3209454 -197.88924 0 2115100 -197.88925 -197.88925 -0.038800512 -1.1984022 0.27841747 0.80358317 -197.88925 0 2115200 -197.88926 -197.88926 -0.021007392 -0.065968394 0.037119638 -0.03417342 -197.88926 0 2115300 -197.88926 -197.88926 -0.12841152 -0.25235384 -0.23211234 0.099231611 -197.88926 0 2115400 -197.88926 -197.88926 0.30523595 0.064394722 0.48762895 0.36368418 -197.88926 0 2115500 -197.88926 -197.88926 -0.071653292 -0.0045200983 -0.032112923 -0.17832686 -197.88926 0 2115600 -197.88926 -197.88926 -0.081522679 -0.026537302 -0.031012789 -0.18701795 -197.88926 0 2115700 -197.88926 -197.88926 -0.075264267 -0.032846269 -0.036380783 -0.15656575 -197.88926 0 2115800 -197.88926 -197.88926 -0.068358992 -0.030986182 -0.035063722 -0.13902707 -197.88926 0 2115900 -197.88926 -197.88926 -0.063104981 -0.030431813 -0.033104857 -0.12577827 -197.88926 0 2116000 -197.88926 -197.88926 0.063539349 0.030772956 0.031013939 0.12883115 -197.88926 0 2116100 -197.88926 -197.88926 0.034710813 0.019149228 0.021400915 0.063582297 -197.88926 0 2116200 -197.88926 -197.88926 0.13839694 0.15992543 0.011523272 0.24374213 -197.88926 0 2116300 -197.88926 -197.88926 0.042939426 0.009546192 0.012493968 0.10677812 -197.88926 0 2116400 -197.88926 -197.88926 0.070324216 0.030053016 0.033772547 0.14714709 -197.88926 0 2116500 -197.88926 -197.88926 0.066346487 0.031412432 0.034703044 0.13292398 -197.88926 0 2116600 -197.88926 -197.88926 0.059913724 0.03021529 0.032923419 0.11660246 -197.88926 0 2116700 -197.88926 -197.88926 -0.040431649 -0.019794292 -0.021762824 -0.07973783 -197.88926 0 2116800 -197.88926 -197.88926 -0.036913018 -0.019137007 -0.020786115 -0.070815931 -197.88926 0 2116900 -197.88926 -197.88926 -0.026425428 -0.015483665 -0.016489818 -0.047302801 -197.88926 0 2117000 -197.88926 -197.88926 0.0048748585 -0.0039524089 -0.0031607632 0.021737747 -197.88926 0 2117100 -197.88926 -197.88926 0.036310665 0.069264949 0.060184883 -0.020517838 -197.88926 0 2117200 -197.88926 -197.88926 0.023988082 0.046436297 0.049106372 -0.023578423 -197.88926 0 2117300 -197.88926 -197.88926 0.020239983 0.042378977 0.037730773 -0.0193898 -197.88926 0 2117400 -197.88926 -197.88926 0.011497438 0.021006874 0.020184666 -0.0066992277 -197.88926 0 2117500 -197.88926 -197.88926 0.015133709 0.03018997 0.028862458 -0.013651302 -197.88926 0 2117600 -197.88926 -197.88926 -0.06535069 -0.05333705 -0.046035958 -0.096679061 -197.88926 0 2117700 -197.88926 -197.88926 0.024090111 0.035730533 0.034126108 0.0024136914 -197.88926 0 2117800 -197.88926 -197.88926 0.02108034 0.041558791 0.038923526 -0.017241298 -197.88926 0 2117900 -197.88926 -197.88926 0.014160279 0.026581788 0.026388058 -0.010489007 -197.88926 0 2118000 -197.88926 -197.88926 -0.0082572271 -0.056474588 -0.057389054 0.089091961 -197.88926 0 2118100 -197.88926 -197.88926 -0.024047779 -0.018508222 -0.022922454 -0.030712662 -197.88926 0 2118200 -197.88926 -197.88926 -0.036651291 -0.023925861 -0.018618495 -0.067409515 -197.88926 0 2118300 -197.88926 -197.88926 -0.034152607 -0.021979304 -0.021352917 -0.059125599 -197.88926 0 2118400 -197.88926 -197.88926 0.020851514 0.033663671 0.03364569 -0.0047548195 -197.88926 0 2118500 -197.88926 -197.88926 0.023483063 0.053399454 0.054625533 -0.037575797 -197.88926 0 2118600 -197.88926 -197.88926 0.017947907 0.044291199 0.040104074 -0.030551551 -197.88926 0 2118700 -197.88926 -197.88926 -0.019814453 0.0085275978 0.022654062 -0.090625019 -197.88926 0 2118800 -197.88926 -197.88926 0.045946258 0.025835299 0.02350576 0.088497716 -197.88926 0 2118900 -197.88926 -197.88926 0.027283467 0.019242242 0.01855938 0.04404878 -197.88926 0 2119000 -197.88926 -197.88926 0.047826808 0.020107246 0.021066758 0.10230642 -197.88926 0 2119100 -197.88926 -197.88926 0.015478864 0.0083144887 0.0088034965 0.029318606 -197.88926 0 2119200 -197.88926 -197.88926 0.013512985 0.0088572 0.0092253459 0.02245641 -197.88926 0 2119300 -197.88926 -197.88926 0.0020653884 0.0023185741 0.0022749797 0.0016026113 -197.88926 0 2119395 -197.88926 -197.88926 -1.9124168e-06 6.8606304e-05 -8.805219e-05 1.3708636e-05 -197.88926 0 Loop time of 90.5514 on 1 procs for 4524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.887944223 -197.889258917 -197.889258917 Force two-norm initial, final = 0.456996 3.09705e-06 Force max component initial, final = 0.386481 7.19263e-07 Final line search alpha, max atom move = 0.5 3.59631e-07 Iterations, force evaluations = 4524 9047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.254 | 84.254 | 84.254 | 0.0 | 93.05 Neigh | 1.2259 | 1.2259 | 1.2259 | 0.0 | 1.35 Comm | 1.2715 | 1.2715 | 1.2715 | 0.0 | 1.40 Output | 0.0020478 | 0.0020478 | 0.0020478 | 0.0 | 0.00 Modify | 0.034235 | 0.034235 | 0.034235 | 0.0 | 0.04 Other | | 3.763 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 224 Dangerous builds = 156 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2119395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2119395 -197.92609 -197.92609 -13.49508 1.8887112 28.39235 -70.766302 -197.92609 0 2119400 -197.92656 -197.92656 -9.4900632 -4.0425287 -15.435772 -8.9918889 -197.92656 0 2119500 -197.9268 -197.9268 -3.3934615 -4.4959675 -5.0574285 -0.62698848 -197.9268 0 2119600 -197.92682 -197.92682 1.7714765 1.2121571 1.8676748 2.2345977 -197.92682 0 2119700 -197.92682 -197.92682 -0.2353172 -0.16339095 -0.43664321 -0.10591745 -197.92682 0 2119800 -197.92683 -197.92683 0.48235628 0.50556499 0.38766952 0.55383434 -197.92683 0 2119900 -197.92683 -197.92683 0.10860622 0.043617519 0.053541668 0.22865946 -197.92683 0 2120000 -197.92683 -197.92683 0.020651502 0.087216814 0.091269384 -0.11653169 -197.92683 0 2120100 -197.92683 -197.92683 -0.048479532 -0.042880452 -0.032873951 -0.069684192 -197.92683 0 2120200 -197.92683 -197.92683 -0.060035472 -0.13066188 -0.1191261 0.06968156 -197.92683 0 2120300 -197.92683 -197.92683 -0.0095129027 -0.031946458 -0.031233844 0.034641593 -197.92683 0 2120400 -197.92683 -197.92683 0.034876076 0.059683263 0.045980775 -0.0010358108 -197.92683 0 2120500 -197.92683 -197.92683 -0.033326478 -0.024984472 -0.0099615885 -0.065033372 -197.92683 0 2120600 -197.92683 -197.92683 -0.035581232 -0.028124243 -0.018590176 -0.060029276 -197.92683 0 2120700 -197.92683 -197.92683 -0.017642221 -0.008762091 -0.009789772 -0.034374799 -197.92683 0 2120800 -197.92683 -197.92683 -0.014746238 0.0034721411 -0.031325676 -0.016385179 -197.92683 0 2120900 -197.92683 -197.92683 -1.6047479e-06 2.8918771e-05 -4.8226882e-06 -2.8910326e-05 -197.92683 0 2121000 -197.92683 -197.92683 -3.0449433e-07 -1.2028992e-07 -4.6567022e-07 -3.2752286e-07 -197.92683 0 2121033 -197.92683 -197.92683 -1.5544032e-07 -5.7335335e-07 -1.2392118e-06 1.3462441e-06 -197.92683 0 Loop time of 33.7441 on 1 procs for 1638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.926094056 -197.926826122 -197.926826122 Force two-norm initial, final = 0.315779 7.86229e-09 Force max component initial, final = 0.288599 5.49099e-09 Final line search alpha, max atom move = 1 5.49099e-09 Iterations, force evaluations = 1638 3274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.56 | 30.56 | 30.56 | 0.0 | 90.56 Neigh | 1.2519 | 1.2519 | 1.2519 | 0.0 | 3.71 Comm | 0.66808 | 0.66808 | 0.66808 | 0.0 | 1.98 Output | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.00 Modify | 0.0035357 | 0.0035357 | 0.0035357 | 0.0 | 0.01 Other | | 1.26 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 262 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2121033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2121033 -197.88349 -197.88349 15.302926 -49.402861 12.546385 82.765254 -197.88349 0 2121100 -197.88441 -197.88441 -0.27037907 -2.6439159 5.8030625 -3.9702838 -197.88441 0 2121200 -197.88445 -197.88445 -0.1837672 -0.48051146 -0.43069247 0.35990232 -197.88445 0 2121300 -197.88446 -197.88446 0.084592512 -0.061549547 -0.011211929 0.32653901 -197.88446 0 2121400 -197.88446 -197.88446 0.20471687 0.3236866 -0.091269166 0.38173318 -197.88446 0 2121500 -197.88446 -197.88446 0.040997905 -0.0475313 -0.024363612 0.19488863 -197.88446 0 2121600 -197.88446 -197.88446 -0.018105285 -0.025112514 -0.043174671 0.01397133 -197.88446 0 2121700 -197.88446 -197.88446 -0.041315008 -0.036445933 -0.04030466 -0.04719443 -197.88446 0 2121800 -197.88446 -197.88446 -0.092737453 -0.054159184 -0.027166009 -0.19688717 -197.88446 0 2121900 -197.88446 -197.88446 -0.024766103 -0.015311181 -0.035435367 -0.023551759 -197.88446 0 2122000 -197.88446 -197.88446 0.0078553771 0.0056520631 0.012302864 0.0056112041 -197.88446 0 2122100 -197.88446 -197.88446 0.0070517727 0.0034068072 0.0076072531 0.010141258 -197.88446 0 2122200 -197.88446 -197.88446 0.003505986 -0.0030887971 0.0051421262 0.0084646288 -197.88446 0 2122300 -197.88446 -197.88446 -0.08369941 -0.26351397 -0.12120313 0.13361887 -197.88446 0 2122400 -197.88446 -197.88446 0.14653362 0.045784633 0.066981882 0.32683434 -197.88446 0 2122500 -197.88446 -197.88446 -0.10502414 -0.0465386 -0.021789701 -0.24674411 -197.88446 0 2122600 -197.88446 -197.88446 0.024542005 0.031789674 0.025727222 0.016109118 -197.88446 0 2122700 -197.88446 -197.88446 0.0013029419 -0.00063573708 0.002432688 0.0021118748 -197.88446 0 2122800 -197.88446 -197.88446 0.0062273346 0.015047913 -0.0034178769 0.007051967 -197.88446 0 2122900 -197.88446 -197.88446 -0.00071765812 -0.00055241695 -0.0020985198 0.00049796238 -197.88446 0 2123000 -197.88446 -197.88446 -0.0012698751 -0.0051068411 -0.00013011337 0.0014273291 -197.88446 0 2123029 -197.88446 -197.88446 -0.0016089303 -0.0011964661 -0.0047050051 0.0010746803 -197.88446 0 Loop time of 40.3535 on 1 procs for 1996 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.883491965 -197.884457358 -197.884457358 Force two-norm initial, final = 0.401505 2.27952e-05 Force max component initial, final = 0.337502 1.9187e-05 Final line search alpha, max atom move = 1 1.9187e-05 Iterations, force evaluations = 1996 3991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.259 | 37.259 | 37.259 | 0.0 | 92.33 Neigh | 0.66822 | 0.66822 | 0.66822 | 0.0 | 1.66 Comm | 0.69414 | 0.69414 | 0.69414 | 0.0 | 1.72 Output | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.00 Modify | 0.036971 | 0.036971 | 0.036971 | 0.0 | 0.09 Other | | 1.695 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 156 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 : 2123029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2123029 -197.84855 -197.84855 12.651382 -40.913612 10.421247 68.446512 -197.84855 0 2123100 -197.84919 -197.84919 -0.92639948 -3.1897285 -2.0131229 2.423653 -197.84919 0 2123200 -197.84921 -197.84921 0.51574007 1.3386384 0.50717389 -0.29859206 -197.84921 0 2123300 -197.84921 -197.84921 0.24117278 0.16159805 0.24429388 0.31762639 -197.84921 0 2123400 -197.84921 -197.84921 -0.0064542195 -0.0025743636 -0.015715454 -0.0010728412 -197.84921 0 2123500 -197.84921 -197.84921 0.016712661 0.078731757 0.01495264 -0.043546414 -197.84921 0 2123600 -197.84921 -197.84921 -0.088011384 -0.049560464 -0.050195277 -0.16427841 -197.84921 0 2123700 -197.84921 -197.84921 -0.058937933 -0.16341736 -0.088560406 0.075163967 -197.84921 0 2123800 -197.84921 -197.84921 -0.05516546 -0.088508351 -0.044748855 -0.032239174 -197.84921 0 2123900 -197.84921 -197.84921 0.039818965 0.057205122 0.075847419 -0.013595646 -197.84921 0 2124000 -197.84921 -197.84921 0.028593608 0.065853887 0.057322022 -0.037395084 -197.84921 0 2124100 -197.84921 -197.84921 -0.025511333 -0.0017696741 -0.010058626 -0.064705699 -197.84921 0 2124137 -197.84921 -197.84921 0.0011649714 0.004450636 0.0033361003 -0.004291822 -197.84921 0 Loop time of 22.5415 on 1 procs for 1108 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.848554126 -197.849214327 -197.849214327 Force two-norm initial, final = 0.332265 5.10093e-05 Force max component initial, final = 0.279156 1.81576e-05 Final line search alpha, max atom move = 1 1.81576e-05 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.753 | 20.753 | 20.753 | 0.0 | 92.07 Neigh | 0.5639 | 0.5639 | 0.5639 | 0.0 | 2.50 Comm | 0.31355 | 0.31355 | 0.31355 | 0.0 | 1.39 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.0023434 | 0.0023434 | 0.0023434 | 0.0 | 0.01 Other | | 0.9082 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 2124137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2124137 -197.82238 -197.82238 9.8697354 -30.001095 7.7443197 51.865981 -197.82238 0 2124200 -197.82274 -197.82274 0.20125817 0.86576307 -2.3182431 2.0562545 -197.82274 0 2124300 -197.82275 -197.82275 0.83302367 0.28444097 1.20151 1.0131201 -197.82275 0 2124400 -197.82275 -197.82275 0.24033414 0.17695421 -0.23325909 0.77730731 -197.82275 0 2124500 -197.82275 -197.82275 0.14582556 -0.059316129 0.073773427 0.42301939 -197.82275 0 2124600 -197.82276 -197.82276 0.070999617 0.10103282 -0.0095993358 0.12156536 -197.82276 0 2124700 -197.82276 -197.82276 0.12091392 0.052350868 0.045925134 0.26446576 -197.82276 0 2124800 -197.82276 -197.82276 0.10944589 0.036560481 0.070756604 0.22102059 -197.82276 0 2124900 -197.82276 -197.82276 0.06580125 0.011129993 0.053796914 0.13247684 -197.82276 0 2125000 -197.82276 -197.82276 0.10504587 0.023812786 0.069526331 0.22179848 -197.82276 0 2125100 -197.82276 -197.82276 0.095272869 0.16404157 0.15287817 -0.031101131 -197.82276 0 2125200 -197.82276 -197.82276 -0.0075037077 -0.047371668 0.016668874 0.0081916709 -197.82276 0 2125300 -197.82276 -197.82276 -0.0048355422 -0.0034705051 -0.011767339 0.0007312176 -197.82276 0 2125400 -197.82276 -197.82276 -0.010109854 -0.0085836244 -0.0049993782 -0.016746559 -197.82276 0 2125500 -197.82276 -197.82276 -0.00010105386 0.00053902132 -0.00039753802 -0.0004446449 -197.82276 0 2125600 -197.82276 -197.82276 -0.0010956346 -0.011546569 0.0033679084 0.0048917566 -197.82276 0 2125700 -197.82276 -197.82276 0.006920987 0.011351497 0.010131966 -0.00072050164 -197.82276 0 2125728 -197.82276 -197.82276 0.0002262801 0.0077216085 -0.0069161305 -0.00012663776 -197.82276 0 Loop time of 31.978 on 1 procs for 1591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.822380648 -197.822755874 -197.822755874 Force two-norm initial, final = 0.24966 4.24536e-05 Force max component initial, final = 0.21156 3.15038e-05 Final line search alpha, max atom move = 1 3.15038e-05 Iterations, force evaluations = 1591 3181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.838 | 29.838 | 29.838 | 0.0 | 93.31 Neigh | 0.51565 | 0.51565 | 0.51565 | 0.0 | 1.61 Comm | 0.38744 | 0.38744 | 0.38744 | 0.0 | 1.21 Output | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.00 Modify | 0.003406 | 0.003406 | 0.003406 | 0.0 | 0.01 Other | | 1.233 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2125728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2125728 -197.80599 -197.80599 5.9507683 -19.209303 4.752026 32.309582 -197.80599 0 2125800 -197.80613 -197.80613 -0.35104324 -0.5267375 -0.64902087 0.12262865 -197.80613 0 2125900 -197.80614 -197.80614 -0.31943546 -0.2905214 -0.40155189 -0.2662331 -197.80614 0 2126000 -197.80614 -197.80614 0.16460736 0.20808216 0.21446002 0.071279905 -197.80614 0 2126100 -197.80614 -197.80614 0.077897759 0.16080107 0.16764649 -0.094754276 -197.80614 0 2126200 -197.80614 -197.80614 -0.036334812 -0.09591196 -0.062672478 0.049580002 -197.80614 0 2126300 -197.80614 -197.80614 -0.057857903 -0.13373814 -0.10507116 0.065235593 -197.80614 0 2126400 -197.80614 -197.80614 -0.041984077 -0.094951335 -0.10532833 0.074327435 -197.80614 0 2126500 -197.80614 -197.80614 -0.040182693 -0.04606387 -0.035040677 -0.039443531 -197.80614 0 2126600 -197.80614 -197.80614 0.0038219633 -0.10319594 0.1726631 -0.058001267 -197.80614 0 2126700 -197.80614 -197.80614 0.054819213 0.038537193 0.043724707 0.082195738 -197.80614 0 2126800 -197.80614 -197.80614 -0.018606067 -0.020376865 -0.020365963 -0.015075372 -197.80614 0 2126900 -197.80614 -197.80614 0.0031766389 0.0043905764 0.0024897856 0.0026495547 -197.80614 0 2127000 -197.80614 -197.80614 -0.0022492486 -0.0020974097 -0.0019905544 -0.0026597818 -197.80614 0 2127100 -197.80614 -197.80614 -0.0010021906 -0.0004696088 0.0027626237 -0.0052995869 -197.80614 0 2127144 -197.80614 -197.80614 1.9640507e-06 -4.1800197e-06 2.7871378e-05 -1.7799207e-05 -197.80614 0 Loop time of 28.3315 on 1 procs for 1416 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.805986803 -197.806136854 -197.806136854 Force two-norm initial, final = 0.156618 2.48347e-06 Force max component initial, final = 0.131803 5.30417e-07 Final line search alpha, max atom move = 0.5 2.65209e-07 Iterations, force evaluations = 1416 2832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.514 | 26.514 | 26.514 | 0.0 | 93.58 Neigh | 0.32 | 0.32 | 0.32 | 0.0 | 1.13 Comm | 0.33959 | 0.33959 | 0.33959 | 0.0 | 1.20 Output | 0.0088091 | 0.0088091 | 0.0088091 | 0.0 | 0.03 Modify | 0.0031147 | 0.0031147 | 0.0031147 | 0.0 | 0.01 Other | | 1.146 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 2127144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2127144 -197.79996 -197.79996 1.5659143 -8.8078954 1.5205943 11.985044 -197.79996 0 2127200 -197.79999 -197.79999 0.018826388 -0.52594912 0.11454345 0.46788484 -197.79999 0 2127300 -197.79999 -197.79999 -0.010462873 0.062955794 0.020495954 -0.11484037 -197.79999 0 2127400 -197.79999 -197.79999 -0.14558587 -0.050483074 -0.065768875 -0.32050565 -197.79999 0 2127500 -197.79999 -197.79999 -0.062708699 0.12921297 0.087926449 -0.40526552 -197.79999 0 2127600 -197.79999 -197.79999 0.059242643 0.038704757 0.041602377 0.097420795 -197.79999 0 2127700 -197.79999 -197.79999 -0.035569017 -0.020146505 -0.018457929 -0.068102617 -197.79999 0 2127800 -197.79999 -197.79999 -0.019842631 -0.0240497 -0.020413749 -0.015064444 -197.79999 0 2127900 -197.79999 -197.79999 -0.010609776 -0.01328371 -0.0049992158 -0.013546403 -197.79999 0 2128000 -197.79999 -197.79999 0.0041441467 0.0020972447 -0.015149931 0.025485126 -197.79999 0 2128100 -197.79999 -197.79999 -0.00043439101 -0.012577151 0.0056529965 0.0056209811 -197.79999 0 2128200 -197.79999 -197.79999 0.061456107 -0.033103689 0.023737031 0.19373498 -197.79999 0 2128300 -197.79999 -197.79999 -0.010040279 -0.019266268 -0.019343044 0.0084884741 -197.79999 0 2128400 -197.79999 -197.79999 0.013059269 0.014708773 0.01482627 0.009642764 -197.79999 0 2128500 -197.79999 -197.79999 0.017999329 0.018646358 0.024556637 0.010794992 -197.79999 0 2128600 -197.79999 -197.79999 -0.0010227945 -0.015443481 -0.017257233 0.029632331 -197.79999 0 2128628 -197.79999 -197.79999 -1.3206928e-05 0.00032050041 0.0012779422 -0.0016380634 -197.79999 0 Loop time of 29.4056 on 1 procs for 1484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.799962942 -197.799987093 -197.799987093 Force two-norm initial, final = 0.0618358 1.2694e-05 Force max component initial, final = 0.0488946 6.68253e-06 Final line search alpha, max atom move = 1 6.68253e-06 Iterations, force evaluations = 1484 2968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.551 | 27.551 | 27.551 | 0.0 | 93.69 Neigh | 0.1898 | 0.1898 | 0.1898 | 0.0 | 0.65 Comm | 0.5039 | 0.5039 | 0.5039 | 0.0 | 1.71 Output | 0.00070858 | 0.00070858 | 0.00070858 | 0.0 | 0.00 Modify | 0.011385 | 0.011385 | 0.011385 | 0.0 | 0.04 Other | | 1.149 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 24 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2128628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128628 -197.80454 -197.80454 0.15430455 7.6265729 -0.26515038 -6.8985088 -197.80454 0 2128700 -197.80455 -197.80455 0.1182355 0.26526577 0.26596583 -0.17652511 -197.80455 0 2128800 -197.80455 -197.80455 0.17583369 0.11508135 0.1118007 0.30061903 -197.80455 0 2128900 -197.80455 -197.80455 0.12642636 0.039077642 0.05942613 0.28077531 -197.80455 0 2129000 -197.80455 -197.80455 0.060186769 0.021382222 0.026570852 0.13260723 -197.80455 0 2129100 -197.80455 -197.80455 0.11638683 0.046122841 0.057753114 0.24528453 -197.80455 0 2129200 -197.80455 -197.80455 0.094831492 0.040205181 0.048049578 0.19623972 -197.80455 0 2129300 -197.80455 -197.80455 0.067432217 0.032481932 0.037038761 0.13277596 -197.80455 0 2129400 -197.80455 -197.80455 -0.046601197 -0.016625748 -0.021206946 -0.1019709 -197.80455 0 2129500 -197.80455 -197.80455 -0.038371198 -0.01776005 -0.020911186 -0.076442357 -197.80455 0 2129600 -197.80455 -197.80455 -0.033822173 -0.017075159 -0.01948921 -0.06490215 -197.80455 0 2129655 -197.80455 -197.80455 0.0034528265 -0.0012307808 -0.00056938718 0.012158647 -197.80455 0 Loop time of 20.2392 on 1 procs for 1027 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.804537813 -197.804550744 -197.804550744 Force two-norm initial, final = 0.0426601 5.2271e-05 Force max component initial, final = 0.031114 4.96042e-05 Final line search alpha, max atom move = 1 4.96042e-05 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.93 | 18.93 | 18.93 | 0.0 | 93.53 Neigh | 0.056263 | 0.056263 | 0.056263 | 0.0 | 0.28 Comm | 0.28821 | 0.28821 | 0.28821 | 0.0 | 1.42 Output | 0.016867 | 0.016867 | 0.016867 | 0.0 | 0.08 Modify | 0.014389 | 0.014389 | 0.014389 | 0.0 | 0.07 Other | | 0.9332 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2129655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2129655 -197.8195 -197.8195 -6.1859901 15.102135 -4.0634308 -29.596674 -197.8195 0 2129700 -197.81961 -197.81961 -1.3119308 -2.1101459 -0.90820216 -0.91744439 -197.81961 0 2129800 -197.81962 -197.81962 -2.083635 -1.2188434 -2.4434723 -2.5885894 -197.81962 0 2129900 -197.81962 -197.81962 -0.048206783 -0.13542036 0.057535153 -0.066735139 -197.81962 0 2130000 -197.81962 -197.81962 0.010706057 -0.0087917363 -0.093340336 0.13425024 -197.81962 0 2130100 -197.81962 -197.81962 -0.10626073 -0.029979636 -0.044634371 -0.24416818 -197.81962 0 2130200 -197.81962 -197.81962 -0.14167787 -0.059928312 -0.060904413 -0.3042009 -197.81962 0 2130300 -197.81962 -197.81962 -0.14846495 -0.063127552 -0.077518879 -0.30474843 -197.81962 0 2130400 -197.81962 -197.81962 -0.085062435 -0.038681253 -0.041690091 -0.17481596 -197.81962 0 2130500 -197.81962 -197.81962 -0.073849962 -0.034602177 -0.042190845 -0.14475686 -197.81962 0 2130600 -197.81962 -197.81962 -0.073738045 -0.035763658 -0.043033817 -0.14241666 -197.81962 0 2130700 -197.81962 -197.81962 -0.033139441 -0.023897045 -0.025320223 -0.050201054 -197.81962 0 2130800 -197.81962 -197.81962 0.030989206 0.020892865 0.021161916 0.050912837 -197.81962 0 2130900 -197.81962 -197.81962 0.033432182 0.022196405 0.023076393 0.055023749 -197.81962 0 2131000 -197.81962 -197.81962 0.023344524 0.013583305 0.015598149 0.040852117 -197.81962 0 2131087 -197.81962 -197.81962 -0.00010516876 -0.00013421305 -7.0593166e-05 -0.00011070007 -197.81962 0 Loop time of 28.7962 on 1 procs for 1432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.81949677 -197.819619857 -197.819619857 Force two-norm initial, final = 0.138395 1.93567e-06 Force max component initial, final = 0.120743 5.47453e-07 Final line search alpha, max atom move = 1 5.47453e-07 Iterations, force evaluations = 1432 2864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.809 | 26.809 | 26.809 | 0.0 | 93.10 Neigh | 0.54165 | 0.54165 | 0.54165 | 0.0 | 1.88 Comm | 0.43394 | 0.43394 | 0.43394 | 0.0 | 1.51 Output | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.00 Modify | 0.0030718 | 0.0030718 | 0.0030718 | 0.0 | 0.01 Other | | 1.008 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 97 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 : 2131087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2131087 -197.84432 -197.84432 -7.4855341 28.664571 -4.8198968 -46.301276 -197.84432 0 2131100 -197.84455 -197.84455 -5.319393 2.3576533 -11.080528 -7.2353041 -197.84455 0 2131200 -197.84462 -197.84462 1.9646457 0.19812343 4.2094956 1.486318 -197.84462 0 2131300 -197.84464 -197.84464 -0.41552312 -0.44343095 -0.69225237 -0.11088603 -197.84464 0 2131400 -197.84464 -197.84464 0.029673862 -0.0028586932 -0.016523381 0.10840366 -197.84464 0 2131500 -197.84464 -197.84464 -0.039528182 -0.009285913 0.035620056 -0.14491869 -197.84464 0 2131600 -197.84464 -197.84464 -0.072980594 -0.030547419 -0.035250252 -0.15314411 -197.84464 0 2131700 -197.84464 -197.84464 -0.063144158 -0.028696256 -0.039208555 -0.12152766 -197.84464 0 2131800 -197.84464 -197.84464 -0.030150964 -0.013583397 -0.016922874 -0.059946621 -197.84464 0 2131900 -197.84464 -197.84464 -0.043316918 -0.021696887 -0.027740197 -0.080513669 -197.84464 0 2132000 -197.84464 -197.84464 -0.050647323 -0.029032077 -0.030403485 -0.092506407 -197.84464 0 2132100 -197.84464 -197.84464 -0.039051405 -0.025524169 -0.025452179 -0.066177865 -197.84464 0 2132200 -197.84464 -197.84464 0.019994368 0.012621699 0.014134615 0.03322679 -197.84464 0 2132300 -197.84464 -197.84464 0.014739406 0.0092483443 0.011553896 0.023415976 -197.84464 0 2132400 -197.84464 -197.84464 0.013283968 0.010557952 0.0097171145 0.019576837 -197.84464 0 2132415 -197.84464 -197.84464 0.0052982182 0.0072204056 0.0086896796 -1.5430431e-05 -197.84464 0 Loop time of 27.1697 on 1 procs for 1328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.84432308 -197.84463975 -197.84463975 Force two-norm initial, final = 0.225959 4.80637e-05 Force max component initial, final = 0.188874 3.54465e-05 Final line search alpha, max atom move = 1 3.54465e-05 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.837 | 24.837 | 24.837 | 0.0 | 91.41 Neigh | 0.75194 | 0.75194 | 0.75194 | 0.0 | 2.77 Comm | 0.3829 | 0.3829 | 0.3829 | 0.0 | 1.41 Output | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.00 Modify | 0.015132 | 0.015132 | 0.015132 | 0.0 | 0.06 Other | | 1.182 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 150 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 : 2132415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2132415 -197.87801 -197.87801 -10.898961 38.692882 -8.2555542 -63.134211 -197.87801 0 2132500 -197.87859 -197.87859 -0.65749386 -0.43353153 0.46803898 -2.006989 -197.87859 0 2132600 -197.8786 -197.8786 -0.13866522 -0.66649358 0.88032877 -0.62983084 -197.8786 0 2132700 -197.8786 -197.8786 0.084246505 0.0068286303 0.062859116 0.18305177 -197.8786 0 2132800 -197.8786 -197.8786 0.016739763 -0.013377134 0.0017545039 0.061841918 -197.8786 0 2132900 -197.8786 -197.8786 0.025352033 0.00084453942 -0.00019085655 0.075402415 -197.8786 0 2133000 -197.8786 -197.8786 0.038747962 0.0038335992 0.0030765097 0.10933378 -197.8786 0 2133100 -197.8786 -197.8786 0.031428133 -0.00021718808 0.014996136 0.079505452 -197.8786 0 2133200 -197.8786 -197.8786 0.012525041 0.0082086475 0.0089385177 0.020427959 -197.8786 0 2133249 -197.8786 -197.8786 -0.0056804698 -0.0089064995 -0.008255059 0.000120149 -197.8786 0 Loop time of 17.0478 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 = -197.878010299 -197.87859716 -197.87859716 Force two-norm initial, final = 0.307853 5.20272e-05 Force max component initial, final = 0.257521 3.63185e-05 Final line search alpha, max atom move = 1 3.63185e-05 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.546 | 15.546 | 15.546 | 0.0 | 91.19 Neigh | 0.47741 | 0.47741 | 0.47741 | 0.0 | 2.80 Comm | 0.3208 | 0.3208 | 0.3208 | 0.0 | 1.88 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0017624 | 0.0017624 | 0.0017624 | 0.0 | 0.01 Other | | 0.7018 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2133249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2133249 -197.91908 -197.91908 -14.49767 46.402096 -12.087316 -77.807789 -197.91908 0 2133300 -197.91986 -197.91986 -3.6621816 1.9053297 -0.36598653 -12.525888 -197.91986 0 2133400 -197.91996 -197.91996 6.3058419 5.823368 6.1757809 6.9183769 -197.91996 0 2133500 -197.91997 -197.91997 0.79721227 0.12097422 1.0869831 1.1836795 -197.91997 0 2133600 -197.91997 -197.91997 -0.064569699 -0.038238487 -0.15262655 -0.0028440565 -197.91997 0 2133700 -197.91997 -197.91997 -0.073980855 -0.033692631 -0.01720412 -0.17104582 -197.91997 0 2133800 -197.91997 -197.91997 -0.089378464 -0.034575287 -0.045518171 -0.18804193 -197.91997 0 2133900 -197.91997 -197.91997 0.11605803 0.22765823 0.055462638 0.065053232 -197.91997 0 2134000 -197.91997 -197.91997 -0.02694787 -0.05222813 -0.055696378 0.027080897 -197.91997 0 2134100 -197.91997 -197.91997 -0.020076052 -0.07339334 -0.060318923 0.073484107 -197.91997 0 2134200 -197.91997 -197.91997 -0.0098429434 -0.039763364 -0.036584309 0.046818843 -197.91997 0 2134300 -197.91997 -197.91997 -0.023934488 -0.030058413 -0.029873538 -0.011871512 -197.91997 0 2134400 -197.91997 -197.91997 0.0016819946 0.031508851 0.012307618 -0.038770485 -197.91997 0 2134500 -197.91997 -197.91997 -0.0025371051 0.0030713319 -0.0029695092 -0.0077131379 -197.91997 0 2134600 -197.91997 -197.91997 0.0014027869 -0.0020244464 0.0026599455 0.0035728617 -197.91997 0 2134646 -197.91997 -197.91997 0.0023495041 0.0023427923 0.0018795942 0.0028261256 -197.91997 0 Loop time of 28.9587 on 1 procs for 1397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.919080388 -197.919969606 -197.919969606 Force two-norm initial, final = 0.37752 1.7848e-05 Force max component initial, final = 0.31734 1.1528e-05 Final line search alpha, max atom move = 1 1.1528e-05 Iterations, force evaluations = 1397 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.082 | 26.082 | 26.082 | 0.0 | 90.07 Neigh | 1.3286 | 1.3286 | 1.3286 | 0.0 | 4.59 Comm | 0.41139 | 0.41139 | 0.41139 | 0.0 | 1.42 Output | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.00 Modify | 0.023441 | 0.023441 | 0.023441 | 0.0 | 0.08 Other | | 1.113 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 232 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2134646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2134646 -197.9656 -197.9656 -14.843846 52.822153 -12.505744 -84.847948 -197.9656 0 2134700 -197.96663 -197.96663 -8.3319873 -14.366272 0.56363736 -11.193328 -197.96663 0 2134800 -197.9667 -197.9667 5.2776577 6.4185245 4.7255187 4.6889301 -197.9667 0 2134900 -197.96671 -197.96671 1.0212788 1.1880977 0.32942454 1.546314 -197.96671 0 2135000 -197.96672 -197.96672 0.036757506 0.2040932 -0.5236376 0.42981691 -197.96672 0 2135100 -197.96672 -197.96672 -0.05936162 -0.020258104 -0.0082134743 -0.14961328 -197.96672 0 2135200 -197.96672 -197.96672 -0.029983236 -0.1045919 -0.044562931 0.059205122 -197.96672 0 2135300 -197.96672 -197.96672 -0.10218774 -0.17072604 -0.078915215 -0.056921965 -197.96672 0 2135400 -197.96672 -197.96672 -0.016516604 -0.02423487 -0.024268874 -0.0010460675 -197.96672 0 2135500 -197.96672 -197.96672 -0.068877485 -0.038948966 -0.041321163 -0.12636233 -197.96672 0 2135600 -197.96672 -197.96672 -0.04071658 -0.021230636 -0.023259382 -0.077659722 -197.96672 0 2135700 -197.96672 -197.96672 -0.0018998358 0.0029414535 0.0023907652 -0.011031726 -197.96672 0 2135800 -197.96672 -197.96672 -0.001119943 7.2724547e-05 -0.002775046 -0.00065750757 -197.96672 0 2135899 -197.96672 -197.96672 -0.00028108062 0.00014117753 -3.1881885e-05 -0.0009525375 -197.96672 0 Loop time of 25.767 on 1 procs for 1253 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.965595109 -197.966716895 -197.966716895 Force two-norm initial, final = 0.416204 3.95354e-06 Force max component initial, final = 0.346012 3.88504e-06 Final line search alpha, max atom move = 1 3.88504e-06 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.248 | 23.248 | 23.248 | 0.0 | 90.22 Neigh | 0.92725 | 0.92725 | 0.92725 | 0.0 | 3.60 Comm | 0.32088 | 0.32088 | 0.32088 | 0.0 | 1.25 Output | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.00 Modify | 0.002753 | 0.002753 | 0.002753 | 0.0 | 0.01 Other | | 1.268 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 160 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 : 2135899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2135899 -198.01508 -198.01508 -16.97118 54.50707 -14.19283 -91.227778 -198.01508 0 2135900 -198.01521 -198.01521 3.7535899 10.729386 -5.3269532 5.8583367 -198.01521 0 2136000 -198.01631 -198.01631 4.2433603 4.5942764 1.8606584 6.2751459 -198.01631 0 2136100 -198.01636 -198.01636 -1.8744603 -4.1173857 -0.93953289 -0.56646219 -198.01636 0 2136200 -198.01637 -198.01637 0.24887527 0.28886274 0.23747291 0.22029016 -198.01637 0 2136300 -198.01637 -198.01637 -0.17517749 -0.060627939 0.015930897 -0.48083543 -198.01637 0 2136400 -198.01637 -198.01637 0.087120174 0.046795894 0.042300141 0.17226449 -198.01637 0 2136500 -198.01637 -198.01637 0.12532359 0.064161281 0.064807713 0.24700177 -198.01637 0 2136600 -198.01637 -198.01637 0.090545847 0.053707238 0.063327563 0.15460274 -198.01637 0 2136700 -198.01637 -198.01637 -0.067836066 -0.022858656 -0.031700901 -0.14894864 -198.01637 0 2136800 -198.01637 -198.01637 -0.034894027 -0.017540983 -0.017392157 -0.06974894 -198.01637 0 2136900 -198.01637 -198.01637 -0.021101991 -0.012617962 -0.011219192 -0.039468818 -198.01637 0 2136978 -198.01637 -198.01637 -0.0025881856 0.004331075 -0.0092009227 -0.0028947091 -198.01637 0 Loop time of 22.269 on 1 procs for 1079 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.015082261 -198.016373459 -198.016373459 Force two-norm initial, final = 0.442887 4.65813e-05 Force max component initial, final = 0.371967 3.75141e-05 Final line search alpha, max atom move = 1 3.75141e-05 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.021 | 20.021 | 20.021 | 0.0 | 89.91 Neigh | 0.87431 | 0.87431 | 0.87431 | 0.0 | 3.93 Comm | 0.35082 | 0.35082 | 0.35082 | 0.0 | 1.58 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.0022287 | 0.0022287 | 0.0022287 | 0.0 | 0.01 Other | | 1.02 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 192 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 : 2136978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2136978 -198.06432 -198.06432 -15.189844 54.979531 -13.852086 -86.696978 -198.06432 0 2137000 -198.06529 -198.06529 -9.7463991 -15.216326 -17.485849 3.4629771 -198.06529 0 2137100 -198.06552 -198.06552 0.23295232 3.4351235 -0.69579511 -2.0404715 -198.06552 0 2137200 -198.06556 -198.06556 1.9438049 1.4779234 1.8102209 2.5432704 -198.06556 0 2137300 -198.06557 -198.06557 -0.14846877 -0.0027929319 0.12262749 -0.56524086 -198.06557 0 2137400 -198.06557 -198.06557 0.13616198 0.2608445 0.25313454 -0.10549309 -198.06557 0 2137500 -198.06557 -198.06557 0.019456833 0.12311441 0.2076264 -0.27237031 -198.06557 0 2137600 -198.06558 -198.06558 0.053411748 0.25991398 0.10395313 -0.20363187 -198.06558 0 2137700 -198.06558 -198.06558 0.014878395 0.022176682 -0.026327062 0.048785565 -198.06558 0 2137800 -198.06558 -198.06558 0.074694213 0.11766321 0.15486866 -0.048449232 -198.06558 0 2137900 -198.06558 -198.06558 0.039245452 0.095747111 0.075988481 -0.053999236 -198.06558 0 2138000 -198.06558 -198.06558 0.044867258 0.1007801 0.097659795 -0.063838118 -198.06558 0 2138100 -198.06558 -198.06558 0.0052292884 0.0053960433 -0.0017849023 0.012076724 -198.06558 0 2138200 -198.06558 -198.06558 -0.0042124133 -0.0030906892 -0.0053463148 -0.0042002358 -198.06558 0 2138300 -198.06558 -198.06558 7.7746427e-07 0.00039606525 0.00092355875 -0.0013172916 -198.06558 0 2138400 -198.06558 -198.06558 3.9073812e-05 0.00010310573 -3.0014844e-05 4.4130547e-05 -198.06558 0 2138500 -198.06558 -198.06558 -3.144533e-08 1.0862216e-07 -1.3233828e-07 -7.0619868e-08 -198.06558 0 2138600 -198.06558 -198.06558 4.6689736e-09 1.2538686e-08 2.7994463e-09 -1.3312113e-09 -198.06558 0 2138700 -198.06558 -198.06558 -1.9111162e-08 -2.1857653e-08 -3.7048282e-09 -3.1771006e-08 -198.06558 0 2138800 -198.06558 -198.06558 -7.1696986e-10 -2.1152855e-10 -1.2798447e-09 -6.5953632e-10 -198.06558 0 2138822 -198.06558 -198.06558 -1.1049199e-09 -1.295562e-09 -2.1184504e-09 9.9252589e-11 -198.06558 0 Loop time of 38.1717 on 1 procs for 1844 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.064317502 -198.065575746 -198.065575746 Force two-norm initial, final = 0.428088 1.02656e-11 Force max component initial, final = 0.353433 8.6361e-12 Final line search alpha, max atom move = 1 8.6361e-12 Iterations, force evaluations = 1844 3686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.574 | 34.574 | 34.574 | 0.0 | 90.57 Neigh | 1.4626 | 1.4626 | 1.4626 | 0.0 | 3.83 Comm | 0.65463 | 0.65463 | 0.65463 | 0.0 | 1.71 Output | 0.00093126 | 0.00093126 | 0.00093126 | 0.0 | 0.00 Modify | 0.0044391 | 0.0044391 | 0.0044391 | 0.0 | 0.01 Other | | 1.475 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 282 Dangerous builds = 207 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2138822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2138822 -198.10958 -198.10958 -14.538659 49.970908 -12.742994 -80.84389 -198.10958 0 2138900 -198.11059 -198.11059 -2.9892612 -0.44484937 -5.5133547 -3.0095794 -198.11059 0 2139000 -198.11063 -198.11063 0.11579153 0.16683366 0.14579569 0.034745238 -198.11063 0 2139100 -198.11064 -198.11064 0.59041061 0.51663104 0.62085596 0.63374482 -198.11064 0 2139200 -198.11064 -198.11064 -0.21663452 -0.18997484 -0.15239875 -0.30752995 -198.11064 0 2139300 -198.11064 -198.11064 -0.099409468 -0.039373174 -0.039183753 -0.21967148 -198.11064 0 2139400 -198.11065 -198.11065 -0.13456898 -0.067667008 -0.065308529 -0.2707314 -198.11065 0 2139500 -198.11065 -198.11065 -0.14707771 -0.080116403 -0.085774516 -0.27534221 -198.11065 0 2139600 -198.11065 -198.11065 0.067167578 0.12411033 0.11028439 -0.032891986 -198.11065 0 2139700 -198.11065 -198.11065 0.047367826 0.073821433 0.093479963 -0.02519792 -198.11065 0 2139800 -198.11065 -198.11065 0.010549081 -0.044053973 0.015941902 0.059759313 -198.11065 0 2139900 -198.11065 -198.11065 0.0079601198 0.0039687033 0.0099185804 0.0099930759 -198.11065 0 2140000 -198.11065 -198.11065 -0.026219876 -0.022599846 -0.026190417 -0.029869365 -198.11065 0 2140100 -198.11065 -198.11065 0.0014094008 0.0055074326 -0.0013510353 7.1804957e-05 -198.11065 0 2140200 -198.11065 -198.11065 0.0089724493 0.014920744 -0.0027153479 0.014711952 -198.11065 0 2140300 -198.11065 -198.11065 0.0014058956 6.2301393e-05 0.0046861038 -0.00053071838 -198.11065 0 2140400 -198.11065 -198.11065 0.0012915082 0.0033030267 -0.0017148716 0.0022863695 -198.11065 0 2140500 -198.11065 -198.11065 0.00042515242 -0.00027598365 0.0010491948 0.00050224608 -198.11065 0 2140600 -198.11065 -198.11065 -0.0037867458 -0.0034960627 -0.0038213058 -0.0040428689 -198.11065 0 2140607 -198.11065 -198.11065 2.9213872e-06 3.9297295e-06 -5.1239568e-06 9.9583889e-06 -198.11065 0 Loop time of 36.4317 on 1 procs for 1785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.109575869 -198.110645549 -198.110645549 Force two-norm initial, final = 0.39611 2.47623e-06 Force max component initial, final = 0.329522 8.27773e-07 Final line search alpha, max atom move = 0.5 4.13886e-07 Iterations, force evaluations = 1785 3570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.305 | 33.305 | 33.305 | 0.0 | 91.42 Neigh | 1.1332 | 1.1332 | 1.1332 | 0.0 | 3.11 Comm | 0.60615 | 0.60615 | 0.60615 | 0.0 | 1.66 Output | 0.00084376 | 0.00084376 | 0.00084376 | 0.0 | 0.00 Modify | 0.028445 | 0.028445 | 0.028445 | 0.0 | 0.08 Other | | 1.358 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 205 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 : 2140607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2140607 -198.14684 -198.14684 -12.100623 41.706586 -11.190432 -66.818024 -198.14684 0 2140700 -198.14755 -198.14755 -3.4422791 -8.3717189 -4.5706479 2.6155295 -198.14755 0 2140800 -198.14757 -198.14757 0.24297337 0.54327208 0.67152951 -0.4858815 -198.14757 0 2140900 -198.14757 -198.14757 0.27703111 -0.40245127 -0.14988128 1.3834259 -198.14757 0 2141000 -198.14757 -198.14757 -0.11690865 -0.020407231 -0.032622608 -0.29769611 -198.14757 0 2141100 -198.14757 -198.14757 -0.15768712 -0.072675454 -0.065357312 -0.33502859 -198.14757 0 2141200 -198.14757 -198.14757 -0.13873452 -0.063307565 -0.068587187 -0.28430879 -198.14757 0 2141300 -198.14757 -198.14757 -0.11740561 -0.062512552 -0.058385849 -0.23131843 -198.14757 0 2141400 -198.14757 -198.14757 0.1729207 0.29661269 0.29767787 -0.075528472 -198.14757 0 2141500 -198.14757 -198.14757 0.065649742 0.12467122 0.12520103 -0.05292302 -198.14757 0 2141600 -198.14757 -198.14757 0.042239527 0.085553478 0.08589389 -0.044728787 -198.14757 0 2141700 -198.14757 -198.14757 0.035218408 0.036241615 0.036334828 0.033078782 -198.14757 0 2141800 -198.14757 -198.14757 0.0067639157 0.007825953 0.0089772523 0.0034885418 -198.14757 0 2141900 -198.14757 -198.14757 0.0029824843 0.0025486345 0.0025542392 0.0038445793 -198.14757 0 2142000 -198.14757 -198.14757 0.0012193673 -0.00034106914 -0.012819639 0.01681881 -198.14757 0 2142100 -198.14757 -198.14757 -2.343975e-08 -4.5856194e-06 5.1598804e-06 -6.4458018e-07 -198.14757 0 2142139 -198.14757 -198.14757 -7.5338503e-08 -1.4389484e-07 -4.9866595e-08 -3.2254073e-08 -198.14757 0 Loop time of 30.9138 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.146837388 -198.147574828 -198.147574828 Force two-norm initial, final = 0.328537 1.15281e-08 Force max component initial, final = 0.272314 2.74661e-09 Final line search alpha, max atom move = 0.5 1.3733e-09 Iterations, force evaluations = 1532 3063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.633 | 28.633 | 28.633 | 0.0 | 92.62 Neigh | 0.53901 | 0.53901 | 0.53901 | 0.0 | 1.74 Comm | 0.47217 | 0.47217 | 0.47217 | 0.0 | 1.53 Output | 0.0088272 | 0.0088272 | 0.0088272 | 0.0 | 0.03 Modify | 0.003427 | 0.003427 | 0.003427 | 0.0 | 0.01 Other | | 1.258 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 123 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2142139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142139 -198.17243 -198.17243 -8.0789365 29.737747 -7.8284399 -46.146117 -198.17243 0 2142200 -198.17278 -198.17278 1.0726319 0.80672144 1.8173599 0.59381442 -198.17278 0 2142300 -198.17279 -198.17279 -0.29876226 1.0439873 -0.50310249 -1.4371716 -198.17279 0 2142400 -198.1728 -198.1728 0.89741965 1.3551129 0.19342753 1.1437186 -198.1728 0 2142500 -198.1728 -198.1728 -0.004796054 0.019037181 -0.0058453252 -0.027580017 -198.1728 0 2142600 -198.1728 -198.1728 0.0012044789 0.0027738075 -0.0012503895 0.0020900187 -198.1728 0 2142700 -198.1728 -198.1728 -5.9376054e-05 0.00036628323 -0.0019034361 0.0013590247 -198.1728 0 2142726 -198.1728 -198.1728 -2.9032775e-05 -0.00032706467 -0.00067526203 0.00091522837 -198.1728 0 Loop time of 12.2257 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 = -198.172430281 -198.172800386 -198.172800386 Force two-norm initial, final = 0.228942 4.90844e-06 Force max component initial, final = 0.188047 3.73014e-06 Final line search alpha, max atom move = 1 3.73014e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.872 | 10.872 | 10.872 | 0.0 | 88.92 Neigh | 0.66387 | 0.66387 | 0.66387 | 0.0 | 5.43 Comm | 0.14804 | 0.14804 | 0.14804 | 0.0 | 1.21 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.01 Other | | 0.5406 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 112 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 : 2142726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142726 -198.18345 -198.18345 -2.9085341 14.249333 -4.7812908 -18.193644 -198.18345 0 2142800 -198.18352 -198.18352 -0.45231967 -0.20719663 -0.33115425 -0.81860812 -198.18352 0 2142900 -198.18352 -198.18352 -0.38475626 -0.15445407 -0.086307105 -0.9135076 -198.18352 0 2143000 -198.18352 -198.18352 -0.3011311 -0.15367178 -0.17684961 -0.5728719 -198.18352 0 2143100 -198.18352 -198.18352 0.055658192 0.085199625 0.1079384 -0.026163452 -198.18352 0 2143200 -198.18352 -198.18352 0.0018895519 0.009534914 0.081345448 -0.085211707 -198.18352 0 2143300 -198.18353 -198.18353 -0.0015737089 -0.0016067822 -0.0013035369 -0.0018108077 -198.18353 0 2143400 -198.18353 -198.18353 -0.00050501547 -6.8796235e-05 5.8365243e-05 -0.0015046154 -198.18353 0 2143500 -198.18353 -198.18353 -2.9761321e-05 -7.387375e-05 1.0625026e-05 -2.6035239e-05 -198.18353 0 2143600 -198.18353 -198.18353 -1.4448303e-05 -3.1585913e-05 2.2312378e-06 -1.3990233e-05 -198.18353 0 2143700 -198.18353 -198.18353 -2.2966149e-05 -4.4681994e-05 -1.9030291e-06 -2.2313424e-05 -198.18353 0 2143800 -198.18353 -198.18353 -1.1202626e-07 1.1422824e-05 -3.4986732e-07 -1.1409036e-05 -198.18353 0 2143848 -198.18353 -198.18353 6.5869264e-09 -8.1021857e-08 9.6793934e-08 3.9887031e-09 -198.18353 0 Loop time of 22.1913 on 1 procs for 1122 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.183453013 -198.183525007 -198.183525007 Force two-norm initial, final = 0.0976223 1.30957e-09 Force max component initial, final = 0.0741397 3.94446e-10 Final line search alpha, max atom move = 0.5 1.97223e-10 Iterations, force evaluations = 1122 2243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.755 | 20.755 | 20.755 | 0.0 | 93.53 Neigh | 0.14864 | 0.14864 | 0.14864 | 0.0 | 0.67 Comm | 0.334 | 0.334 | 0.334 | 0.0 | 1.51 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.010589 | 0.010589 | 0.010589 | 0.0 | 0.05 Other | | 0.943 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 2143848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2143848 -198.17851 -198.17851 0.88443732 -2.9900219 -1.3567923 7.0001262 -198.17851 0 2143900 -198.17853 -198.17853 -0.26142283 -0.07012725 -0.72213378 0.0079925511 -198.17853 0 2144000 -198.17853 -198.17853 -0.1560085 -0.08582202 -0.038378565 -0.34382491 -198.17853 0 2144100 -198.17853 -198.17853 -0.18608614 -0.10727846 -0.11712583 -0.33385415 -198.17853 0 2144200 -198.17853 -198.17853 -0.015451842 -0.01186118 -0.0089598792 -0.025534467 -198.17853 0 2144300 -198.17853 -198.17853 0.079480676 0.02565887 0.11070262 0.10208054 -198.17853 0 2144400 -198.17853 -198.17853 0.013073977 0.013745052 0.012778222 0.012698657 -198.17853 0 2144500 -198.17853 -198.17853 0.0064453282 0.0016842755 0.0082505381 0.0094011708 -198.17853 0 2144583 -198.17853 -198.17853 2.6611407e-05 0.00014996308 -7.7295945e-05 7.167086e-06 -198.17853 0 Loop time of 14.5122 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.178511111 -198.17853204 -198.17853204 Force two-norm initial, final = 0.0329209 5.68324e-06 Force max component initial, final = 0.028525 1.18924e-06 Final line search alpha, max atom move = 0.5 5.9462e-07 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.814 | 13.814 | 13.814 | 0.0 | 95.19 Neigh | 0.060607 | 0.060607 | 0.060607 | 0.0 | 0.42 Comm | 0.12504 | 0.12504 | 0.12504 | 0.0 | 0.86 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0016162 | 0.0016162 | 0.0016162 | 0.0 | 0.01 Other | | 0.5107 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 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 : 2144583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2144583 -198.15797 -198.15797 5.9401925 -20.199594 1.3481249 36.672047 -198.15797 0 2144600 -198.15815 -198.15815 1.5985849 1.9033402 -0.78437347 3.6767879 -198.15815 0 2144700 -198.15819 -198.15819 1.5282574 1.8986205 1.2684816 1.4176702 -198.15819 0 2144800 -198.1582 -198.1582 0.11819781 0.1284165 -0.1908129 0.41698984 -198.1582 0 2144900 -198.1582 -198.1582 0.22643124 0.12058196 0.15220743 0.40650432 -198.1582 0 2145000 -198.1582 -198.1582 -0.072910099 -0.031032806 -0.039667257 -0.14803023 -198.1582 0 2145100 -198.1582 -198.1582 0.072929883 0.0036724165 0.060397917 0.15471932 -198.1582 0 2145200 -198.1582 -198.1582 0.0010846809 -0.017876017 0.033877844 -0.012747784 -198.1582 0 2145300 -198.1582 -198.1582 0.00058598984 0.055733817 -0.047536312 -0.0064395362 -198.1582 0 2145400 -198.1582 -198.1582 -5.2680417e-05 2.4541399e-05 -0.0001474679 -3.5114754e-05 -198.1582 0 2145500 -198.1582 -198.1582 2.974548e-05 1.5098497e-05 5.3374767e-05 2.0763175e-05 -198.1582 0 2145592 -198.1582 -198.1582 -3.5444891e-06 6.1285765e-06 -7.804965e-06 -8.9570789e-06 -198.1582 0 Loop time of 20.5381 on 1 procs for 1009 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.157970846 -198.158200104 -198.158200104 Force two-norm initial, final = 0.173356 5.61114e-08 Force max component initial, final = 0.149437 3.64963e-08 Final line search alpha, max atom move = 1 3.64963e-08 Iterations, force evaluations = 1009 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.91 | 18.91 | 18.91 | 0.0 | 92.07 Neigh | 0.53165 | 0.53165 | 0.53165 | 0.0 | 2.59 Comm | 0.25664 | 0.25664 | 0.25664 | 0.0 | 1.25 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.00 Modify | 0.018885 | 0.018885 | 0.018885 | 0.0 | 0.09 Other | | 0.8203 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 93 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 : 2145592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2145592 -198.12395 -198.12395 12.483926 -33.199818 6.7023334 63.949262 -198.12395 0 2145600 -198.12435 -198.12435 -1.1273406 0.81879049 0.36706135 -4.5678737 -198.12435 0 2145700 -198.12457 -198.12457 -0.7105745 2.0883977 0.23798334 -4.4581045 -198.12457 0 2145800 -198.12459 -198.12459 -0.14030495 0.23913691 -0.21729438 -0.44275739 -198.12459 0 2145900 -198.12459 -198.12459 0.11288275 0.080515801 -0.01570257 0.27383501 -198.12459 0 2146000 -198.12459 -198.12459 0.38408965 0.13070143 0.1307938 0.89077372 -198.12459 0 2146100 -198.12459 -198.12459 0.20002035 0.081154034 0.082002764 0.43690426 -198.12459 0 2146200 -198.12459 -198.12459 0.20346132 0.092612599 0.092822712 0.42494866 -198.12459 0 2146300 -198.12459 -198.12459 -0.0070923673 0.027679901 0.026210722 -0.075167725 -198.12459 0 2146400 -198.12459 -198.12459 0.036773806 0.068378277 0.067996716 -0.026053575 -198.12459 0 2146500 -198.12459 -198.12459 0.050240892 0.097748752 0.097779231 -0.044805308 -198.12459 0 2146600 -198.12459 -198.12459 0.041607106 0.090270115 0.090354309 -0.055803106 -198.12459 0 2146700 -198.12459 -198.12459 -0.011001122 -0.0066086487 -0.016780793 -0.0096139235 -198.12459 0 2146800 -198.12459 -198.12459 -0.0029782623 -0.0042496904 -0.0042560557 -0.00042904078 -198.12459 0 2146900 -198.12459 -198.12459 0.0033673919 0.013931547 0.0083400783 -0.01216945 -198.12459 0 2147000 -198.12459 -198.12459 -0.00015370578 -0.0028209814 0.000398976 0.0019608881 -198.12459 0 2147100 -198.12459 -198.12459 0.0064575981 0.002470431 0.0029931166 0.013909247 -198.12459 0 2147200 -198.12459 -198.12459 0.011257985 0.006703223 0.0046138543 0.022456877 -198.12459 0 2147300 -198.12459 -198.12459 0.010677206 0.0047725218 0.0071658641 0.020093231 -198.12459 0 2147400 -198.12459 -198.12459 -0.0094254729 -0.015049571 -0.019081794 0.0058549465 -198.12459 0 2147500 -198.12459 -198.12459 0.0010236119 0.0033870618 -0.0036487529 0.0033325267 -198.12459 0 2147524 -198.12459 -198.12459 0.0019287534 0.0027299262 0.001375841 0.0016804929 -198.12459 0 Loop time of 39.1042 on 1 procs for 1932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.123949513 -198.12459411 -198.12459411 Force two-norm initial, final = 0.299101 1.55908e-05 Force max component initial, final = 0.260605 1.11284e-05 Final line search alpha, max atom move = 1 1.11284e-05 Iterations, force evaluations = 1932 3864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.108 | 36.108 | 36.108 | 0.0 | 92.34 Neigh | 0.65307 | 0.65307 | 0.65307 | 0.0 | 1.67 Comm | 0.60019 | 0.60019 | 0.60019 | 0.0 | 1.53 Output | 0.021244 | 0.021244 | 0.021244 | 0.0 | 0.05 Modify | 0.016929 | 0.016929 | 0.016929 | 0.0 | 0.04 Other | | 1.705 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 140 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 : 2147524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2147524 -198.08 -198.08 13.140939 -47.780067 9.3427057 77.860177 -198.08 0 2147600 -198.08095 -198.08095 1.4958861 3.9360039 2.2702315 -1.7185772 -198.08095 0 2147700 -198.081 -198.081 0.13422157 -0.19691554 0.064081692 0.53549856 -198.081 0 2147800 -198.08101 -198.08101 -0.096946263 -0.012914208 -0.012033726 -0.26589085 -198.08101 0 2147900 -198.08101 -198.08101 0.18691343 0.26447332 0.26093304 0.035333921 -198.08101 0 2148000 -198.08101 -198.08101 0.15847542 0.29146517 0.28964841 -0.10568734 -198.08101 0 2148100 -198.08101 -198.08101 0.07933568 0.15509284 0.15299545 -0.070081249 -198.08101 0 2148200 -198.08101 -198.08101 0.08260365 0.16329938 0.16200248 -0.077490908 -198.08101 0 2148300 -198.08101 -198.08101 -0.010735891 0.0013130281 -0.0055807478 -0.027939955 -198.08101 0 2148400 -198.08101 -198.08101 -0.0018953762 -0.004357801 0.0031179322 -0.0044462599 -198.08101 0 2148500 -198.08101 -198.08101 0.015569473 0.017158948 0.018997404 0.010552067 -198.08101 0 2148600 -198.08101 -198.08101 0.0071526752 -0.014149267 -0.0015813672 0.03718866 -198.08101 0 2148700 -198.08101 -198.08101 0.00092197933 0.00099028038 -0.0013984004 0.003174058 -198.08101 0 2148800 -198.08101 -198.08101 -7.9394407e-09 -5.9773602e-06 -1.0578024e-06 7.0113443e-06 -198.08101 0 2148870 -198.08101 -198.08101 5.9781195e-07 2.3122687e-08 1.0290649e-06 7.4124824e-07 -198.08101 0 Loop time of 27.8267 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 = -198.080002691 -198.081008302 -198.081008302 Force two-norm initial, final = 0.37977 5.64651e-09 Force max component initial, final = 0.317304 4.19376e-09 Final line search alpha, max atom move = 1 4.19376e-09 Iterations, force evaluations = 1346 2691 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.333 | 25.333 | 25.333 | 0.0 | 91.04 Neigh | 1.0702 | 1.0702 | 1.0702 | 0.0 | 3.85 Comm | 0.43374 | 0.43374 | 0.43374 | 0.0 | 1.56 Output | 0.012835 | 0.012835 | 0.012835 | 0.0 | 0.05 Modify | 0.002965 | 0.002965 | 0.002965 | 0.0 | 0.01 Other | | 0.9742 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 208 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2148870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2148870 -198.03004 -198.03004 19.11189 -52.428074 11.723793 98.039952 -198.03004 0 2148900 -198.03125 -198.03125 5.6789626 0.35827641 10.487198 6.1914136 -198.03125 0 2149000 -198.03139 -198.03139 -4.0883953 -2.7166503 -6.4441194 -3.1044161 -198.03139 0 2149100 -198.03142 -198.03142 0.94283286 0.15113801 1.0309058 1.6464547 -198.03142 0 2149200 -198.03142 -198.03142 -0.093661009 -0.0024657562 -0.0042295372 -0.27428773 -198.03142 0 2149300 -198.03142 -198.03142 0.15330012 0.079980382 0.079717259 0.30020273 -198.03142 0 2149400 -198.03142 -198.03142 0.18229522 0.090997986 0.1000591 0.35582857 -198.03142 0 2149500 -198.03142 -198.03142 0.13838205 0.078439683 0.08242257 0.25428391 -198.03142 0 2149600 -198.03142 -198.03142 0.00065675889 -0.028054839 0.025763701 0.0042614142 -198.03142 0 2149700 -198.03142 -198.03142 0.049268223 0.1148256 -0.035370092 0.068349164 -198.03142 0 2149800 -198.03142 -198.03142 0.00021324314 0.00055117942 -1.2759848e-05 0.00010130986 -198.03142 0 2149900 -198.03142 -198.03142 0.0002475197 -5.1994594e-05 0.00067894426 0.00011560942 -198.03142 0 2150000 -198.03142 -198.03142 -2.3374846e-05 -0.00028955322 -0.00011075125 0.00033017993 -198.03142 0 2150077 -198.03142 -198.03142 -3.2474305e-09 2.0622399e-09 3.7931084e-11 -1.1842462e-08 -198.03142 0 Loop time of 24.8262 on 1 procs for 1207 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.030038667 -198.031417872 -198.031417872 Force two-norm initial, final = 0.461704 9.42969e-11 Force max component initial, final = 0.39959 4.82587e-11 Final line search alpha, max atom move = 0.5 2.41294e-11 Iterations, force evaluations = 1207 2413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.594 | 22.594 | 22.594 | 0.0 | 91.01 Neigh | 0.88343 | 0.88343 | 0.88343 | 0.0 | 3.56 Comm | 0.40386 | 0.40386 | 0.40386 | 0.0 | 1.63 Output | 0.008713 | 0.008713 | 0.008713 | 0.0 | 0.04 Modify | 0.0026214 | 0.0026214 | 0.0026214 | 0.0 | 0.01 Other | | 0.9332 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 174 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 : 2150077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2150077 -197.97824 -197.97824 16.378258 -59.273597 11.690156 96.718213 -197.97824 0 2150100 -197.97945 -197.97945 7.3131975 6.3793283 7.6259896 7.9342746 -197.97945 0 2150200 -197.97963 -197.97963 0.0047297689 0.074147097 0.40297974 -0.46293753 -197.97963 0 2150300 -197.97966 -197.97966 0.066191524 0.33949784 -0.035174843 -0.10574843 -197.97966 0 2150400 -197.97966 -197.97966 -0.56481665 -0.72105427 -0.80240966 -0.17098603 -197.97966 0 2150500 -197.97966 -197.97966 -0.21202123 -0.078801955 -0.0958453 -0.46141645 -197.97966 0 2150600 -197.97966 -197.97966 -0.19307054 -0.10372684 -0.11413852 -0.36134627 -197.97966 0 2150700 -197.97966 -197.97966 -0.05622356 -0.056482424 -0.056288854 -0.055899404 -197.97966 0 2150800 -197.97967 -197.97967 0.029912407 0.087777987 0.013051938 -0.011092704 -197.97967 0 2150900 -197.97967 -197.97967 -0.0089201698 0.0076998131 -0.0054051377 -0.029055185 -197.97967 0 2151000 -197.97967 -197.97967 -0.0010863946 -0.010008484 -0.00078786136 0.0075371611 -197.97967 0 2151100 -197.97967 -197.97967 0.0015816314 0.0036646843 0.00042684594 0.00065336408 -197.97967 0 2151174 -197.97967 -197.97967 -1.6084962e-06 4.8611815e-05 8.0070156e-05 -0.00013350746 -197.97967 0 Loop time of 22.7748 on 1 procs for 1097 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.978237908 -197.979665029 -197.979665029 Force two-norm initial, final = 0.471314 1.53127e-06 Force max component initial, final = 0.394276 5.44146e-07 Final line search alpha, max atom move = 0.5 2.72073e-07 Iterations, force evaluations = 1097 2193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.461 | 20.461 | 20.461 | 0.0 | 89.84 Neigh | 1.0121 | 1.0121 | 1.0121 | 0.0 | 4.44 Comm | 0.31196 | 0.31196 | 0.31196 | 0.0 | 1.37 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.00 Modify | 0.0022914 | 0.0022914 | 0.0022914 | 0.0 | 0.01 Other | | 0.9873 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 197 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2151174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2151174 -197.92791 -197.92791 16.506516 -57.749768 11.37773 95.891586 -197.92791 0 2151200 -197.9291 -197.9291 -8.6023101 -0.71789182 -10.580477 -14.508562 -197.9291 0 2151300 -197.92921 -197.92921 2.1691553 0.93311265 0.64934942 4.9250039 -197.92921 0 2151400 -197.92926 -197.92926 0.53520326 1.3824011 0.31124224 -0.088033592 -197.92926 0 2151500 -197.92927 -197.92927 -0.18815181 0.13523289 -0.2851982 -0.41449012 -197.92927 0 2151600 -197.92927 -197.92927 0.067646052 0.052463608 0.10413878 0.046335765 -197.92927 0 2151700 -197.92927 -197.92927 0.09823938 0.18566102 0.13808008 -0.029022963 -197.92927 0 2151800 -197.92927 -197.92927 0.053501125 0.090447002 0.1213064 -0.051250027 -197.92927 0 2151900 -197.92927 -197.92927 -0.1381584 -0.2072654 -0.11240661 -0.09480318 -197.92927 0 2152000 -197.92927 -197.92927 0.09527612 0.061462761 0.072410066 0.15195553 -197.92927 0 2152100 -197.92927 -197.92927 0.036271468 0.047671628 0.046876201 0.014266576 -197.92927 0 2152200 -197.92927 -197.92927 -0.0045846122 -0.0054127986 -0.0040751013 -0.0042659367 -197.92927 0 2152300 -197.92927 -197.92927 -0.0040098631 0.020869458 -0.07376886 0.040869813 -197.92927 0 2152400 -197.92927 -197.92927 0.0079830733 -0.027891043 -0.0043868475 0.056227111 -197.92927 0 2152500 -197.92927 -197.92927 -0.01570376 -0.0241017 -0.011265512 -0.011744067 -197.92927 0 2152600 -197.92927 -197.92927 0.00052018323 0.00090061342 0.00016371594 0.00049622033 -197.92927 0 2152700 -197.92927 -197.92927 -0.00067061894 -1.07162e-05 0.00010054067 -0.0021016813 -197.92927 0 2152800 -197.92927 -197.92927 -2.3407132e-07 -7.4382048e-07 -7.0738856e-07 7.4899509e-07 -197.92927 0 2152900 -197.92927 -197.92927 -2.1008093e-09 -8.7509388e-09 -4.2181691e-09 6.66668e-09 -197.92927 0 2153000 -197.92927 -197.92927 -6.4661614e-09 -3.5789142e-09 5.5630022e-10 -1.637587e-08 -197.92927 0 2153001 -197.92927 -197.92927 1.3563797e-09 1.4929729e-09 -3.0889957e-09 5.6651618e-09 -197.92927 0 Loop time of 38.1451 on 1 procs for 1827 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.927914978 -197.92926682 -197.92926682 Force two-norm initial, final = 0.464986 4.89398e-11 Force max component initial, final = 0.390972 2.30942e-11 Final line search alpha, max atom move = 1 2.30942e-11 Iterations, force evaluations = 1827 3652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.954 | 33.954 | 33.954 | 0.0 | 89.01 Neigh | 1.9171 | 1.9171 | 1.9171 | 0.0 | 5.03 Comm | 0.83389 | 0.83389 | 0.83389 | 0.0 | 2.19 Output | 0.0090382 | 0.0090382 | 0.0090382 | 0.0 | 0.02 Modify | 0.0039556 | 0.0039556 | 0.0039556 | 0.0 | 0.01 Other | | 1.427 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 355 Dangerous builds = 306 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2153001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2153001 -197.88202 -197.88202 14.588104 -54.40401 10.511112 87.657209 -197.88202 0 2153100 -197.88312 -197.88312 -0.5286579 -1.4379601 -0.88913801 0.74112439 -197.88312 0 2153200 -197.88314 -197.88314 -1.7204789 -1.3056439 -1.6054894 -2.2503035 -197.88314 0 2153300 -197.88314 -197.88314 -0.49595519 -0.60263385 -0.25914797 -0.62608374 -197.88314 0 2153400 -197.88314 -197.88314 -0.091492231 -0.042819963 -0.057557234 -0.1740995 -197.88314 0 2153500 -197.88314 -197.88314 -0.096615191 -0.032728187 -0.062830608 -0.19428678 -197.88314 0 2153600 -197.88314 -197.88314 -0.16155372 -0.2075659 -0.16366935 -0.11342592 -197.88314 0 2153700 -197.88314 -197.88314 -0.057712746 -0.032669081 -0.038008046 -0.10246111 -197.88314 0 2153800 -197.88314 -197.88314 0.14606761 0.048115331 0.46489064 -0.074803152 -197.88314 0 2153900 -197.88314 -197.88314 -0.058029429 -0.0041035682 -0.038944643 -0.13104008 -197.88314 0 2154000 -197.88314 -197.88314 -0.053641958 -0.031035146 -0.033830022 -0.096060705 -197.88314 0 2154100 -197.88314 -197.88314 -0.018011724 -0.015171796 -0.009693758 -0.029169618 -197.88314 0 2154200 -197.88314 -197.88314 0.0021587613 0.009052244 -0.00099890867 -0.0015770515 -197.88314 0 2154300 -197.88314 -197.88314 -0.00048283092 -0.034644367 0.031152011 0.0020438633 -197.88314 0 2154400 -197.88314 -197.88314 -0.001492186 -0.0021710358 -0.0024245656 0.00011904335 -197.88314 0 2154500 -197.88314 -197.88314 0.00050722374 -0.00051684134 0.00073894326 0.0012995693 -197.88314 0 2154600 -197.88314 -197.88314 0.00018913708 0.00018806947 0.00018357355 0.0001957682 -197.88314 0 2154667 -197.88314 -197.88314 -6.0172527e-08 -5.3029312e-08 -7.1838992e-08 -5.5649277e-08 -197.88314 0 Loop time of 34.1702 on 1 procs for 1666 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.882017316 -197.883141741 -197.883141741 Force two-norm initial, final = 0.42855 1.36193e-09 Force max component initial, final = 0.357457 2.9296e-10 Final line search alpha, max atom move = 0.5 1.4648e-10 Iterations, force evaluations = 1666 3330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.114 | 31.114 | 31.114 | 0.0 | 91.06 Neigh | 1.2237 | 1.2237 | 1.2237 | 0.0 | 3.58 Comm | 0.49438 | 0.49438 | 0.49438 | 0.0 | 1.45 Output | 0.00077295 | 0.00077295 | 0.00077295 | 0.0 | 0.00 Modify | 0.0035505 | 0.0035505 | 0.0035505 | 0.0 | 0.01 Other | | 1.333 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43146 ave 43146 max 43146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43146 Ave neighs/atom = 371.948 Neighbor list builds = 208 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 : 2154667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2154667 -197.84275 -197.84275 13.147411 -45.93408 9.4075172 75.968796 -197.84275 0 2154700 -197.8435 -197.8435 1.8541093 1.8370727 0.49857555 3.2266795 -197.8435 0 2154800 -197.84357 -197.84357 -0.24059412 -1.3054411 -1.0084965 1.5921553 -197.84357 0 2154900 -197.84357 -197.84357 -0.15030091 0.34453453 -0.73518846 -0.060248796 -197.84357 0 2155000 -197.84357 -197.84357 -0.079152968 -0.015178849 -0.064085202 -0.15819485 -197.84357 0 2155100 -197.84357 -197.84357 0.08743093 0.082660741 0.063885051 0.115747 -197.84357 0 2155200 -197.84357 -197.84357 0.092765833 0.017510693 0.046140727 0.21464608 -197.84357 0 2155300 -197.84357 -197.84357 0.097600759 0.045067708 0.039653101 0.20808147 -197.84357 0 2155400 -197.84357 -197.84357 0.038459492 0.018955465 0.018035276 0.078387734 -197.84357 0 2155500 -197.84357 -197.84357 0.064832091 0.027778533 0.033762521 0.13295522 -197.84357 0 2155600 -197.84357 -197.84357 0.059728759 0.027402433 0.033025572 0.11875827 -197.84357 0 2155700 -197.84357 -197.84357 -0.028237487 0.033572409 -0.005985153 -0.11229972 -197.84357 0 2155800 -197.84357 -197.84357 0.035077326 0.071938796 0.054367037 -0.021073856 -197.84357 0 2155900 -197.84357 -197.84357 0.038214152 0.073407613 0.072289615 -0.031054772 -197.84357 0 2156000 -197.84357 -197.84357 -0.0027821711 -0.021491441 -0.097891621 0.11103655 -197.84357 0 2156100 -197.84357 -197.84357 -0.036815032 -0.014341052 -0.025051373 -0.071052672 -197.84357 0 2156200 -197.84357 -197.84357 -0.050718202 -0.031069442 -0.020251744 -0.10083342 -197.84357 0 2156300 -197.84357 -197.84357 0.086242095 -0.044938388 -0.05906975 0.36273442 -197.84357 0 2156400 -197.84357 -197.84357 0.037165479 0.018603038 0.00012261291 0.092770787 -197.84357 0 2156500 -197.84357 -197.84357 -0.027798593 -0.058648087 -0.040687534 0.015939843 -197.84357 0 2156600 -197.84357 -197.84357 -0.035152226 -0.056610424 -0.072530815 0.023684561 -197.84357 0 2156700 -197.84357 -197.84357 -0.065122784 -0.025276269 -0.05989146 -0.11020062 -197.84357 0 2156800 -197.84357 -197.84357 0.024366125 0.010081439 0.015203959 0.047812979 -197.84357 0 2156900 -197.84357 -197.84357 0.043854545 0.019743536 0.022587698 0.089232401 -197.84357 0 2157000 -197.84357 -197.84357 -0.043434 -0.064791798 -0.055270966 -0.010239236 -197.84357 0 2157100 -197.84357 -197.84357 0.064300332 0.075995694 0.069066195 0.047839106 -197.84357 0 2157200 -197.84357 -197.84357 -0.027060987 -0.04992821 -0.047429164 0.016174414 -197.84357 0 2157300 -197.84357 -197.84357 -0.032827918 -0.060865005 -0.058028994 0.020410247 -197.84357 0 2157400 -197.84357 -197.84357 0.12824327 0.13502926 0.15812816 0.091572395 -197.84357 0 2157500 -197.84357 -197.84357 -0.011093487 -0.039191161 0.044012837 -0.038102138 -197.84357 0 2157600 -197.84357 -197.84357 0.01935352 0.042238085 0.032400047 -0.016577571 -197.84357 0 2157700 -197.84357 -197.84357 0.012081285 0.023754606 0.025501439 -0.013012188 -197.84357 0 2157800 -197.84357 -197.84357 0.015433625 0.030012516 0.035952834 -0.019664475 -197.84357 0 2157859 -197.84357 -197.84357 -0.0040512144 -0.00050898101 -0.00085531199 -0.01078935 -197.84357 0 Loop time of 64.0106 on 1 procs for 3192 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.842746029 -197.843574747 -197.843574747 Force two-norm initial, final = 0.368944 4.61483e-05 Force max component initial, final = 0.309837 4.39978e-05 Final line search alpha, max atom move = 1 4.39978e-05 Iterations, force evaluations = 3192 6384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.771 | 59.771 | 59.771 | 0.0 | 93.38 Neigh | 0.86211 | 0.86211 | 0.86211 | 0.0 | 1.35 Comm | 0.85063 | 0.85063 | 0.85063 | 0.0 | 1.33 Output | 0.0014863 | 0.0014863 | 0.0014863 | 0.0 | 0.00 Modify | 0.043459 | 0.043459 | 0.043459 | 0.0 | 0.07 Other | | 2.482 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 156 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 : 2157859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2157859 -197.81185 -197.81185 11.788922 -34.54498 8.5885986 61.323146 -197.81185 0 2157900 -197.81234 -197.81234 -1.9178447 -1.9348228 -3.7348955 -0.083815903 -197.81234 0 2158000 -197.81236 -197.81236 -0.60003515 -1.3926667 -0.98249088 0.5750521 -197.81236 0 2158100 -197.81237 -197.81237 -0.21408595 -0.46527698 0.075544586 -0.25252545 -197.81237 0 2158200 -197.81237 -197.81237 0.2091589 -0.01777415 -0.23474469 0.87999555 -197.81237 0 2158300 -197.81237 -197.81237 0.2682722 0.50186518 -0.010553413 0.31350482 -197.81237 0 2158400 -197.81237 -197.81237 -0.099826718 -0.17117884 -0.14633523 0.018033921 -197.81237 0 2158500 -197.81237 -197.81237 -0.090322907 -0.15203026 -0.16564039 0.04670193 -197.81237 0 2158600 -197.81237 -197.81237 0.074549179 0.0093228786 0.02925132 0.18507334 -197.81237 0 2158700 -197.81237 -197.81237 0.086582409 0.019802908 0.05248414 0.18746018 -197.81237 0 2158800 -197.81237 -197.81237 0.064799556 0.035365004 0.029600579 0.12943308 -197.81237 0 2158900 -197.81237 -197.81237 0.055141832 0.035966689 0.030611915 0.098846893 -197.81237 0 2159000 -197.81237 -197.81237 -0.06208472 -0.094380234 -0.093739666 0.0018657394 -197.81237 0 2159100 -197.81237 -197.81237 -0.0041912202 -0.015810842 -0.012728331 0.015965512 -197.81237 0 2159200 -197.81237 -197.81237 -0.021492111 -0.04214676 -0.034899437 0.012569863 -197.81237 0 2159300 -197.81237 -197.81237 -0.005670881 -0.0073838414 -0.0028373718 -0.0067914298 -197.81237 0 2159400 -197.81237 -197.81237 -0.00078429148 -0.00032419899 0.00013171296 -0.0021603884 -197.81237 0 2159500 -197.81237 -197.81237 -3.9260867e-05 -1.0551347e-05 -5.1289956e-05 -5.5941298e-05 -197.81237 0 2159600 -197.81237 -197.81237 -1.3237905e-05 -5.9125295e-06 -2.1313425e-05 -1.2487762e-05 -197.81237 0 2159638 -197.81237 -197.81237 4.2125202e-07 3.578897e-07 2.9848466e-07 6.0738169e-07 -197.81237 0 Loop time of 35.7426 on 1 procs for 1779 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.811849575 -197.812369764 -197.812369764 Force two-norm initial, final = 0.293041 2.57438e-08 Force max component initial, final = 0.250126 6.27572e-09 Final line search alpha, max atom move = 0.5 3.13786e-09 Iterations, force evaluations = 1779 3557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.358 | 33.358 | 33.358 | 0.0 | 93.33 Neigh | 0.52432 | 0.52432 | 0.52432 | 0.0 | 1.47 Comm | 0.34477 | 0.34477 | 0.34477 | 0.0 | 0.96 Output | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.00 Modify | 0.0038218 | 0.0038218 | 0.0038218 | 0.0 | 0.01 Other | | 1.511 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 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 : 2159638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2159638 -197.79051 -197.79051 8.4708242 -22.881387 5.5673371 42.726522 -197.79051 0 2159700 -197.79075 -197.79075 0.037485077 -0.20955588 0.78062152 -0.45861041 -197.79075 0 2159800 -197.79076 -197.79076 0.07522299 -0.015893547 -0.028672381 0.2702349 -197.79076 0 2159900 -197.79076 -197.79076 -0.18177604 -0.1994772 -0.17732095 -0.16852996 -197.79076 0 2160000 -197.79076 -197.79076 -0.16744608 -0.42569504 0.33111557 -0.40775877 -197.79076 0 2160100 -197.79076 -197.79076 0.090127244 0.031255656 0.014308085 0.22481799 -197.79076 0 2160200 -197.79076 -197.79076 0.11701022 0.028932773 0.065746514 0.25635138 -197.79076 0 2160300 -197.79076 -197.79076 0.10302358 0.043461684 0.054426518 0.21118255 -197.79076 0 2160400 -197.79076 -197.79076 -0.053376947 -0.13737387 -0.060033887 0.037276919 -197.79076 0 2160500 -197.79076 -197.79076 -0.027487921 -0.043021368 -0.058938454 0.019496059 -197.79076 0 2160600 -197.79076 -197.79076 -0.043551293 -0.074016137 -0.080061697 0.023423954 -197.79076 0 2160700 -197.79076 -197.79076 0.01094253 0.01634347 0.019030765 -0.0025466449 -197.79076 0 2160800 -197.79076 -197.79076 0.021259501 0.049647193 0.048212406 -0.034081095 -197.79076 0 2160900 -197.79076 -197.79076 0.0076758766 0.011349576 0.014783928 -0.0031058742 -197.79076 0 2161000 -197.79076 -197.79076 -3.9615798e-05 0.0015510682 -0.0018124235 0.00014250789 -197.79076 0 2161100 -197.79076 -197.79076 0.0028144336 0.0032607826 0.0030927856 0.0020897326 -197.79076 0 2161200 -197.79076 -197.79076 -1.1971635e-05 -0.00011870339 -0.000390203 0.00047299149 -197.79076 0 2161300 -197.79076 -197.79076 -0.00071543454 -0.000322387 -0.001055505 -0.00076841165 -197.79076 0 2161344 -197.79076 -197.79076 -0.00019178092 -0.00020210004 -0.00033813395 -3.5108768e-05 -197.79076 0 Loop time of 34.2486 on 1 procs for 1706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.790509274 -197.790761762 -197.790761762 Force two-norm initial, final = 0.201704 2.83655e-06 Force max component initial, final = 0.174294 1.3794e-06 Final line search alpha, max atom move = 1 1.3794e-06 Iterations, force evaluations = 1706 3412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.06 | 32.06 | 32.06 | 0.0 | 93.61 Neigh | 0.5449 | 0.5449 | 0.5449 | 0.0 | 1.59 Comm | 0.37221 | 0.37221 | 0.37221 | 0.0 | 1.09 Output | 0.00078273 | 0.00078273 | 0.00078273 | 0.0 | 0.00 Modify | 0.011775 | 0.011775 | 0.011775 | 0.0 | 0.03 Other | | 1.259 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 88 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2161344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2161344 -197.77953 -197.77953 3.5508 -13.351993 2.2041462 21.800247 -197.77953 0 2161400 -197.77959 -197.77959 -0.87988237 -0.81696753 -0.43433385 -1.3883457 -197.77959 0 2161500 -197.7796 -197.7796 0.063746365 0.82100033 -0.26715446 -0.36260677 -197.7796 0 2161600 -197.7796 -197.7796 0.057533271 0.057575628 0.046221335 0.06880285 -197.7796 0 2161700 -197.7796 -197.7796 0.11140632 0.16172641 0.067355166 0.10513739 -197.7796 0 2161800 -197.7796 -197.7796 0.062992762 0.021679702 0.035376981 0.1319216 -197.7796 0 2161900 -197.7796 -197.7796 0.056572695 0.023569523 0.039205848 0.10694271 -197.7796 0 2162000 -197.7796 -197.7796 0.06301279 0.033618822 0.034919558 0.12049999 -197.7796 0 2162100 -197.7796 -197.7796 -0.019352754 -0.019574966 -0.021995044 -0.016488252 -197.7796 0 2162200 -197.7796 -197.7796 -0.031472827 -0.066566272 -0.06557876 0.037726551 -197.7796 0 2162300 -197.7796 -197.7796 -0.022771861 -0.043431527 -0.044081909 0.019197852 -197.7796 0 2162400 -197.7796 -197.7796 0.0015602932 0.0034514424 0.003721235 -0.0024917977 -197.7796 0 2162500 -197.7796 -197.7796 0.001156413 0.0019043717 0.0020629127 -0.00049804556 -197.7796 0 2162600 -197.7796 -197.7796 0.00071579204 0.00029407478 0.00043335343 0.0014199479 -197.7796 0 2162700 -197.7796 -197.7796 -0.00011386403 -0.00057491461 -0.00062189178 0.0008552143 -197.7796 0 2162776 -197.7796 -197.7796 7.9638226e-07 6.9074908e-06 -1.9471101e-05 1.4952757e-05 -197.7796 0 Loop time of 28.6109 on 1 procs for 1432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.779531284 -197.779601434 -197.779601434 Force two-norm initial, final = 0.106107 2.39767e-06 Force max component initial, final = 0.0889372 7.00242e-07 Final line search alpha, max atom move = 0.5 3.50121e-07 Iterations, force evaluations = 1432 2863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.762 | 26.762 | 26.762 | 0.0 | 93.54 Neigh | 0.27313 | 0.27313 | 0.27313 | 0.0 | 0.95 Comm | 0.35589 | 0.35589 | 0.35589 | 0.0 | 1.24 Output | 0.012858 | 0.012858 | 0.012858 | 0.0 | 0.04 Modify | 0.011237 | 0.011237 | 0.011237 | 0.0 | 0.04 Other | | 1.196 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 2162776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2162776 -197.77923 -197.77923 0.07632732 -0.7097764 -0.043072591 0.98183095 -197.77923 0 2162800 -197.77923 -197.77923 -0.62235345 -1.0494026 -1.1489538 0.33129606 -197.77923 0 2162900 -197.77923 -197.77923 -0.068966815 -0.071521415 -0.10444534 -0.030933694 -197.77923 0 2163000 -197.77923 -197.77923 -0.077777826 -0.12347313 -0.13571942 0.025859063 -197.77923 0 2163100 -197.77923 -197.77923 -0.077343216 -0.15489371 -0.1213968 0.044260863 -197.77923 0 2163200 -197.77923 -197.77923 0.0049732955 -0.014063564 -0.034254176 0.063237627 -197.77923 0 2163300 -197.77923 -197.77923 -0.00086888936 -0.01541942 -0.013494437 0.026307189 -197.77923 0 2163400 -197.77923 -197.77923 -0.028708503 -0.023163506 -0.029559539 -0.033402462 -197.77923 0 2163500 -197.77923 -197.77923 -0.010341546 -0.026295621 0.0029843629 -0.0077133787 -197.77923 0 2163531 -197.77923 -197.77923 0.0038776624 0.0067196208 0.00094876724 0.0039645993 -197.77923 0 Loop time of 14.9783 on 1 procs for 755 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.779226973 -197.779231583 -197.779231583 Force two-norm initial, final = 0.00668453 3.85182e-05 Force max component initial, final = 0.00400568 2.74148e-05 Final line search alpha, max atom move = 1 2.74148e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.187 | 14.187 | 14.187 | 0.0 | 94.72 Neigh | 0.0084538 | 0.0084538 | 0.0084538 | 0.0 | 0.06 Comm | 0.2316 | 0.2316 | 0.2316 | 0.0 | 1.55 Output | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.00 Modify | 0.0016546 | 0.0016546 | 0.0016546 | 0.0 | 0.01 Other | | 0.5494 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2163531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2163531 -197.7896 -197.7896 -3.3607403 11.109367 -1.4878044 -19.703783 -197.7896 0 2163600 -197.78966 -197.78966 -0.827759 -0.87251508 -0.65097076 -0.95979115 -197.78966 0 2163700 -197.78966 -197.78966 -0.3646967 -0.26532403 0.43375086 -1.2625169 -197.78966 0 2163800 -197.78966 -197.78966 -0.095456775 -0.014250376 -0.053630659 -0.21848929 -197.78966 0 2163900 -197.78966 -197.78966 -0.045740415 -0.063709115 -0.03530326 -0.03820887 -197.78966 0 2164000 -197.78966 -197.78966 -0.074269352 -0.15294705 -0.11304133 0.043180331 -197.78966 0 2164100 -197.78966 -197.78966 0.13779639 0.061133187 0.085669048 0.26658693 -197.78966 0 2164200 -197.78966 -197.78966 -0.063024044 -0.046707955 -0.045035169 -0.097329009 -197.78966 0 2164300 -197.78966 -197.78966 -0.19913473 -0.043049292 -0.070229103 -0.48412581 -197.78966 0 2164400 -197.78966 -197.78966 0.11101655 0.093297429 0.063812666 0.17593954 -197.78966 0 2164500 -197.78966 -197.78966 -0.020366418 -0.045455117 -0.038915092 0.023270955 -197.78966 0 2164600 -197.78966 -197.78966 0.044130254 0.014154688 0.04800709 0.070228985 -197.78966 0 2164700 -197.78966 -197.78966 -0.0014750217 -0.03444733 -0.010755645 0.04077791 -197.78966 0 2164800 -197.78966 -197.78966 -0.0006209302 -0.0012480868 -0.0017036342 0.0010889304 -197.78966 0 2164900 -197.78966 -197.78966 -0.0011658434 9.9923885e-06 -0.002611074 -0.00089644848 -197.78966 0 2165000 -197.78966 -197.78966 -6.0419277e-06 -2.7518127e-05 2.0782427e-05 -1.1390083e-05 -197.78966 0 2165033 -197.78966 -197.78966 -3.1172626e-07 -6.135102e-07 -5.7184416e-07 2.5017557e-07 -197.78966 0 Loop time of 30.0767 on 1 procs for 1502 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.789603787 -197.789662478 -197.789662478 Force two-norm initial, final = 0.0938185 3.35677e-08 Force max component initial, final = 0.0803876 6.67039e-09 Final line search alpha, max atom move = 0.5 3.33519e-09 Iterations, force evaluations = 1502 3004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.31 | 28.31 | 28.31 | 0.0 | 94.13 Neigh | 0.23891 | 0.23891 | 0.23891 | 0.0 | 0.79 Comm | 0.42177 | 0.42177 | 0.42177 | 0.0 | 1.40 Output | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.00 Modify | 0.0032516 | 0.0032516 | 0.0032516 | 0.0 | 0.01 Other | | 1.102 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 2165033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2165033 -197.81031 -197.81031 -6.8866904 22.723235 -4.2432303 -39.140076 -197.81031 0 2165100 -197.81052 -197.81052 0.30548112 0.36621949 0.00071066268 0.54951321 -197.81052 0 2165200 -197.81053 -197.81053 -0.0769064 -0.03350959 0.0099542506 -0.20716386 -197.81053 0 2165300 -197.81053 -197.81053 0.073642981 0.00098522702 0.0064338791 0.21350984 -197.81053 0 2165400 -197.81053 -197.81053 -0.042088511 0.032871488 -0.1335995 -0.02553752 -197.81053 0 2165500 -197.81053 -197.81053 0.022439435 0.042011821 0.032025662 -0.0067191778 -197.81053 0 2165600 -197.81053 -197.81053 -0.019693207 0.0059795484 -0.010631786 -0.054427384 -197.81053 0 2165700 -197.81053 -197.81053 -0.023729681 -0.008695962 -0.010395783 -0.052097299 -197.81053 0 2165800 -197.81053 -197.81053 -0.0022060659 -0.00081798598 -0.00099694743 -0.0048032644 -197.81053 0 2165868 -197.81053 -197.81053 -0.00079390248 -0.00075768673 -0.00092705839 -0.00069696231 -197.81053 0 Loop time of 17.3436 on 1 procs for 835 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.810310174 -197.810533484 -197.810533484 Force two-norm initial, final = 0.18796 8.97994e-06 Force max component initial, final = 0.159677 3.78196e-06 Final line search alpha, max atom move = 0.5 1.89098e-06 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.668 | 15.668 | 15.668 | 0.0 | 90.34 Neigh | 0.69474 | 0.69474 | 0.69474 | 0.0 | 4.01 Comm | 0.36086 | 0.36086 | 0.36086 | 0.0 | 2.08 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.01 Other | | 0.6172 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 136 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 : 2165868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2165868 -197.84059 -197.84059 -9.8225193 33.215641 -5.5170687 -57.16613 -197.84059 0 2165900 -197.841 -197.841 -0.27852696 0.072894701 -3.0270043 2.1185288 -197.841 0 2166000 -197.84105 -197.84105 0.46259146 0.27544988 0.77590019 0.33642431 -197.84105 0 2166100 -197.84106 -197.84106 0.20991665 0.24833865 0.26613088 0.11528042 -197.84106 0 2166200 -197.84106 -197.84106 0.051289611 0.029312541 0.055029463 0.069526828 -197.84106 0 2166300 -197.84106 -197.84106 0.048129111 0.01419103 0.033067898 0.097128404 -197.84106 0 2166400 -197.84106 -197.84106 0.058839149 0.037436763 0.016653416 0.12242727 -197.84106 0 2166500 -197.84106 -197.84106 0.042377462 0.032580363 0.029035548 0.065516475 -197.84106 0 2166600 -197.84106 -197.84106 0.032808395 0.11308452 0.10390021 -0.11855955 -197.84106 0 2166700 -197.84106 -197.84106 0.0089721442 0.033716282 0.030710611 -0.03751046 -197.84106 0 2166800 -197.84106 -197.84106 0.0076853594 0.031978267 0.029060687 -0.037982876 -197.84106 0 2166900 -197.84106 -197.84106 0.038196682 0.03337461 0.035175813 0.046039621 -197.84106 0 2167000 -197.84106 -197.84106 -0.072514706 -0.029818214 -0.065507882 -0.12221802 -197.84106 0 2167100 -197.84106 -197.84106 -0.045746406 -0.033092646 -0.05172251 -0.052424062 -197.84106 0 2167200 -197.84106 -197.84106 0.0002085059 0.0029303908 -0.0043655267 0.0020606536 -197.84106 0 2167300 -197.84106 -197.84106 -0.004225958 -0.0059144098 -0.0027347614 -0.0040287028 -197.84106 0 2167400 -197.84106 -197.84106 -0.0028491534 -0.0036300874 -0.0054696771 0.00055230444 -197.84106 0 2167500 -197.84106 -197.84106 0.001229001 0.0014398352 0.000773663 0.0014735047 -197.84106 0 2167600 -197.84106 -197.84106 -8.9982121e-05 -0.00025743272 0.00060269776 -0.00061521141 -197.84106 0 2167700 -197.84106 -197.84106 2.1018117e-07 -3.6095152e-07 8.0335603e-07 1.8813902e-07 -197.84106 0 2167800 -197.84106 -197.84106 -1.0623343e-08 8.7326765e-08 -9.7383508e-08 -2.1813287e-08 -197.84106 0 2167848 -197.84106 -197.84106 -7.5890579e-10 -2.5882156e-08 -1.7612708e-08 4.1218147e-08 -197.84106 0 Loop time of 40.1112 on 1 procs for 1980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.840590037 -197.841062578 -197.841062578 Force two-norm initial, final = 0.274255 2.16817e-10 Force max component initial, final = 0.2332 1.68158e-10 Final line search alpha, max atom move = 1 1.68158e-10 Iterations, force evaluations = 1980 3959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.129 | 37.129 | 37.129 | 0.0 | 92.56 Neigh | 0.85743 | 0.85743 | 0.85743 | 0.0 | 2.14 Comm | 0.52171 | 0.52171 | 0.52171 | 0.0 | 1.30 Output | 0.00090885 | 0.00090885 | 0.00090885 | 0.0 | 0.00 Modify | 0.0041893 | 0.0041893 | 0.0041893 | 0.0 | 0.01 Other | | 1.598 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 164 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 : 2167848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2167848 -197.87923 -197.87923 -12.509966 42.939121 -8.0159788 -72.453039 -197.87923 0 2167900 -197.87993 -197.87993 0.63103057 0.6170452 1.2805922 -0.0045456482 -197.87993 0 2168000 -197.87999 -197.87999 -0.61400807 0.99169606 0.57171186 -3.4054321 -197.87999 0 2168100 -197.88 -197.88 -0.065642219 -0.15102845 -0.048391616 0.0024934155 -197.88 0 2168200 -197.88 -197.88 -0.00060481507 0.006000259 0.0055041555 -0.01331886 -197.88 0 2168300 -197.88 -197.88 0.065515791 0.11800605 0.11269547 -0.034154141 -197.88 0 2168400 -197.88 -197.88 0.038505261 0.073498796 0.069559184 -0.027542197 -197.88 0 2168500 -197.88 -197.88 0.026960372 0.053266483 0.051071045 -0.023456411 -197.88 0 2168600 -197.88 -197.88 0.042442246 0.076385246 0.072962567 -0.022021075 -197.88 0 2168700 -197.88 -197.88 0.015271126 0.030950183 0.029548727 -0.014685533 -197.88 0 2168800 -197.88 -197.88 0.011335661 0.022959267 0.021693168 -0.010645452 -197.88 0 2168900 -197.88 -197.88 0.0093748886 0.014822185 0.014235516 -0.00093303504 -197.88 0 2169000 -197.88 -197.88 -0.0013700202 -0.0013325786 -0.00053385479 -0.0022436273 -197.88 0 2169100 -197.88 -197.88 -1.0616059e-05 -0.00013451061 -3.6192493e-05 0.00013885493 -197.88 0 2169200 -197.88 -197.88 0.00010268048 9.4227029e-05 0.00013535055 7.8463851e-05 -197.88 0 2169300 -197.88 -197.88 -6.5993769e-07 6.6416511e-06 6.9527876e-06 -1.5574252e-05 -197.88 0 2169400 -197.88 -197.88 -1.6637577e-07 -8.3874166e-09 8.1275386e-08 -5.7201529e-07 -197.88 0 2169500 -197.88 -197.88 -1.4085044e-08 1.5420207e-08 -3.6165628e-08 -2.1509709e-08 -197.88 0 2169600 -197.88 -197.88 -8.2614282e-10 -4.3492855e-10 -1.1848716e-09 -8.5862828e-10 -197.88 0 2169700 -197.88 -197.88 2.2272593e-10 2.0049589e-10 4.4732343e-10 2.0358476e-11 -197.88 0 2169704 -197.88 -197.88 1.1078978e-10 1.4569391e-10 4.6428643e-11 1.4024679e-10 -197.88 0 Loop time of 37.3383 on 1 procs for 1856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.879228869 -197.880000839 -197.880000839 Force two-norm initial, final = 0.349644 1.15195e-12 Force max component initial, final = 0.295529 5.94087e-13 Final line search alpha, max atom move = 1 5.94087e-13 Iterations, force evaluations = 1856 3711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.461 | 34.461 | 34.461 | 0.0 | 92.29 Neigh | 0.7429 | 0.7429 | 0.7429 | 0.0 | 1.99 Comm | 0.56337 | 0.56337 | 0.56337 | 0.0 | 1.51 Output | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.00 Modify | 0.016164 | 0.016164 | 0.016164 | 0.0 | 0.04 Other | | 1.554 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 142 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 : 2169704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2169704 -197.92456 -197.92456 -15.079513 50.255028 -10.972467 -84.521101 -197.92456 0 2169800 -197.92556 -197.92556 -3.9658475 -5.8615986 -6.1969428 0.16099881 -197.92556 0 2169900 -197.92562 -197.92562 -1.0992826 -1.7699007 1.6137896 -3.1417366 -197.92562 0 2170000 -197.92564 -197.92564 -0.33933089 -0.54067305 -0.11347197 -0.36384766 -197.92564 0 2170100 -197.92564 -197.92564 -0.33860877 -0.34641301 -0.40363855 -0.26577474 -197.92564 0 2170200 -197.92564 -197.92564 -0.10497714 -0.18879207 -0.17931213 0.053172767 -197.92564 0 2170300 -197.92564 -197.92564 -0.074657351 -0.14731593 -0.14122526 0.064569139 -197.92564 0 2170400 -197.92564 -197.92564 -0.0483591 -0.098017184 -0.095107779 0.048047664 -197.92564 0 2170500 -197.92564 -197.92564 -0.049511562 -0.094565915 -0.090761009 0.036792238 -197.92564 0 2170600 -197.92564 -197.92564 -0.020250225 -0.052223244 -0.049699019 0.041171588 -197.92564 0 2170700 -197.92564 -197.92564 -0.0222801 -0.053004848 -0.050445337 0.036609884 -197.92564 0 2170800 -197.92564 -197.92564 0.027754408 0.016286241 0.026282954 0.04069403 -197.92564 0 2170900 -197.92564 -197.92564 0.022918787 0.022642655 0.020101333 0.026012373 -197.92564 0 2170984 -197.92564 -197.92564 0.0039780665 0.0046615897 0.00898412 -0.0017115102 -197.92564 0 Loop time of 26.8809 on 1 procs for 1280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.924560764 -197.925636808 -197.925636808 Force two-norm initial, final = 0.408859 4.21376e-05 Force max component initial, final = 0.34472 3.66403e-05 Final line search alpha, max atom move = 1 3.66403e-05 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.043 | 24.043 | 24.043 | 0.0 | 89.44 Neigh | 1.3872 | 1.3872 | 1.3872 | 0.0 | 5.16 Comm | 0.4142 | 0.4142 | 0.4142 | 0.0 | 1.54 Output | 0.00051522 | 0.00051522 | 0.00051522 | 0.0 | 0.00 Modify | 0.027217 | 0.027217 | 0.027217 | 0.0 | 0.10 Other | | 1.009 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 265 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2170984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2170984 -197.97447 -197.97447 -16.678451 52.666382 -11.505177 -91.196557 -197.97447 0 2171000 -197.97543 -197.97543 -6.8260796 -12.677719 -4.8660144 -2.9345052 -197.97543 0 2171100 -197.97571 -197.97571 -0.28945736 -2.3850894 -0.73057735 2.2472946 -197.97571 0 2171200 -197.97573 -197.97573 1.2360804 0.72281366 0.76978641 2.2156411 -197.97573 0 2171300 -197.97575 -197.97575 0.71175079 0.49398635 0.31326385 1.3280022 -197.97575 0 2171400 -197.97576 -197.97576 -1.5038501 -1.2122746 -1.2034848 -2.0957908 -197.97576 0 2171500 -197.97576 -197.97576 0.0034267467 0.039777406 0.0095703567 -0.039067523 -197.97576 0 2171600 -197.97576 -197.97576 0.010750146 -0.047210127 -0.061541366 0.14100193 -197.97576 0 2171700 -197.97576 -197.97576 0.085752085 0.039520012 -0.013149735 0.23088598 -197.97576 0 2171800 -197.97576 -197.97576 -0.083892918 -0.13650444 -0.13838299 0.023208668 -197.97576 0 2171900 -197.97576 -197.97576 -0.071936349 -0.13703131 -0.14466102 0.065883289 -197.97576 0 2172000 -197.97576 -197.97576 -0.074041101 -0.15801327 -0.13953138 0.075421347 -197.97576 0 2172100 -197.97576 -197.97576 0.013530556 -0.0015287041 -0.0010116338 0.043132005 -197.97576 0 2172200 -197.97576 -197.97576 -0.004437975 -0.0062212358 -0.00040203062 -0.0066906585 -197.97576 0 2172300 -197.97576 -197.97576 -0.0082092005 -0.0023937966 -0.0065072806 -0.015726524 -197.97576 0 2172400 -197.97576 -197.97576 0.0032593519 0.0071470685 0.0028197672 -0.00018877991 -197.97576 0 2172500 -197.97576 -197.97576 -0.0017389438 -0.00024322754 -0.0012591846 -0.0037144191 -197.97576 0 2172600 -197.97576 -197.97576 -0.00058011798 0.00091659017 0.0014145746 -0.0040715188 -197.97576 0 2172700 -197.97576 -197.97576 -0.00058369253 -0.00043351674 -0.00033137796 -0.00098618289 -197.97576 0 2172800 -197.97576 -197.97576 -2.1593163e-05 -6.20258e-06 -3.8886954e-05 -1.9689955e-05 -197.97576 0 2172900 -197.97576 -197.97576 1.275272e-06 -7.6309673e-07 -6.4889971e-07 5.2378124e-06 -197.97576 0 2173000 -197.97576 -197.97576 -2.7494001e-08 -2.3140089e-07 8.0205037e-08 6.8713848e-08 -197.97576 0 2173100 -197.97576 -197.97576 -1.2753255e-08 -7.126332e-08 1.5882169e-08 1.7121385e-08 -197.97576 0 2173200 -197.97576 -197.97576 -1.3241791e-08 -2.6958092e-08 -1.3441517e-08 6.7423451e-10 -197.97576 0 2173220 -197.97576 -197.97576 -1.9397774e-10 2.8352391e-10 -3.6739138e-10 -4.9806576e-10 -197.97576 0 Loop time of 46.3708 on 1 procs for 2236 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.974465166 -197.975760046 -197.975760046 Force two-norm initial, final = 0.437939 1.03341e-11 Force max component initial, final = 0.371888 2.92567e-12 Final line search alpha, max atom move = 1 2.92567e-12 Iterations, force evaluations = 2236 4471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.549 | 41.549 | 41.549 | 0.0 | 89.60 Neigh | 2.1735 | 2.1735 | 2.1735 | 0.0 | 4.69 Comm | 0.7272 | 0.7272 | 0.7272 | 0.0 | 1.57 Output | 0.0010438 | 0.0010438 | 0.0010438 | 0.0 | 0.00 Modify | 0.029326 | 0.029326 | 0.029326 | 0.0 | 0.06 Other | | 1.891 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 412 Dangerous builds = 310 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2173220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2173220 -198.02611 -198.02611 -16.078907 55.219899 -11.611652 -91.844969 -198.02611 0 2173300 -198.0274 -198.0274 0.12686343 -0.35351537 -0.061163132 0.7952688 -198.0274 0 2173400 -198.02749 -198.02749 0.3307604 0.34927072 0.38848602 0.25452447 -198.02749 0 2173500 -198.0275 -198.0275 0.74310118 0.60295323 0.80175652 0.8245938 -198.0275 0 2173600 -198.0275 -198.0275 -0.060833736 -0.033855318 -0.059126722 -0.089519167 -198.0275 0 2173700 -198.0275 -198.0275 -0.09015017 -0.083992793 0.0073273765 -0.19378509 -198.0275 0 2173800 -198.0275 -198.0275 -0.068804521 0.053617363 -0.064689699 -0.19534123 -198.0275 0 2173900 -198.0275 -198.0275 -0.066525937 -0.043619362 -0.026516413 -0.12944204 -198.0275 0 2174000 -198.0275 -198.0275 -0.020271175 -0.01471554 -0.0096071882 -0.036490796 -198.0275 0 2174100 -198.0275 -198.0275 0.016139205 0.017833758 -0.019006088 0.049589946 -198.0275 0 2174200 -198.0275 -198.0275 -0.00068776876 -0.0015341827 3.3984094e-05 -0.00056310768 -198.0275 0 2174300 -198.0275 -198.0275 0.0001833559 -0.00060982701 -0.0003048108 0.0014647055 -198.0275 0 2174318 -198.0275 -198.0275 4.9240167e-06 5.6959943e-06 -1.2961392e-05 2.2037447e-05 -198.0275 0 Loop time of 22.7916 on 1 procs for 1098 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.026113073 -198.027497573 -198.027497573 Force two-norm initial, final = 0.445632 1.50078e-06 Force max component initial, final = 0.37447 3.04909e-07 Final line search alpha, max atom move = 0.5 1.52455e-07 Iterations, force evaluations = 1098 2195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.448 | 20.448 | 20.448 | 0.0 | 89.72 Neigh | 1.1215 | 1.1215 | 1.1215 | 0.0 | 4.92 Comm | 0.34475 | 0.34475 | 0.34475 | 0.0 | 1.51 Output | 0.012756 | 0.012756 | 0.012756 | 0.0 | 0.06 Modify | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 0.01 Other | | 0.8624 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 193 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2174318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2174318 -198.07607 -198.07607 -14.863094 53.404252 -10.608328 -87.385207 -198.07607 0 2174400 -198.07727 -198.07727 0.67111308 2.6209657 -1.4568132 0.8491867 -198.07727 0 2174500 -198.07733 -198.07733 -0.36679726 1.0173441 1.9665191 -4.084255 -198.07733 0 2174600 -198.07736 -198.07736 -0.42630186 -0.15015372 -0.12206254 -1.0066893 -198.07736 0 2174700 -198.07736 -198.07736 -0.15643308 0.19303006 -0.37471739 -0.2876119 -198.07736 0 2174800 -198.07736 -198.07736 0.33743846 0.56642365 0.53686438 -0.090972641 -198.07736 0 2174900 -198.07736 -198.07736 0.14862999 0.26617676 0.27044439 -0.090731168 -198.07736 0 2175000 -198.07736 -198.07736 0.10872127 0.21068979 0.20633691 -0.090862904 -198.07736 0 2175100 -198.07736 -198.07736 0.08447936 0.15851797 0.14389815 -0.048978042 -198.07736 0 2175200 -198.07736 -198.07736 0.086120884 0.16398701 0.17352095 -0.079145303 -198.07736 0 2175300 -198.07736 -198.07736 0.069611971 0.1447986 0.13569398 -0.071656673 -198.07736 0 2175400 -198.07736 -198.07736 0.1691002 0.24512665 0.11085605 0.1513179 -198.07736 0 2175500 -198.07736 -198.07736 0.088130449 0.14581611 0.18023169 -0.06165645 -198.07736 0 2175600 -198.07736 -198.07736 0.08300073 0.17871201 0.14482611 -0.074535934 -198.07736 0 2175700 -198.07736 -198.07736 0.070046847 0.12968582 0.15602402 -0.075569292 -198.07736 0 2175800 -198.07736 -198.07736 -0.00024269473 -0.00059230601 0.00010178985 -0.00023756802 -198.07736 0 2175900 -198.07736 -198.07736 0.002489976 0.005375653 0.013407386 -0.011313111 -198.07736 0 2176000 -198.07736 -198.07736 0.0041423578 0.0062305468 0.0012756872 0.0049208394 -198.07736 0 2176100 -198.07736 -198.07736 -7.4701019e-05 2.1627667e-05 1.9621564e-05 -0.00026535229 -198.07736 0 2176200 -198.07736 -198.07736 5.0816647e-07 -3.1170501e-08 2.4595143e-06 -9.0384436e-07 -198.07736 0 2176300 -198.07736 -198.07736 6.2604235e-09 -4.979429e-08 7.8485771e-08 -9.9102105e-09 -198.07736 0 2176400 -198.07736 -198.07736 -5.2967142e-09 -4.4942921e-09 -5.5625182e-09 -5.8333323e-09 -198.07736 0 2176436 -198.07736 -198.07736 -1.7527131e-09 -1.8188044e-09 -2.0385918e-09 -1.4007431e-09 -198.07736 0 Loop time of 43.3335 on 1 procs for 2118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.076066069 -198.077364 -198.077364 Force two-norm initial, final = 0.425671 1.66607e-11 Force max component initial, final = 0.356223 8.31008e-12 Final line search alpha, max atom move = 1 8.31008e-12 Iterations, force evaluations = 2118 4235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.54 | 39.54 | 39.54 | 0.0 | 91.25 Neigh | 1.538 | 1.538 | 1.538 | 0.0 | 3.55 Comm | 0.56818 | 0.56818 | 0.56818 | 0.0 | 1.31 Output | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.00 Modify | 0.016825 | 0.016825 | 0.016825 | 0.0 | 0.04 Other | | 1.669 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 283 Dangerous builds = 205 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2176436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2176436 -198.12046 -198.12046 -13.193824 46.663552 -8.8090582 -77.435966 -198.12046 0 2176500 -198.1214 -198.1214 -0.022417793 0.5657257 -1.0921814 0.45920235 -198.1214 0 2176600 -198.12145 -198.12145 -0.52514705 1.2807374 -0.51641763 -2.339761 -198.12145 0 2176700 -198.12147 -198.12147 -0.024426331 0.27743564 0.10626115 -0.45697578 -198.12147 0 2176800 -198.12147 -198.12147 0.07455517 0.15940675 -0.03891126 0.10317002 -198.12147 0 2176900 -198.12147 -198.12147 -0.1682093 -0.049763247 -0.061134503 -0.39373016 -198.12147 0 2177000 -198.12147 -198.12147 -0.16633533 -0.074272643 -0.076629067 -0.34810428 -198.12147 0 2177100 -198.12147 -198.12147 -0.14665619 -0.072486738 -0.067894513 -0.29958731 -198.12147 0 2177200 -198.12147 -198.12147 0.10409762 0.048363159 0.064477105 0.19945259 -198.12147 0 2177300 -198.12147 -198.12147 0.11809336 0.06883587 0.056066327 0.22937789 -198.12147 0 2177400 -198.12147 -198.12147 0.10688843 0.058548511 0.068749384 0.19336738 -198.12147 0 2177500 -198.12147 -198.12147 -0.027135103 -0.050056023 -0.03905276 0.0077034757 -198.12147 0 2177600 -198.12147 -198.12147 0.01005504 0.011249212 0.013196527 0.0057193815 -198.12147 0 2177700 -198.12147 -198.12147 0.023796497 0.041256028 0.042624747 -0.012491286 -198.12147 0 2177800 -198.12147 -198.12147 -0.002283695 -0.0022025104 -0.0023145403 -0.0023340344 -198.12147 0 2177833 -198.12147 -198.12147 -0.00011960612 -0.0022859225 0.0036700338 -0.0017429297 -198.12147 0 Loop time of 28.9411 on 1 procs for 1397 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.12045802 -198.121470085 -198.121470085 Force two-norm initial, final = 0.375528 1.99375e-05 Force max component initial, final = 0.315619 1.49586e-05 Final line search alpha, max atom move = 0.5 7.47928e-06 Iterations, force evaluations = 1397 2794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.838 | 25.838 | 25.838 | 0.0 | 89.28 Neigh | 1.4772 | 1.4772 | 1.4772 | 0.0 | 5.10 Comm | 0.40015 | 0.40015 | 0.40015 | 0.0 | 1.38 Output | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.00 Modify | 0.019353 | 0.019353 | 0.019353 | 0.0 | 0.07 Other | | 1.206 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 241 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2177833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2177833 -198.15526 -198.15526 -12.312996 34.840687 -6.9089301 -64.870745 -198.15526 0 2177900 -198.15588 -198.15588 -0.49464879 -1.3199504 -0.073417365 -0.090578605 -198.15588 0 2178000 -198.15591 -198.15591 -0.22140776 -0.062819585 -0.7602092 0.1588055 -198.15591 0 2178100 -198.15592 -198.15592 -0.13010014 -0.32211862 0.027180234 -0.09536202 -198.15592 0 2178200 -198.15592 -198.15592 -0.036631233 -0.081573271 -0.0011173966 -0.027203033 -198.15592 0 2178300 -198.15592 -198.15592 -0.0058624126 -0.0089246117 -0.0050863728 -0.0035762533 -198.15592 0 2178400 -198.15592 -198.15592 0.011415564 0.011676069 0.01165238 0.010918242 -198.15592 0 2178500 -198.15592 -198.15592 -0.0011958769 -0.004845813 -0.0029995415 0.0042577238 -198.15592 0 2178570 -198.15592 -198.15592 1.4353956e-05 8.5377215e-05 4.2732344e-05 -8.504769e-05 -198.15592 0 Loop time of 15.1593 on 1 procs for 737 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.155257808 -198.155918464 -198.155918464 Force two-norm initial, final = 0.305473 3.7358e-06 Force max component initial, final = 0.264373 9.86919e-07 Final line search alpha, max atom move = 1 9.86919e-07 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.779 | 13.779 | 13.779 | 0.0 | 90.89 Neigh | 0.50181 | 0.50181 | 0.50181 | 0.0 | 3.31 Comm | 0.22901 | 0.22901 | 0.22901 | 0.0 | 1.51 Output | 0.0084598 | 0.0084598 | 0.0084598 | 0.0 | 0.06 Modify | 0.0015728 | 0.0015728 | 0.0015728 | 0.0 | 0.01 Other | | 0.6396 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 2178570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2178570 -198.17713 -198.17713 -5.6205064 21.749501 -2.4903301 -36.12069 -198.17713 0 2178600 -198.17734 -198.17734 -1.4592009 1.4782125 -9.9496383 4.0938231 -198.17734 0 2178700 -198.17737 -198.17737 1.5005163 3.6386332 1.9934059 -1.1304901 -198.17737 0 2178800 -198.17738 -198.17738 -0.067930001 -0.1347268 0.062455818 -0.13151902 -198.17738 0 2178900 -198.17738 -198.17738 -0.030022495 -0.040269744 -0.031162856 -0.018634885 -198.17738 0 2179000 -198.17738 -198.17738 0.12909401 0.2220179 -0.055746174 0.22101031 -198.17738 0 2179100 -198.17738 -198.17738 0.00154556 -0.0044648951 0.0052179664 0.0038836086 -198.17738 0 2179200 -198.17738 -198.17738 0.0015795657 0.0064225771 -0.024283936 0.022600056 -198.17738 0 2179300 -198.17738 -198.17738 -0.00018155884 -0.00033973136 -0.00049391301 0.00028896784 -198.17738 0 2179400 -198.17738 -198.17738 3.7912987e-06 1.9767831e-06 1.7486382e-06 7.6484747e-06 -198.17738 0 2179472 -198.17738 -198.17738 3.1588629e-09 7.5602163e-09 6.4287232e-09 -4.5123507e-09 -198.17738 0 Loop time of 18.4263 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.177127777 -198.177375362 -198.177375362 Force two-norm initial, final = 0.174943 8.16118e-11 Force max component initial, final = 0.1472 3.08034e-11 Final line search alpha, max atom move = 1 3.08034e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.609 | 16.609 | 16.609 | 0.0 | 90.14 Neigh | 0.7841 | 0.7841 | 0.7841 | 0.0 | 4.26 Comm | 0.2459 | 0.2459 | 0.2459 | 0.0 | 1.33 Output | 0.00043464 | 0.00043464 | 0.00043464 | 0.0 | 0.00 Modify | 0.0018699 | 0.0018699 | 0.0018699 | 0.0 | 0.01 Other | | 0.7852 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 2179472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2179472 -198.18362 -198.18362 -2.5250786 4.7550345 -0.85421922 -11.476051 -198.18362 0 2179500 -198.18365 -198.18365 -1.2995465 1.376209 -2.8895127 -2.3853358 -198.18365 0 2179600 -198.18365 -198.18365 -0.19322853 0.029725194 -0.10653514 -0.50287564 -198.18365 0 2179700 -198.18365 -198.18365 -0.27976564 -0.18158182 -0.10840007 -0.54931503 -198.18365 0 2179800 -198.18365 -198.18365 -0.21243662 -0.11432133 -0.14702822 -0.37596032 -198.18365 0 2179900 -198.18365 -198.18365 -0.04703349 -0.011959101 -0.034943398 -0.094197972 -198.18365 0 2180000 -198.18365 -198.18365 -0.050739561 -0.028022406 -0.034996733 -0.089199544 -198.18365 0 2180100 -198.18365 -198.18365 0.017647846 -0.0021553393 0.030152981 0.024945897 -198.18365 0 2180168 -198.18365 -198.18365 4.6681773e-07 1.6762533e-05 -8.3948448e-05 6.8586369e-05 -198.18365 0 Loop time of 13.8588 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.183621425 -198.183654033 -198.183654033 Force two-norm initial, final = 0.0519427 3.94702e-06 Force max component initial, final = 0.0467649 8.11569e-07 Final line search alpha, max atom move = 0.5 4.05784e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.991 | 12.991 | 12.991 | 0.0 | 93.74 Neigh | 0.16559 | 0.16559 | 0.16559 | 0.0 | 1.19 Comm | 0.1849 | 0.1849 | 0.1849 | 0.0 | 1.33 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0015192 | 0.0015192 | 0.0015192 | 0.0 | 0.01 Other | | 0.5155 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 2180168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180168 -198.17413 -198.17413 2.0571178 -12.261257 2.9912322 15.441378 -198.17413 0 2180200 -198.17418 -198.17418 -1.4382251 -1.4392643 -0.68242161 -2.1929893 -198.17418 0 2180300 -198.17418 -198.17418 0.35703119 0.10696797 0.14434576 0.81977983 -198.17418 0 2180400 -198.17418 -198.17418 0.36608801 0.1792661 0.1499751 0.76902284 -198.17418 0 2180500 -198.17419 -198.17419 0.23205236 0.13951787 0.1395791 0.41706009 -198.17419 0 2180600 -198.17419 -198.17419 0.0099877021 -0.13695386 -0.090264575 0.25718154 -198.17419 0 2180700 -198.17419 -198.17419 -0.06164065 -0.060270438 -0.047999105 -0.076652408 -198.17419 0 2180800 -198.17419 -198.17419 -0.00088327635 0.0014278473 -0.0037619023 -0.00031577403 -198.17419 0 2180900 -198.17419 -198.17419 3.1919927e-05 7.2837505e-05 1.847552e-05 4.4467568e-06 -198.17419 0 2181000 -198.17419 -198.17419 2.8520708e-07 4.6239696e-07 3.8033435e-07 1.288993e-08 -198.17419 0 2181074 -198.17419 -198.17419 1.0352649e-07 2.7644037e-07 1.4279806e-07 -1.0865895e-07 -198.17419 0 Loop time of 17.9953 on 1 procs for 906 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174129318 -198.174185556 -198.174185556 Force two-norm initial, final = 0.0826649 1.89793e-09 Force max component initial, final = 0.0629222 1.12658e-09 Final line search alpha, max atom move = 1 1.12658e-09 Iterations, force evaluations = 906 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.808 | 16.808 | 16.808 | 0.0 | 93.40 Neigh | 0.19894 | 0.19894 | 0.19894 | 0.0 | 1.11 Comm | 0.25855 | 0.25855 | 0.25855 | 0.0 | 1.44 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.00 Modify | 0.01421 | 0.01421 | 0.01421 | 0.0 | 0.08 Other | | 0.7157 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 2181074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2181074 -198.14963 -198.14963 9.2927413 -26.718738 8.1917319 46.40523 -198.14963 0 2181100 -198.14992 -198.14992 -11.420894 -7.5003513 -9.782829 -16.979501 -198.14992 0 2181200 -198.14996 -198.14996 0.476017 0.17023153 1.0647896 0.19302993 -198.14996 0 2181300 -198.14997 -198.14997 -0.28613957 0.11095183 -0.26985015 -0.69952038 -198.14997 0 2181400 -198.14997 -198.14997 -0.025132394 -0.02069065 0.024411559 -0.079118091 -198.14997 0 2181500 -198.14997 -198.14997 -0.043201799 0.00098333474 0.013653162 -0.14424189 -198.14997 0 2181600 -198.14997 -198.14997 0.01024083 0.0036329068 0.018282596 0.0088069883 -198.14997 0 2181700 -198.14997 -198.14997 0.0016190571 -0.02523631 0.041979127 -0.011885645 -198.14997 0 2181800 -198.14997 -198.14997 -0.00019121996 -0.012365028 0.010681991 0.0011093775 -198.14997 0 2181900 -198.14997 -198.14997 -0.00019358854 -0.0022979904 0.0025583433 -0.00084111853 -198.14997 0 2182000 -198.14997 -198.14997 -0.0011451525 0.00081627988 -0.0025177006 -0.0017340367 -198.14997 0 2182100 -198.14997 -198.14997 -0.0017624755 -0.0025720645 -0.0010982918 -0.0016170702 -198.14997 0 2182165 -198.14997 -198.14997 -0.00019663891 -0.00084247044 -0.00095625594 0.0012088097 -198.14997 0 Loop time of 21.9085 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.149625652 -198.149969374 -198.149969374 Force two-norm initial, final = 0.223669 8.95839e-06 Force max component initial, final = 0.189101 4.92539e-06 Final line search alpha, max atom move = 1 4.92539e-06 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.003 | 20.003 | 20.003 | 0.0 | 91.30 Neigh | 0.52322 | 0.52322 | 0.52322 | 0.0 | 2.39 Comm | 0.36377 | 0.36377 | 0.36377 | 0.0 | 1.66 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.0023055 | 0.0023055 | 0.0023055 | 0.0 | 0.01 Other | | 1.016 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 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 : 2182165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2182165 -198.113 -198.113 11.864899 -40.604395 11.077435 65.121656 -198.113 0 2182200 -198.11364 -198.11364 1.3966531 2.8466249 -0.075366474 1.4187008 -198.11364 0 2182300 -198.11372 -198.11372 1.4904946 1.7171645 4.1589085 -1.4045892 -198.11372 0 2182400 -198.11373 -198.11373 0.0948065 -0.034552295 0.15117469 0.16779711 -198.11373 0 2182500 -198.11373 -198.11373 -0.17747612 -0.071485925 -0.013345594 -0.44759683 -198.11373 0 2182600 -198.11373 -198.11373 -0.18451888 -0.054593601 -0.074670477 -0.42429256 -198.11373 0 2182700 -198.11373 -198.11373 -0.16556551 -0.073639821 -0.066071743 -0.35698497 -198.11373 0 2182800 -198.11373 -198.11373 -0.15609058 -0.069562986 -0.077243308 -0.32146546 -198.11373 0 2182900 -198.11373 -198.11373 0.078415316 0.021188416 0.036822345 0.17723519 -198.11373 0 2183000 -198.11373 -198.11373 0.12987019 0.072368766 0.072114984 0.24512682 -198.11373 0 2183100 -198.11373 -198.11373 0.1194675 0.064322013 0.069329171 0.22475132 -198.11373 0 2183200 -198.11373 -198.11373 0.10695122 0.072272031 0.06999432 0.1785873 -198.11373 0 2183300 -198.11373 -198.11373 0.010630378 0.011413542 0.012162984 0.0083146094 -198.11373 0 2183400 -198.11373 -198.11373 -0.001080634 -0.0023354203 -0.00066841507 -0.00023806659 -198.11373 0 2183500 -198.11373 -198.11373 6.6123429e-05 -0.00092419196 0.0013880795 -0.0002655173 -198.11373 0 2183600 -198.11373 -198.11373 -4.9444169e-06 -5.7847896e-06 -2.1987388e-06 -6.8497221e-06 -198.11373 0 2183700 -198.11373 -198.11373 1.11264e-09 -4.5163533e-08 6.260354e-08 -1.4102087e-08 -198.11373 0 2183716 -198.11373 -198.11373 1.4927978e-09 8.2760624e-10 5.8626768e-09 -2.2118896e-09 -198.11373 0 Loop time of 31.4607 on 1 procs for 1551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.113003123 -198.113734902 -198.113734902 Force two-norm initial, final = 0.320533 4.41126e-11 Force max component initial, final = 0.265393 2.38897e-11 Final line search alpha, max atom move = 1 2.38897e-11 Iterations, force evaluations = 1551 3102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.998 | 28.998 | 28.998 | 0.0 | 92.17 Neigh | 0.70337 | 0.70337 | 0.70337 | 0.0 | 2.24 Comm | 0.55775 | 0.55775 | 0.55775 | 0.0 | 1.77 Output | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.00 Modify | 0.015634 | 0.015634 | 0.015634 | 0.0 | 0.05 Other | | 1.186 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 138 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 : 2183716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2183716 -198.06803 -198.06803 13.775369 -53.426779 13.208196 81.544691 -198.06803 0 2183800 -198.06903 -198.06903 1.3900277 1.6951481 2.4607688 0.014166365 -198.06903 0 2183900 -198.06909 -198.06909 -2.7085374 -1.6847256 -4.7254272 -1.7154596 -198.06909 0 2184000 -198.06909 -198.06909 -0.0095982979 -0.10004888 -0.045052177 0.11630617 -198.06909 0 2184100 -198.06909 -198.06909 0.039383995 0.047251917 0.058037018 0.01286305 -198.06909 0 2184200 -198.06909 -198.06909 0.029944309 0.020321404 0.0064282206 0.063083301 -198.06909 0 2184300 -198.06909 -198.06909 -0.0044540614 -0.027276482 -0.021454365 0.035368662 -198.06909 0 2184400 -198.06909 -198.06909 0.0069304373 0.0049913563 0.0035689251 0.01223103 -198.06909 0 2184500 -198.06909 -198.06909 9.2237526e-07 1.3267565e-05 1.1542762e-05 -2.2043201e-05 -198.06909 0 2184600 -198.06909 -198.06909 -7.9470001e-09 -2.5033356e-08 5.038854e-09 -3.8464987e-09 -198.06909 0 2184606 -198.06909 -198.06909 -5.3729725e-11 -1.0857575e-09 -3.2356292e-10 1.2481313e-09 -198.06909 0 Loop time of 18.8667 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.068027825 -198.069094892 -198.069094892 Force two-norm initial, final = 0.406386 4.83479e-11 Force max component initial, final = 0.332332 1.03717e-11 Final line search alpha, max atom move = 1 1.03717e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.665 | 16.665 | 16.665 | 0.0 | 88.33 Neigh | 1.0947 | 1.0947 | 1.0947 | 0.0 | 5.80 Comm | 0.27892 | 0.27892 | 0.27892 | 0.0 | 1.48 Output | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.00 Modify | 0.030485 | 0.030485 | 0.030485 | 0.0 | 0.16 Other | | 0.797 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 220 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2184606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2184606 -198.01871 -198.01871 16.905731 -57.048061 14.177265 93.58799 -198.01871 0 2184700 -198.01998 -198.01998 -6.5393886 1.2950321 -9.5439902 -11.369208 -198.01998 0 2184800 -198.02003 -198.02003 -1.2126983 -2.7506713 -0.14554992 -0.74187372 -198.02003 0 2184900 -198.02004 -198.02004 0.21636324 0.35861679 0.25850548 0.031967457 -198.02004 0 2185000 -198.02004 -198.02004 -0.10002071 -0.085763425 -0.028317745 -0.18598096 -198.02004 0 2185100 -198.02004 -198.02004 -0.16610348 -0.079021587 -0.10937988 -0.30990898 -198.02004 0 2185200 -198.02004 -198.02004 -0.14818791 -0.098387317 -0.089429985 -0.25674643 -198.02004 0 2185300 -198.02004 -198.02004 -0.031792332 -0.045866214 -0.046476501 -0.0030342815 -198.02004 0 2185400 -198.02004 -198.02004 -0.013742547 -0.039513785 -0.018317043 0.016603187 -198.02004 0 2185500 -198.02004 -198.02004 -7.9781305e-05 -0.0018802885 -0.0042938545 0.0059347991 -198.02004 0 2185587 -198.02004 -198.02004 6.4701112e-07 3.3162332e-05 4.0319605e-05 -7.1540904e-05 -198.02004 0 Loop time of 20.3937 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.018713905 -198.020040537 -198.020040537 Force two-norm initial, final = 0.456414 5.26983e-07 Force max component initial, final = 0.381463 2.91546e-07 Final line search alpha, max atom move = 1 2.91546e-07 Iterations, force evaluations = 981 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.153 | 18.153 | 18.153 | 0.0 | 89.02 Neigh | 0.99143 | 0.99143 | 0.99143 | 0.0 | 4.86 Comm | 0.43818 | 0.43818 | 0.43818 | 0.0 | 2.15 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.010362 | 0.010362 | 0.010362 | 0.0 | 0.05 Other | | 0.7998 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 194 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2185587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2185587 -197.96898 -197.96898 16.452501 -58.634512 14.584894 93.407122 -197.96898 0 2185600 -197.97003 -197.97003 2.526965 0.094594821 8.9224678 -1.4361676 -197.97003 0 2185700 -197.97029 -197.97029 2.0763797 3.138329 1.8846968 1.2061132 -197.97029 0 2185800 -197.97031 -197.97031 0.22835057 0.1697922 0.29469324 0.22056628 -197.97031 0 2185900 -197.97031 -197.97031 -0.23729585 -0.45825566 -0.42872143 0.17508955 -197.97031 0 2186000 -197.97031 -197.97031 -0.087909198 -0.1958593 -0.16001533 0.092147035 -197.97031 0 2186100 -197.97031 -197.97031 -0.047997471 -0.13160245 -0.11122259 0.098832633 -197.97031 0 2186200 -197.97031 -197.97031 -0.067087969 -0.16516236 -0.17543584 0.13933429 -197.97031 0 2186300 -197.97031 -197.97031 0.022687302 0.038561264 -0.0012886126 0.030789255 -197.97031 0 2186400 -197.97031 -197.97031 -0.0059154911 -0.0039832417 -0.0086589716 -0.0051042599 -197.97031 0 2186500 -197.97031 -197.97031 0.010828404 0.009630233 0.0028850006 0.01996998 -197.97031 0 2186600 -197.97031 -197.97031 -0.0012481737 0.003606337 -0.0066045279 -0.00074633036 -197.97031 0 2186700 -197.97031 -197.97031 4.322123e-05 1.7036741e-05 2.7022714e-05 8.5604234e-05 -197.97031 0 2186800 -197.97031 -197.97031 2.6060355e-05 9.0797606e-06 2.1085194e-05 4.8016112e-05 -197.97031 0 2186900 -197.97031 -197.97031 1.1339547e-05 -3.4636202e-07 7.2332325e-06 2.713177e-05 -197.97031 0 2187000 -197.97031 -197.97031 8.4782072e-06 9.7613383e-06 7.3237456e-06 8.3495378e-06 -197.97031 0 2187100 -197.97031 -197.97031 -5.1479726e-09 -1.4170821e-09 -6.9100277e-09 -7.116808e-09 -197.97031 0 2187178 -197.97031 -197.97031 -4.8921758e-10 -8.3255985e-10 -5.3688188e-10 -9.8211009e-11 -197.97031 0 Loop time of 32.2303 on 1 procs for 1591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.968980915 -197.970308701 -197.970308701 Force two-norm initial, final = 0.459621 9.06515e-12 Force max component initial, final = 0.380789 3.39571e-12 Final line search alpha, max atom move = 1 3.39571e-12 Iterations, force evaluations = 1591 3181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.941 | 29.941 | 29.941 | 0.0 | 92.90 Neigh | 0.63952 | 0.63952 | 0.63952 | 0.0 | 1.98 Comm | 0.43317 | 0.43317 | 0.43317 | 0.0 | 1.34 Output | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.00 Modify | 0.0035398 | 0.0035398 | 0.0035398 | 0.0 | 0.01 Other | | 1.213 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 142 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2187178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2187178 -197.92202 -197.92202 14.594388 -57.545343 12.790535 88.537971 -197.92202 0 2187200 -197.92302 -197.92302 0.6653642 -2.1369193 5.0746352 -0.94162328 -197.92302 0 2187300 -197.92317 -197.92317 0.36406371 0.93853794 0.20591525 -0.052262061 -197.92317 0 2187400 -197.92318 -197.92318 -1.3341336 -0.24782509 -0.87949029 -2.8750855 -197.92318 0 2187500 -197.92319 -197.92319 -0.10195533 -0.018881789 0.071349514 -0.35833371 -197.92319 0 2187600 -197.92319 -197.92319 0.014511605 -0.070920996 -0.026777089 0.1412329 -197.92319 0 2187700 -197.92319 -197.92319 -0.042178929 -0.050966623 -0.051160608 -0.024409557 -197.92319 0 2187800 -197.92319 -197.92319 -0.0080770798 0.0051527865 0.0014261209 -0.030810147 -197.92319 0 2187900 -197.92319 -197.92319 0.0063780951 0.01617999 0.0023636069 0.00059068791 -197.92319 0 2188000 -197.92319 -197.92319 -0.00050862376 0.01829741 -0.023166548 0.0033432661 -197.92319 0 2188100 -197.92319 -197.92319 -0.00018157948 -0.00026583842 -0.00013392384 -0.00014497617 -197.92319 0 2188200 -197.92319 -197.92319 -4.081528e-07 -8.3314782e-07 -3.0566343e-07 -8.5647135e-08 -197.92319 0 2188300 -197.92319 -197.92319 2.4374548e-08 2.2703799e-08 2.8320467e-08 2.2099376e-08 -197.92319 0 2188400 -197.92319 -197.92319 3.3908098e-09 1.19914e-09 7.3617495e-09 1.6115399e-09 -197.92319 0 2188500 -197.92319 -197.92319 2.6135218e-09 5.9338305e-09 2.3129708e-09 -4.0623582e-10 -197.92319 0 2188510 -197.92319 -197.92319 1.3012739e-09 -6.0864175e-11 2.1019073e-09 1.8627784e-09 -197.92319 0 Loop time of 27.3488 on 1 procs for 1332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.922018046 -197.9231875 -197.9231875 Force two-norm initial, final = 0.439438 1.22042e-11 Force max component initial, final = 0.361 8.57036e-12 Final line search alpha, max atom move = 1 8.57036e-12 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.864 | 24.864 | 24.864 | 0.0 | 90.91 Neigh | 0.97649 | 0.97649 | 0.97649 | 0.0 | 3.57 Comm | 0.43474 | 0.43474 | 0.43474 | 0.0 | 1.59 Output | 0.00065303 | 0.00065303 | 0.00065303 | 0.0 | 0.00 Modify | 0.0029922 | 0.0029922 | 0.0029922 | 0.0 | 0.01 Other | | 1.07 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43162 ave 43162 max 43162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43162 Ave neighs/atom = 372.086 Neighbor list builds = 174 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 : 2188510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2188510 -197.96134 -197.96134 -12.113271 4.0778818 30.162956 -70.580651 -197.96134 0 2188600 -197.96205 -197.96205 2.6646199 1.7577468 1.7729263 4.4631865 -197.96205 0 2188700 -197.96209 -197.96209 -0.14943005 0.094510675 0.05708163 -0.59988246 -197.96209 0 2188800 -197.9621 -197.9621 -0.53363246 -0.58200958 -0.69749184 -0.32139597 -197.9621 0 2188900 -197.9621 -197.9621 0.11278559 0.04839926 0.25803393 0.031923573 -197.9621 0 2189000 -197.9621 -197.9621 0.096468199 -0.034919717 -0.22782309 0.5521474 -197.9621 0 2189100 -197.9621 -197.9621 0.18340141 0.066921009 0.073270269 0.41001296 -197.9621 0 2189200 -197.9621 -197.9621 0.13471072 0.06422237 0.075333888 0.2645759 -197.9621 0 2189300 -197.9621 -197.9621 0.04122425 0.063742161 0.061362537 -0.0014319492 -197.9621 0 2189400 -197.9621 -197.9621 0.061513952 0.062775156 0.048385618 0.073381082 -197.9621 0 2189500 -197.9621 -197.9621 -0.021312993 -0.029139447 -0.025586634 -0.0092128973 -197.9621 0 2189600 -197.9621 -197.9621 -0.029247975 -0.037642624 -0.04337866 -0.0067226406 -197.9621 0 2189700 -197.9621 -197.9621 0.0070898487 0.0070721984 0.0066474972 0.0075498505 -197.9621 0 2189800 -197.9621 -197.9621 -0.010315129 -0.0036514126 -0.0079428117 -0.019351163 -197.9621 0 2189900 -197.9621 -197.9621 -0.012421805 -0.0089848062 -0.006967203 -0.021313407 -197.9621 0 2190000 -197.9621 -197.9621 -0.012874898 -0.0070881043 -0.013279331 -0.018257258 -197.9621 0 2190076 -197.9621 -197.9621 3.3225695e-05 3.4656306e-05 3.3170734e-05 3.1850047e-05 -197.9621 0 Loop time of 32.021 on 1 procs for 1566 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.961339761 -197.962099037 -197.962099037 Force two-norm initial, final = 0.318401 7.16402e-07 Force max component initial, final = 0.287824 1.41311e-07 Final line search alpha, max atom move = 0.5 7.06557e-08 Iterations, force evaluations = 1566 3132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.217 | 29.217 | 29.217 | 0.0 | 91.24 Neigh | 1.0568 | 1.0568 | 1.0568 | 0.0 | 3.30 Comm | 0.42469 | 0.42469 | 0.42469 | 0.0 | 1.33 Output | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.00 Modify | 0.027812 | 0.027812 | 0.027812 | 0.0 | 0.09 Other | | 1.294 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 202 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2190076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2190076 -197.92132 -197.92132 12.873587 -51.58081 15.029845 75.171726 -197.92132 0 2190100 -197.92205 -197.92205 -2.0946515 -10.069788 -0.96199347 4.7478276 -197.92205 0 2190200 -197.92215 -197.92215 -1.275336 -2.9188741 -5.0292501 4.1221163 -197.92215 0 2190300 -197.92217 -197.92217 0.013688088 -0.42889365 -0.36488759 0.83484551 -197.92217 0 2190400 -197.92217 -197.92217 0.061108904 0.11288301 0.080266688 -0.0098229867 -197.92217 0 2190500 -197.92217 -197.92217 0.25446476 0.12503289 0.27694331 0.36141808 -197.92217 0 2190600 -197.92217 -197.92217 0.039103976 0.065437873 0.10651988 -0.054645821 -197.92217 0 2190700 -197.92217 -197.92217 0.069612236 0.11954777 0.10689395 -0.017605008 -197.92217 0 2190800 -197.92217 -197.92217 0.0094040219 0.022541758 0.0073524369 -0.0016821288 -197.92217 0 2190900 -197.92217 -197.92217 -0.0031501664 0.010542068 -0.016071082 -0.0039214848 -197.92217 0 2191000 -197.92217 -197.92217 0.0070936877 0.0041023895 0.0082621116 0.008916562 -197.92217 0 2191100 -197.92217 -197.92217 0.00061749345 -7.4012622e-05 -0.0006934189 0.0026199119 -197.92217 0 2191200 -197.92217 -197.92217 6.0027571e-06 -0.00034202148 -0.00067110355 0.0010311333 -197.92217 0 2191300 -197.92217 -197.92217 2.7728474e-05 4.8198914e-05 6.8888153e-05 -3.3901646e-05 -197.92217 0 2191384 -197.92217 -197.92217 -1.8348994e-07 -1.8084932e-07 -9.3855399e-08 -2.7576511e-07 -197.92217 0 Loop time of 26.9644 on 1 procs for 1308 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.92131858 -197.922166691 -197.922166691 Force two-norm initial, final = 0.381467 1.40231e-09 Force max component initial, final = 0.306504 1.12426e-09 Final line search alpha, max atom move = 1 1.12426e-09 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.511 | 24.511 | 24.511 | 0.0 | 90.90 Neigh | 0.96969 | 0.96969 | 0.96969 | 0.0 | 3.60 Comm | 0.38428 | 0.38428 | 0.38428 | 0.0 | 1.43 Output | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.00 Modify | 0.0027821 | 0.0027821 | 0.0027821 | 0.0 | 0.01 Other | | 1.096 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 187 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2191384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2191384 -197.88841 -197.88841 12.365765 -40.56529 13.414565 64.24802 -197.88841 0 2191400 -197.88888 -197.88888 -1.6928712 4.0818141 -3.5609009 -5.5995267 -197.88888 0 2191500 -197.88898 -197.88898 1.6456742 1.8195868 2.6341409 0.483295 -197.88898 0 2191600 -197.88899 -197.88899 -0.59959832 -0.15443729 -0.34294059 -1.3014171 -197.88899 0 2191700 -197.889 -197.889 0.17765134 0.067127777 0.059781441 0.4060448 -197.889 0 2191800 -197.889 -197.889 -0.28491063 -0.43934008 -0.21906485 -0.19632697 -197.889 0 2191900 -197.889 -197.889 -0.073652676 -0.026582984 -0.051312085 -0.14306296 -197.889 0 2192000 -197.889 -197.889 -0.051067019 -0.045624981 -0.049624349 -0.057951729 -197.889 0 2192100 -197.889 -197.889 -0.077397191 -0.13746031 -0.13093076 0.036199502 -197.889 0 2192200 -197.889 -197.889 -0.0125589 -0.04135275 -0.038081316 0.041757367 -197.889 0 2192300 -197.889 -197.889 -0.011626178 -0.041635771 -0.036414879 0.043172118 -197.889 0 2192400 -197.889 -197.889 -0.010087565 -0.019307348 -0.017781359 0.0068260131 -197.889 0 2192500 -197.889 -197.889 0.0019497183 0.0024114618 0.0030820837 0.00035560931 -197.889 0 2192549 -197.889 -197.889 -0.0012448721 0.0026818172 0.00019394155 -0.006610375 -197.889 0 Loop time of 23.7233 on 1 procs for 1165 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.888405015 -197.888996937 -197.888996937 Force two-norm initial, final = 0.318586 2.92609e-05 Force max component initial, final = 0.262001 2.69543e-05 Final line search alpha, max atom move = 1 2.69543e-05 Iterations, force evaluations = 1165 2329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.695 | 21.695 | 21.695 | 0.0 | 91.45 Neigh | 0.71615 | 0.71615 | 0.71615 | 0.0 | 3.02 Comm | 0.38513 | 0.38513 | 0.38513 | 0.0 | 1.62 Output | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.00 Modify | 0.0024774 | 0.0024774 | 0.0024774 | 0.0 | 0.01 Other | | 0.9243 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43150 ave 43150 max 43150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43150 Ave neighs/atom = 371.983 Neighbor list builds = 140 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 : 2192549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2192549 -197.86388 -197.86388 8.9854893 -30.293928 9.0707452 48.179651 -197.86388 0 2192600 -197.86419 -197.86419 -0.32732632 0.63534493 0.23426386 -1.8515877 -197.86419 0 2192700 -197.86421 -197.86421 0.28972432 -0.074570779 0.51227614 0.43146761 -197.86421 0 2192800 -197.86422 -197.86422 -0.05886604 -0.0332497 -0.056300677 -0.087047743 -197.86422 0 2192900 -197.86422 -197.86422 0.019655371 0.0088946263 0.020743077 0.029328411 -197.86422 0 2193000 -197.86422 -197.86422 -0.08869705 -0.055748399 -0.053646859 -0.15669589 -197.86422 0 2193100 -197.86422 -197.86422 -0.15529555 -0.30102931 -0.28312049 0.11826315 -197.86422 0 2193200 -197.86422 -197.86422 0.078621752 0.053062837 0.057033585 0.12576883 -197.86422 0 2193300 -197.86422 -197.86422 0.03472816 0.03460124 0.055654678 0.013928561 -197.86422 0 2193400 -197.86422 -197.86422 0.024982607 0.040844554 0.055142064 -0.021038797 -197.86422 0 2193500 -197.86422 -197.86422 0.085585641 0.13871758 0.1529281 -0.034888758 -197.86422 0 2193600 -197.86422 -197.86422 0.038863149 0.068953621 0.071719057 -0.024083231 -197.86422 0 2193700 -197.86422 -197.86422 0.020513702 0.031919119 0.030684145 -0.0010621577 -197.86422 0 2193800 -197.86422 -197.86422 -0.021138991 -0.017166252 -0.024766554 -0.021484168 -197.86422 0 2193900 -197.86422 -197.86422 0.027673167 0.075928537 -0.01216958 0.019260543 -197.86422 0 2194000 -197.86422 -197.86422 0.044864845 0.021088449 0.038242422 0.075263665 -197.86422 0 2194100 -197.86422 -197.86422 0.016138623 0.0052669444 0.0075150919 0.035633831 -197.86422 0 2194200 -197.86422 -197.86422 0.015971217 0.0056450073 0.0086485328 0.03362011 -197.86422 0 2194291 -197.86422 -197.86422 0.0020976671 0.0038783077 0.0036180448 -0.0012033511 -197.86422 0 Loop time of 34.8989 on 1 procs for 1742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.863884587 -197.864216205 -197.864216205 Force two-norm initial, final = 0.237991 2.24612e-05 Force max component initial, final = 0.196499 1.58211e-05 Final line search alpha, max atom move = 1 1.58211e-05 Iterations, force evaluations = 1742 3484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.582 | 32.582 | 32.582 | 0.0 | 93.36 Neigh | 0.41933 | 0.41933 | 0.41933 | 0.0 | 1.20 Comm | 0.55643 | 0.55643 | 0.55643 | 0.0 | 1.59 Output | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.00 Modify | 0.0037429 | 0.0037429 | 0.0037429 | 0.0 | 0.01 Other | | 1.337 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 2194291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2194291 -197.84879 -197.84879 5.2266101 -18.8304 5.3218977 29.188333 -197.84879 0 2194300 -197.84888 -197.84888 -3.1506734 -8.0744266 3.8454766 -5.2230703 -197.84888 0 2194400 -197.84891 -197.84891 -0.92026361 -0.81801949 -1.5054902 -0.43728112 -197.84891 0 2194500 -197.84892 -197.84892 -0.12281564 -0.038346102 0.0174539 -0.34755471 -197.84892 0 2194600 -197.84892 -197.84892 -0.11730432 -0.10165211 -0.28353166 0.033270805 -197.84892 0 2194700 -197.84892 -197.84892 -0.084936455 -0.16512287 -0.16141647 0.071729975 -197.84892 0 2194800 -197.84892 -197.84892 -0.063312924 -0.12533593 -0.15576832 0.091165483 -197.84892 0 2194900 -197.84892 -197.84892 0.024649167 -0.020544144 0.011878888 0.082612757 -197.84892 0 2195000 -197.84892 -197.84892 -0.024093076 -0.060782187 -0.1164027 0.10490566 -197.84892 0 2195100 -197.84892 -197.84892 0.025964807 0.070391371 0.068791595 -0.061288545 -197.84892 0 2195200 -197.84892 -197.84892 0.050841608 0.091704799 0.084373852 -0.023553828 -197.84892 0 2195300 -197.84892 -197.84892 0.018316386 0.023944275 0.027872404 0.0031324792 -197.84892 0 2195400 -197.84892 -197.84892 0.032861335 0.045412363 0.042309368 0.010862274 -197.84892 0 2195500 -197.84892 -197.84892 0.0035077221 0.0016309318 0.00084309712 0.0080491373 -197.84892 0 2195600 -197.84892 -197.84892 -0.0007821962 -0.0018990681 -0.0012942256 0.00084670513 -197.84892 0 2195616 -197.84892 -197.84892 -0.0021129519 -0.0022430805 -0.0021775167 -0.0019182586 -197.84892 0 Loop time of 26.9597 on 1 procs for 1325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.848791327 -197.848917761 -197.848917761 Force two-norm initial, final = 0.145198 1.85055e-05 Force max component initial, final = 0.119054 9.15039e-06 Final line search alpha, max atom move = 1 9.15039e-06 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.756 | 24.756 | 24.756 | 0.0 | 91.83 Neigh | 0.73551 | 0.73551 | 0.73551 | 0.0 | 2.73 Comm | 0.43874 | 0.43874 | 0.43874 | 0.0 | 1.63 Output | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.00 Modify | 0.015113 | 0.015113 | 0.015113 | 0.0 | 0.06 Other | | 1.014 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 147 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 : 2195616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2195616 -197.84377 -197.84377 2.4800063 -6.7044275 2.7544929 11.389954 -197.84377 0 2195700 -197.84378 -197.84378 0.58258179 0.61377762 0.80835037 0.32561739 -197.84378 0 2195800 -197.84379 -197.84379 0.13572245 0.22308913 0.18999473 -0.0059165065 -197.84379 0 2195900 -197.84379 -197.84379 0.1015051 0.19074237 0.15749708 -0.043724154 -197.84379 0 2196000 -197.84379 -197.84379 -0.03322559 0.0056253698 -0.020356156 -0.084945984 -197.84379 0 2196100 -197.84379 -197.84379 -0.084977127 -0.041540748 -0.03255843 -0.1808322 -197.84379 0 2196200 -197.84379 -197.84379 -0.036015657 -0.030402523 -0.028005604 -0.049638845 -197.84379 0 2196300 -197.84379 -197.84379 -0.063153717 -0.04307256 -0.050427656 -0.095960936 -197.84379 0 2196400 -197.84379 -197.84379 -0.010856583 -0.013649246 -0.013795027 -0.0051254753 -197.84379 0 2196500 -197.84379 -197.84379 -0.0045777127 -0.014930109 -0.014366038 0.015563009 -197.84379 0 2196600 -197.84379 -197.84379 -0.012845756 -0.034939707 -0.029723866 0.026126303 -197.84379 0 2196700 -197.84379 -197.84379 0.0041451929 0.0052194935 0.0048671333 0.0023489519 -197.84379 0 2196800 -197.84379 -197.84379 0.0075773464 0.0059035721 0.0070633299 0.0097651373 -197.84379 0 2196837 -197.84379 -197.84379 -0.00549134 -0.002024691 -0.00057942448 -0.013869905 -197.84379 0 Loop time of 24.2855 on 1 procs for 1221 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.843766485 -197.843785808 -197.843785808 Force two-norm initial, final = 0.0557767 5.73717e-05 Force max component initial, final = 0.04646 5.6575e-05 Final line search alpha, max atom move = 1 5.6575e-05 Iterations, force evaluations = 1221 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.878 | 22.878 | 22.878 | 0.0 | 94.20 Neigh | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.47 Comm | 0.31395 | 0.31395 | 0.31395 | 0.0 | 1.29 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.00 Modify | 0.0026164 | 0.0026164 | 0.0026164 | 0.0 | 0.01 Other | | 0.9776 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 2196837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2196837 -197.84903 -197.84903 -1.3467513 7.5458826 -1.9731467 -9.6129899 -197.84903 0 2196900 -197.84905 -197.84905 -0.21086982 -0.88363405 -0.094974166 0.34599877 -197.84905 0 2197000 -197.84905 -197.84905 0.0050249183 -0.3636366 -0.055347657 0.43405902 -197.84905 0 2197100 -197.84905 -197.84905 -0.045869392 -0.026051554 -0.17984416 0.068287541 -197.84905 0 2197200 -197.84905 -197.84905 0.041631961 0.060417241 0.049208024 0.015270616 -197.84905 0 2197300 -197.84905 -197.84905 0.057576352 0.10895873 0.094192173 -0.030421852 -197.84905 0 2197400 -197.84905 -197.84905 0.042939928 0.08351618 0.079185269 -0.033881665 -197.84905 0 2197500 -197.84905 -197.84905 0.017085009 0.042086678 0.040680304 -0.031511956 -197.84905 0 2197600 -197.84905 -197.84905 -0.01627653 0.01327424 -0.0043554623 -0.057748367 -197.84905 0 2197700 -197.84905 -197.84905 -0.010566377 -0.00055997801 0.021080493 -0.052219645 -197.84905 0 2197800 -197.84905 -197.84905 -0.0042521047 -0.0061974399 -0.0059116694 -0.00064720486 -197.84905 0 2197900 -197.84905 -197.84905 0.0019893684 0.0021880134 -0.0095164953 0.013296587 -197.84905 0 2198000 -197.84905 -197.84905 0.0015693454 -0.0016778667 -0.0010420528 0.0074279558 -197.84905 0 2198100 -197.84905 -197.84905 0.00014879712 -0.00087463489 -0.00074132357 0.0020623498 -197.84905 0 2198200 -197.84905 -197.84905 -3.8348033e-06 -0.00021111742 -0.00033066656 0.00053027957 -197.84905 0 2198300 -197.84905 -197.84905 4.392164e-06 -2.8251172e-06 4.416462e-07 1.5559963e-05 -197.84905 0 2198400 -197.84905 -197.84905 -1.348614e-09 -1.9412117e-09 2.7968551e-10 -2.3843158e-09 -197.84905 0 2198500 -197.84905 -197.84905 -1.8653464e-10 -4.9137073e-10 -6.3046152e-11 -5.1870306e-12 -197.84905 0 2198528 -197.84905 -197.84905 -2.7723305e-10 2.4225119e-10 -2.1628532e-10 -8.5766503e-10 -197.84905 0 Loop time of 33.9755 on 1 procs for 1691 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.849031005 -197.849048774 -197.849048774 Force two-norm initial, final = 0.0512183 3.91658e-12 Force max component initial, final = 0.0392127 3.49859e-12 Final line search alpha, max atom move = 1 3.49859e-12 Iterations, force evaluations = 1691 3380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.92 | 31.92 | 31.92 | 0.0 | 93.95 Neigh | 0.13801 | 0.13801 | 0.13801 | 0.0 | 0.41 Comm | 0.39986 | 0.39986 | 0.39986 | 0.0 | 1.18 Output | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.00 Modify | 0.0036974 | 0.0036974 | 0.0036974 | 0.0 | 0.01 Other | | 1.513 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2198528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2198528 -197.86434 -197.86434 -5.2767486 16.59979 -3.8828053 -28.547231 -197.86434 0 2198600 -197.86446 -197.86446 1.9154771 2.5240665 1.2162341 2.0061306 -197.86446 0 2198700 -197.86446 -197.86446 0.62042725 1.3065412 0.065596059 0.48914449 -197.86446 0 2198800 -197.86446 -197.86446 -0.019530623 -0.10683007 -0.090567985 0.13880619 -197.86446 0 2198900 -197.86446 -197.86446 0.0033575043 0.010605259 0.042130053 -0.042662798 -197.86446 0 2199000 -197.86446 -197.86446 0.0633061 0.098615524 0.10712129 -0.015818517 -197.86446 0 2199100 -197.86446 -197.86446 0.067390085 0.1088371 0.12293062 -0.029597463 -197.86446 0 2199200 -197.86446 -197.86446 0.043349313 0.091118031 0.069690295 -0.030760387 -197.86446 0 2199300 -197.86446 -197.86446 0.066535142 0.035493514 0.041098582 0.12301333 -197.86446 0 2199400 -197.86446 -197.86446 0.06144699 0.039130479 0.043754894 0.1014556 -197.86446 0 2199500 -197.86446 -197.86446 0.014735531 0.0054164606 0.0072835517 0.031506581 -197.86446 0 2199600 -197.86446 -197.86446 0.00066872374 0.0014851852 -0.0008186814 0.0013396674 -197.86446 0 2199700 -197.86446 -197.86446 0.00065083254 -0.00050718638 0.00033191999 0.002127764 -197.86446 0 2199800 -197.86446 -197.86446 0.00096440376 0.0014363663 0.00051880644 0.00093803857 -197.86446 0 2199877 -197.86446 -197.86446 -0.00012134002 -0.00014937961 -0.00027204279 5.7402327e-05 -197.86446 0 Loop time of 25.8216 on 1 procs for 1349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.864337861 -197.864461122 -197.864461122 Force two-norm initial, final = 0.137513 1.48924e-06 Force max component initial, final = 0.116445 1.10965e-06 Final line search alpha, max atom move = 1 1.10965e-06 Iterations, force evaluations = 1349 2697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.205 | 24.205 | 24.205 | 0.0 | 93.74 Neigh | 0.25819 | 0.25819 | 0.25819 | 0.0 | 1.00 Comm | 0.34488 | 0.34488 | 0.34488 | 0.0 | 1.34 Output | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.00 Modify | 0.015094 | 0.015094 | 0.015094 | 0.0 | 0.06 Other | | 0.9975 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 2199877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2199877 -197.88904 -197.88904 -7.9111398 30.4341 -7.4721524 -46.695367 -197.88904 0 2199900 -197.8893 -197.8893 1.4521468 -0.13305219 4.9297344 -0.44024176 -197.8893 0 2200000 -197.88935 -197.88935 -1.0260979 -1.3083199 -0.95896043 -0.81101328 -197.88935 0 2200100 -197.88936 -197.88936 -0.16999409 0.0080002218 -0.10486574 -0.41311675 -197.88936 0 2200200 -197.88936 -197.88936 -0.10602071 0.0097576851 -0.15405981 -0.17376001 -197.88936 0 2200300 -197.88936 -197.88936 0.11037425 0.19909274 0.16540831 -0.033378301 -197.88936 0 2200400 -197.88936 -197.88936 0.071746117 0.12956868 0.13334278 -0.047673108 -197.88936 0 2200500 -197.88936 -197.88936 0.041357209 0.079516202 0.07887473 -0.034319305 -197.88936 0 2200600 -197.88936 -197.88936 -0.040029408 0.071791872 -0.05717439 -0.13470571 -197.88936 0 2200700 -197.88936 -197.88936 0.085577704 0.042605465 0.052423323 0.16170432 -197.88936 0 2200800 -197.88936 -197.88936 0.041518589 0.025044778 0.044531752 0.054979237 -197.88936 0 2200900 -197.88936 -197.88936 0.0019937139 -0.001738045 -0.015656459 0.023375646 -197.88936 0 2201000 -197.88936 -197.88936 -0.0019936831 -0.0012661974 -0.0026209443 -0.0020939076 -197.88936 0 2201100 -197.88936 -197.88936 -0.00014385426 4.6374165e-05 -6.9737024e-05 -0.00040819993 -197.88936 0 2201200 -197.88936 -197.88936 -6.9410135e-07 -1.3418677e-06 -5.8106376e-07 -1.5937261e-07 -197.88936 0 2201300 -197.88936 -197.88936 1.0091139e-09 2.7627618e-08 2.7915704e-08 -5.251598e-08 -197.88936 0 2201400 -197.88936 -197.88936 -3.5477278e-11 -2.9529699e-08 1.5353273e-08 1.4069995e-08 -197.88936 0 2201474 -197.88936 -197.88936 1.0337404e-09 1.7104034e-09 1.5261107e-09 -1.3529291e-10 -197.88936 0 Loop time of 25.0976 on 1 procs for 1597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.889040984 -197.889359618 -197.889359618 Force two-norm initial, final = 0.232205 1.03924e-11 Force max component initial, final = 0.190462 6.97481e-12 Final line search alpha, max atom move = 1 6.97481e-12 Iterations, force evaluations = 1597 3193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.23 | 23.23 | 23.23 | 0.0 | 92.56 Neigh | 0.54149 | 0.54149 | 0.54149 | 0.0 | 2.16 Comm | 0.34785 | 0.34785 | 0.34785 | 0.0 | 1.39 Output | 0.00075364 | 0.00075364 | 0.00075364 | 0.0 | 0.00 Modify | 0.0032771 | 0.0032771 | 0.0032771 | 0.0 | 0.01 Other | | 0.974 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 140 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 : 2201474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2201474 -197.92208 -197.92208 -11.906642 39.798944 -12.774182 -62.744687 -197.92208 0 2201500 -197.9226 -197.9226 -5.6923457 -2.4378578 -6.9222817 -7.7168974 -197.9226 0 2201600 -197.92265 -197.92265 -0.17878632 -0.12364334 -0.17076788 -0.24194774 -197.92265 0 2201700 -197.92266 -197.92266 -0.042786217 -0.0031886525 -0.14408224 0.018912235 -197.92266 0 2201800 -197.92266 -197.92266 0.016567934 0.18892598 -0.048708373 -0.090513808 -197.92266 0 2201900 -197.92266 -197.92266 -0.044025519 -0.080983586 -0.067520341 0.016427371 -197.92266 0 2202000 -197.92266 -197.92266 0.0053833356 -0.002121328 -0.0016390925 0.019910427 -197.92266 0 2202100 -197.92266 -197.92266 -0.00094270382 -0.010605574 -0.011965888 0.01974335 -197.92266 0 2202200 -197.92266 -197.92266 0.00065765757 0.001062303 0.00071943419 0.00019123552 -197.92266 0 2202291 -197.92266 -197.92266 2.0975649e-06 -4.9436388e-05 2.9105516e-06 5.2818531e-05 -197.92266 0 Loop time of 13.1495 on 1 procs for 817 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.922082026 -197.92265953 -197.92265953 Force two-norm initial, final = 0.31123 2.29835e-06 Force max component initial, final = 0.255902 4.94566e-07 Final line search alpha, max atom move = 0.5 2.47283e-07 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.909 | 11.909 | 11.909 | 0.0 | 90.57 Neigh | 0.63589 | 0.63589 | 0.63589 | 0.0 | 4.84 Comm | 0.12964 | 0.12964 | 0.12964 | 0.0 | 0.99 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.0017328 | 0.0017328 | 0.0017328 | 0.0 | 0.01 Other | | 0.4724 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 128 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 : 2202291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2202291 -197.96181 -197.96181 -13.2155 48.376085 -14.529536 -73.493048 -197.96181 0 2202300 -197.96237 -197.96237 -9.0018306 -3.3937643 1.9092527 -25.52098 -197.96237 0 2202400 -197.96261 -197.96261 3.4816785 5.2125211 0.7741206 4.4583937 -197.96261 0 2202500 -197.96264 -197.96264 0.17226818 0.5919299 0.52110829 -0.59623365 -197.96264 0 2202600 -197.96264 -197.96264 -0.97673078 -1.1123215 -0.11738892 -1.7004819 -197.96264 0 2202700 -197.96264 -197.96264 -0.061462525 0.0054219303 0.035352272 -0.22516178 -197.96264 0 2202800 -197.96264 -197.96264 -0.15171824 -0.04902704 -0.073028136 -0.33309953 -197.96264 0 2202900 -197.96264 -197.96264 -0.095139375 -0.049534734 -0.059898069 -0.17598532 -197.96264 0 2203000 -197.96264 -197.96264 -0.078589915 0.063933499 0.047936089 -0.34763933 -197.96264 0 2203100 -197.96264 -197.96264 -0.028008381 -0.065354182 -0.038824134 0.020153173 -197.96264 0 2203200 -197.96264 -197.96264 0.015109786 0.008245545 0.016362335 0.020721478 -197.96264 0 2203300 -197.96264 -197.96264 -0.0027440852 -0.0012428275 -0.0028965568 -0.0040928712 -197.96264 0 2203400 -197.96264 -197.96264 0.0013371173 -0.0034907523 0.0021954654 0.0053066389 -197.96264 0 2203500 -197.96264 -197.96264 -4.7349694e-05 -3.1808229e-05 -0.00054440973 0.00043416887 -197.96264 0 2203600 -197.96264 -197.96264 -4.9530328e-06 1.580111e-05 -5.1027726e-05 2.0367517e-05 -197.96264 0 2203700 -197.96264 -197.96264 -7.509147e-06 -4.3104601e-06 -7.3650628e-06 -1.0851918e-05 -197.96264 0 2203714 -197.96264 -197.96264 -7.1871226e-08 5.1666494e-07 1.6329884e-07 -8.9557745e-07 -197.96264 0 Loop time of 22.7227 on 1 procs for 1423 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 = -197.961811325 -197.962643665 -197.962643665 Force two-norm initial, final = 0.368178 4.53419e-08 Force max component initial, final = 0.299703 9.34453e-09 Final line search alpha, max atom move = 0.5 4.67227e-09 Iterations, force evaluations = 1423 2845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.552 | 20.552 | 20.552 | 0.0 | 90.44 Neigh | 0.83662 | 0.83662 | 0.83662 | 0.0 | 3.68 Comm | 0.26282 | 0.26282 | 0.26282 | 0.0 | 1.16 Output | 0.0088184 | 0.0088184 | 0.0088184 | 0.0 | 0.04 Modify | 0.00299 | 0.00299 | 0.00299 | 0.0 | 0.01 Other | | 1.06 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 200 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 : 2203714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2203714 -198.00614 -198.00614 -15.847166 52.589876 -17.281832 -82.849542 -198.00614 0 2203800 -198.00713 -198.00713 -5.6601063 -7.4982875 -5.0807855 -4.401246 -198.00713 0 2203900 -198.00717 -198.00717 -0.91238871 -0.98528567 -0.91267143 -0.83920903 -198.00717 0 2204000 -198.00718 -198.00718 0.13228233 -0.25910337 -0.51468921 1.1706396 -198.00718 0 2204100 -198.00718 -198.00718 -0.02495219 0.0032428004 -0.0012320019 -0.076867368 -198.00718 0 2204200 -198.00718 -198.00718 -0.12388263 -0.041551835 -0.07032865 -0.2597674 -198.00718 0 2204300 -198.00718 -198.00718 -0.088493901 -0.053508014 -0.047505749 -0.16446794 -198.00718 0 2204400 -198.00718 -198.00718 -0.014488335 -0.027301343 -0.062653165 0.046489501 -198.00718 0 2204500 -198.00718 -198.00718 -0.0053141586 -0.01419204 -0.013618435 0.011867999 -198.00718 0 2204600 -198.00718 -198.00718 0.030848262 -0.072851029 0.010769153 0.15462666 -198.00718 0 2204700 -198.00718 -198.00718 -0.021053464 -0.025347246 -0.022387605 -0.015425541 -198.00718 0 2204770 -198.00718 -198.00718 0.0029260502 0.0035289081 0.0063184128 -0.0010691702 -198.00718 0 Loop time of 17.0344 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.00613534 -198.007178592 -198.007178592 Force two-norm initial, final = 0.41127 3.05447e-05 Force max component initial, final = 0.337813 2.57625e-05 Final line search alpha, max atom move = 1 2.57625e-05 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.327 | 15.327 | 15.327 | 0.0 | 89.98 Neigh | 0.8215 | 0.8215 | 0.8215 | 0.0 | 4.82 Comm | 0.21846 | 0.21846 | 0.21846 | 0.0 | 1.28 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.00214 | 0.00214 | 0.00214 | 0.0 | 0.01 Other | | 0.6644 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 190 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2204770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2204770 -198.05234 -198.05234 -15.049036 56.122403 -18.356045 -82.913465 -198.05234 0 2204800 -198.05324 -198.05324 -2.1730313 5.0307428 -6.3455445 -5.2042923 -198.05324 0 2204900 -198.05345 -198.05345 -0.490818 -1.1036935 -0.017434201 -0.35132625 -198.05345 0 2205000 -198.05347 -198.05347 0.23080637 -0.30773718 0.23882607 0.76133022 -198.05347 0 2205100 -198.05347 -198.05347 0.038260171 -0.018158016 0.008751339 0.12418719 -198.05347 0 2205200 -198.05347 -198.05347 -0.095180195 -0.049594126 -0.041555034 -0.19439142 -198.05347 0 2205300 -198.05347 -198.05347 -0.19720312 -0.093053805 -0.11339742 -0.38515815 -198.05347 0 2205400 -198.05347 -198.05347 -0.097885003 -0.059404486 -0.062375039 -0.17187548 -198.05347 0 2205500 -198.05347 -198.05347 0.30113607 0.26837598 0.038598004 0.59643423 -198.05347 0 2205600 -198.05347 -198.05347 0.0094637431 0.011275926 0.0054163222 0.011698981 -198.05347 0 2205700 -198.05347 -198.05347 -0.0031174107 -0.010480933 0.0067619706 -0.0056332701 -198.05347 0 2205759 -198.05347 -198.05347 -0.0055611224 -0.00042905826 -0.0099286973 -0.0063256118 -198.05347 0 Loop time of 16.0532 on 1 procs for 989 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.052342401 -198.053471589 -198.053471589 Force two-norm initial, final = 0.420225 4.90324e-05 Force max component initial, final = 0.33802 4.04771e-05 Final line search alpha, max atom move = 1 4.04771e-05 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.25 | 14.25 | 14.25 | 0.0 | 88.77 Neigh | 0.76531 | 0.76531 | 0.76531 | 0.0 | 4.77 Comm | 0.22154 | 0.22154 | 0.22154 | 0.0 | 1.38 Output | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.00 Modify | 0.055121 | 0.055121 | 0.055121 | 0.0 | 0.34 Other | | 0.7604 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 184 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 : 2205759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2205759 -198.09703 -198.09703 -13.405332 55.769663 -18.472738 -77.51292 -198.09703 0 2205800 -198.09797 -198.09797 -3.1637364 -2.6739551 -7.5067122 0.68945804 -198.09797 0 2205900 -198.09805 -198.09805 -1.1424738 -2.01335 -2.3440135 0.92994206 -198.09805 0 2206000 -198.09807 -198.09807 0.16765297 0.19481902 0.13323747 0.1749024 -198.09807 0 2206100 -198.09807 -198.09807 -0.1269892 -0.038377077 0.12781586 -0.47040639 -198.09807 0 2206200 -198.09807 -198.09807 -0.13921794 -0.27702457 -0.24702411 0.10639486 -198.09807 0 2206300 -198.09807 -198.09807 -0.1098016 -0.21913884 -0.23104884 0.12078287 -198.09807 0 2206400 -198.09807 -198.09807 0.18581464 0.11211213 0.10331023 0.34202156 -198.09807 0 2206500 -198.09807 -198.09807 0.091512725 0.084842389 0.077631769 0.11206402 -198.09807 0 2206600 -198.09807 -198.09807 0.043094113 0.029286692 0.0662532 0.033742447 -198.09807 0 2206700 -198.09807 -198.09807 -0.0042164335 0.083246772 -0.05236533 -0.043530742 -198.09807 0 2206800 -198.09807 -198.09807 0.00099470764 0.00087747118 0.0025760093 -0.00046935758 -198.09807 0 2206809 -198.09807 -198.09807 -0.00049963815 -9.1787481e-05 -0.0010682344 -0.00033889256 -198.09807 0 Loop time of 16.8867 on 1 procs for 1050 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.09703136 -198.098067019 -198.098067019 Force two-norm initial, final = 0.401506 7.22893e-06 Force max component initial, final = 0.315954 4.35442e-06 Final line search alpha, max atom move = 1 4.35442e-06 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.15 | 15.15 | 15.15 | 0.0 | 89.71 Neigh | 0.88183 | 0.88183 | 0.88183 | 0.0 | 5.22 Comm | 0.18558 | 0.18558 | 0.18558 | 0.0 | 1.10 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0021868 | 0.0021868 | 0.0021868 | 0.0 | 0.01 Other | | 0.6668 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 182 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2206809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2206809 -198.13634 -198.13634 -12.318689 50.958889 -17.767659 -70.147298 -198.13634 0 2206900 -198.13714 -198.13714 -1.8241238 1.4971645 -4.2082959 -2.7612399 -198.13714 0 2207000 -198.13716 -198.13716 1.3898157 1.4270306 1.6113364 1.1310799 -198.13716 0 2207100 -198.13716 -198.13716 0.17125934 0.2818925 0.28026268 -0.048377161 -198.13716 0 2207200 -198.13716 -198.13716 -0.1001753 0.12646997 0.12220169 -0.54919756 -198.13716 0 2207300 -198.13716 -198.13716 -0.080665089 -0.052824763 -0.053487711 -0.13568279 -198.13716 0 2207400 -198.13716 -198.13716 -0.12846965 -0.068794598 -0.070114676 -0.24649968 -198.13716 0 2207500 -198.13716 -198.13716 -0.081483537 -0.051863738 -0.052562918 -0.14002395 -198.13716 0 2207600 -198.13716 -198.13716 0.032280411 0.030859197 0.030847597 0.035134439 -198.13716 0 2207700 -198.13716 -198.13716 -0.01100093 -0.0076813721 -0.013553588 -0.011767831 -198.13716 0 2207765 -198.13716 -198.13716 -0.00056593078 0.0050892134 -0.0023098166 -0.0044771891 -198.13716 0 Loop time of 15.1241 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.136338063 -198.137160616 -198.137160616 Force two-norm initial, final = 0.365004 3.2246e-05 Force max component initial, final = 0.285893 2.07326e-05 Final line search alpha, max atom move = 1 2.07326e-05 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.125 | 14.125 | 14.125 | 0.0 | 93.39 Neigh | 0.35517 | 0.35517 | 0.35517 | 0.0 | 2.35 Comm | 0.1957 | 0.1957 | 0.1957 | 0.0 | 1.29 Output | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.00 Modify | 0.0020156 | 0.0020156 | 0.0020156 | 0.0 | 0.01 Other | | 0.4462 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 112 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2207765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2207765 -198.16634 -198.16634 -9.7492911 41.300516 -16.674893 -53.873496 -198.16634 0 2207800 -198.16679 -198.16679 -0.47569249 0.18797088 -1.8735997 0.2585514 -198.16679 0 2207900 -198.16683 -198.16683 -0.95922306 0.12693718 -0.540839 -2.4637674 -198.16683 0 2208000 -198.16684 -198.16684 -0.68042728 -0.11627437 -0.7404045 -1.184603 -198.16684 0 2208100 -198.16684 -198.16684 -0.20741442 -0.065174719 -0.073252531 -0.48381601 -198.16684 0 2208200 -198.16684 -198.16684 0.1621986 0.072152215 0.044591755 0.36985183 -198.16684 0 2208300 -198.16684 -198.16684 0.18974553 0.070540569 0.092057705 0.40663831 -198.16684 0 2208400 -198.16684 -198.16684 0.16113122 0.085814025 0.070278485 0.32730114 -198.16684 0 2208500 -198.16684 -198.16684 0.083976617 0.049768518 0.048881071 0.15328026 -198.16684 0 2208600 -198.16684 -198.16684 0.12737943 0.065759233 0.067723827 0.24865523 -198.16684 0 2208700 -198.16684 -198.16684 0.10863762 0.068559874 0.06712915 0.19022384 -198.16684 0 2208800 -198.16684 -198.16684 0.084397488 0.055217559 0.056600337 0.14137457 -198.16684 0 2208900 -198.16684 -198.16684 -0.049898649 -0.049992493 -0.050603228 -0.049100228 -198.16684 0 2209000 -198.16684 -198.16684 -0.0013863888 -0.00035191871 0.00051226195 -0.0043195096 -198.16684 0 2209100 -198.16684 -198.16684 0.0073530309 0.028077387 -0.011513644 0.0054953499 -198.16684 0 2209148 -198.16684 -198.16684 -6.643864e-06 1.2426471e-05 -1.6713807e-05 -1.5644255e-05 -198.16684 0 Loop time of 22.0696 on 1 procs for 1383 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.166341736 -198.166840315 -198.166840315 Force two-norm initial, final = 0.288065 3.43865e-06 Force max component initial, final = 0.219541 7.11463e-07 Final line search alpha, max atom move = 0.5 3.55732e-07 Iterations, force evaluations = 1383 2765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.312 | 20.312 | 20.312 | 0.0 | 92.04 Neigh | 0.63271 | 0.63271 | 0.63271 | 0.0 | 2.87 Comm | 0.3359 | 0.3359 | 0.3359 | 0.0 | 1.52 Output | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.00 Modify | 0.0028856 | 0.0028856 | 0.0028856 | 0.0 | 0.01 Other | | 0.7854 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 178 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2209148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2209148 -198.18355 -198.18355 -4.6128335 28.749239 -13.890782 -28.696957 -198.18355 0 2209200 -198.18371 -198.18371 -0.70405573 -0.35206825 0.33919943 -2.0992984 -198.18371 0 2209300 -198.18373 -198.18373 -0.015982946 0.12007071 -0.17277231 0.0047527553 -198.18373 0 2209400 -198.18373 -198.18373 -0.00010577261 -0.0007269336 -0.0014865303 0.0018961461 -198.18373 0 2209500 -198.18373 -198.18373 0.0059898074 -0.0032732946 -0.0047540322 0.025996749 -198.18373 0 2209600 -198.18373 -198.18373 -1.7576405e-05 0.0012866483 -9.0987622e-05 -0.0012483899 -198.18373 0 2209700 -198.18373 -198.18373 -0.0093270259 -0.0068516434 -0.011853097 -0.0092763369 -198.18373 0 2209800 -198.18373 -198.18373 0.0014366077 0.0012429664 0.0018535833 0.0012132734 -198.18373 0 2209900 -198.18373 -198.18373 0.00068404522 -0.00031842065 0.00023987522 0.0021306811 -198.18373 0 2210000 -198.18373 -198.18373 0.0011317777 0.00028422063 -0.00030788617 0.0034189987 -198.18373 0 2210088 -198.18373 -198.18373 0.00024366782 -0.00032972043 0.00018916245 0.00087156144 -198.18373 0 Loop time of 14.7816 on 1 procs for 940 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.183554161 -198.183733404 -198.183733404 Force two-norm initial, final = 0.176716 5.20349e-06 Force max component initial, final = 0.117146 3.55178e-06 Final line search alpha, max atom move = 1 3.55178e-06 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.555 | 13.555 | 13.555 | 0.0 | 91.70 Neigh | 0.37568 | 0.37568 | 0.37568 | 0.0 | 2.54 Comm | 0.23963 | 0.23963 | 0.23963 | 0.0 | 1.62 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.00 Modify | 0.0019732 | 0.0019732 | 0.0019732 | 0.0 | 0.01 Other | | 0.6089 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 77 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2210088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2210088 -198.18552 -198.18552 1.2708499 14.225147 -9.6907038 -0.72189322 -198.18552 0 2210100 -198.18553 -198.18553 1.7738554 4.6466127 0.63917967 0.035773923 -198.18553 0 2210200 -198.18553 -198.18553 -0.31280894 -0.19273911 -0.074378168 -0.67130956 -198.18553 0 2210300 -198.18553 -198.18553 -0.089205496 -0.061369428 -0.07193088 -0.13431618 -198.18553 0 2210400 -198.18553 -198.18553 0.055769311 0.062167245 0.038276783 0.066863905 -198.18553 0 2210500 -198.18553 -198.18553 -0.026081083 -0.012142323 -0.0059233058 -0.06017762 -198.18553 0 2210600 -198.18553 -198.18553 -0.011849766 -0.020960841 -0.011598998 -0.0029894603 -198.18553 0 2210700 -198.18553 -198.18553 -0.00065424325 0.0004603111 0.00017970501 -0.0026027458 -198.18553 0 2210800 -198.18553 -198.18553 -0.00027906421 -0.0038667417 -0.0034312507 0.0064607997 -198.18553 0 2210900 -198.18553 -198.18553 -1.3558554e-05 -7.7185651e-06 -4.0533586e-06 -2.890374e-05 -198.18553 0 2210907 -198.18553 -198.18553 -1.0167133e-07 -2.5346631e-08 -8.4002876e-07 5.603614e-07 -198.18553 0 Loop time of 12.507 on 1 procs for 819 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 = -198.185515841 -198.185529064 -198.185529064 Force two-norm initial, final = 0.0705239 2.57712e-08 Force max component initial, final = 0.0579655 5.28251e-09 Final line search alpha, max atom move = 0.5 2.64125e-09 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.672 | 11.672 | 11.672 | 0.0 | 93.32 Neigh | 0.059267 | 0.059267 | 0.059267 | 0.0 | 0.47 Comm | 0.15975 | 0.15975 | 0.15975 | 0.0 | 1.28 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.0097919 | 0.0097919 | 0.0097919 | 0.0 | 0.08 Other | | 0.6061 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2210907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2210907 -198.17142 -198.17142 3.881314 -4.4170856 -7.0678262 23.128854 -198.17142 0 2211000 -198.17152 -198.17152 -0.37801981 -0.13517341 0.0059318382 -1.0048179 -198.17152 0 2211100 -198.17152 -198.17152 -0.066442346 -0.11770651 -0.088345837 0.006725305 -198.17152 0 2211200 -198.17152 -198.17152 0.020265399 -0.012497826 0.009223741 0.064070282 -198.17152 0 2211300 -198.17152 -198.17152 -0.0050919734 0.030249884 -0.025449705 -0.020076099 -198.17152 0 2211400 -198.17152 -198.17152 -0.012557195 -0.0041792878 -0.011933255 -0.021559043 -198.17152 0 2211500 -198.17152 -198.17152 -5.6956535e-05 -0.00017274179 0.00031592827 -0.00031405608 -198.17152 0 2211600 -198.17152 -198.17152 0.0012133563 0.0023155208 0.0013072602 1.7287718e-05 -198.17152 0 2211652 -198.17152 -198.17152 -2.0767056e-08 2.8938014e-09 -4.1806559e-08 -2.3388411e-08 -198.17152 0 Loop time of 11.7213 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.171416011 -198.171521629 -198.171521629 Force two-norm initial, final = 0.102384 1.52306e-08 Force max component initial, final = 0.0942478 3.88298e-09 Final line search alpha, max atom move = 0.5 1.94149e-09 Iterations, force evaluations = 745 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.776 | 10.776 | 10.776 | 0.0 | 91.93 Neigh | 0.24988 | 0.24988 | 0.24988 | 0.0 | 2.13 Comm | 0.1849 | 0.1849 | 0.1849 | 0.0 | 1.58 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0137 | 0.0137 | 0.0137 | 0.0 | 0.12 Other | | 0.4966 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 2211652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2211652 -198.14224 -198.14224 10.110135 -20.377317 -2.4510806 53.158801 -198.14224 0 2211700 -198.14266 -198.14266 -4.412843 -2.7367303 -5.5801738 -4.9216249 -198.14266 0 2211800 -198.14269 -198.14269 0.17512016 0.018491702 0.28297755 0.22389121 -198.14269 0 2211900 -198.14269 -198.14269 0.64741858 0.23685705 0.27902652 1.4263722 -198.14269 0 2212000 -198.14269 -198.14269 0.23805162 0.1296045 0.12454498 0.46000537 -198.14269 0 2212100 -198.14269 -198.14269 0.18773524 0.13126672 0.10612127 0.32581772 -198.14269 0 2212200 -198.14269 -198.14269 4.9567278e-05 -0.0001462802 0.00086315557 -0.00056817353 -198.14269 0 2212300 -198.14269 -198.14269 -0.056629291 -0.042131449 -0.05323251 -0.074523916 -198.14269 0 2212400 -198.14269 -198.14269 0.00029505059 -0.00011346303 6.6955311e-05 0.00093165947 -198.14269 0 2212500 -198.14269 -198.14269 4.7471257e-08 -2.1228821e-07 2.9374827e-07 6.0953705e-08 -198.14269 0 2212502 -198.14269 -198.14269 4.5957349e-06 1.1639071e-05 9.2081938e-06 -7.0600603e-06 -198.14269 0 Loop time of 13.3828 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.142237423 -198.142687768 -198.142687768 Force two-norm initial, final = 0.236102 6.75989e-08 Force max component initial, final = 0.216624 4.74407e-08 Final line search alpha, max atom move = 1 4.74407e-08 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.133 | 12.133 | 12.133 | 0.0 | 90.66 Neigh | 0.44656 | 0.44656 | 0.44656 | 0.0 | 3.34 Comm | 0.24298 | 0.24298 | 0.24298 | 0.0 | 1.82 Output | 0.012758 | 0.012758 | 0.012758 | 0.0 | 0.10 Modify | 0.0099614 | 0.0099614 | 0.0099614 | 0.0 | 0.07 Other | | 0.5376 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 90 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 : 2212502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2212502 -198.10071 -198.10071 13.526829 -35.566982 0.54374194 75.603726 -198.10071 0 2212600 -198.1016 -198.1016 -2.7835522 -1.5520913 -4.3941243 -2.4044409 -198.1016 0 2212700 -198.10162 -198.10162 -0.40573783 0.12690663 -1.3653284 0.021208331 -198.10162 0 2212800 -198.10163 -198.10163 0.70194661 0.33942419 0.73746707 1.0289486 -198.10163 0 2212900 -198.10163 -198.10163 -0.15907903 -0.28056064 -0.26245469 0.065778239 -198.10163 0 2213000 -198.10163 -198.10163 -0.17619491 -0.31494214 -0.32971468 0.11607208 -198.10163 0 2213100 -198.10163 -198.10163 -0.16830112 -0.32544299 -0.31341256 0.13395219 -198.10163 0 2213200 -198.10163 -198.10163 -0.12927628 -0.25272547 -0.26229735 0.12719399 -198.10163 0 2213300 -198.10163 -198.10163 -0.093800835 -0.042166987 -0.044706243 -0.19452928 -198.10163 0 2213400 -198.10163 -198.10163 -0.1229876 -0.059555484 -0.057185204 -0.25222212 -198.10163 0 2213500 -198.10163 -198.10163 -0.085210517 -0.045300738 -0.046624078 -0.16370673 -198.10163 0 2213600 -198.10163 -198.10163 0.090747647 0.16251152 0.1629489 -0.053217483 -198.10163 0 2213700 -198.10163 -198.10163 0.02401075 0.043361396 0.043187722 -0.014516868 -198.10163 0 2213800 -198.10163 -198.10163 0.021358804 0.020948987 0.021042266 0.022085159 -198.10163 0 2213889 -198.10163 -198.10163 -0.0026056818 -0.0060369569 -0.0060569366 0.0042768483 -198.10163 0 Loop time of 21.9213 on 1 procs for 1387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.100714722 -198.101634749 -198.101634749 Force two-norm initial, final = 0.345929 3.97014e-05 Force max component initial, final = 0.308116 2.46837e-05 Final line search alpha, max atom move = 1 2.46837e-05 Iterations, force evaluations = 1387 2774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.062 | 20.062 | 20.062 | 0.0 | 91.52 Neigh | 0.62637 | 0.62637 | 0.62637 | 0.0 | 2.86 Comm | 0.41995 | 0.41995 | 0.41995 | 0.0 | 1.92 Output | 0.00056219 | 0.00056219 | 0.00056219 | 0.0 | 0.00 Modify | 0.0029187 | 0.0029187 | 0.0029187 | 0.0 | 0.01 Other | | 0.8099 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 158 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 : 2213889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2213889 -198.0506 -198.0506 14.795927 -48.688382 3.5470008 89.529163 -198.0506 0 2213900 -198.05159 -198.05159 8.0461761 -2.6645726 12.929133 13.873968 -198.05159 0 2214000 -198.0519 -198.0519 -0.13979527 -2.6572475 1.8076461 0.43021558 -198.0519 0 2214100 -198.05191 -198.05191 -0.55476048 -0.15469172 -0.59931587 -0.91027385 -198.05191 0 2214200 -198.05192 -198.05192 0.14253849 0.15356299 0.21116648 0.062886008 -198.05192 0 2214300 -198.05192 -198.05192 0.16618441 0.075803239 0.063582596 0.35916739 -198.05192 0 2214400 -198.05192 -198.05192 0.17694001 0.07204441 0.084836101 0.37393951 -198.05192 0 2214500 -198.05192 -198.05192 0.16657134 0.10124185 0.09568345 0.30278872 -198.05192 0 2214600 -198.05192 -198.05192 -0.19019541 -0.27134402 -0.12331174 -0.17593048 -198.05192 0 2214700 -198.05192 -198.05192 0.0011290869 0.0048726406 0.005141978 -0.0066273579 -198.05192 0 2214800 -198.05192 -198.05192 0.027386104 0.030864241 0.029693616 0.021600454 -198.05192 0 2214900 -198.05192 -198.05192 -0.0029828265 -0.0031100627 0.00044046335 -0.0062788802 -198.05192 0 2214948 -198.05192 -198.05192 0.0065726521 0.0023892468 0.0061829876 0.011145722 -198.05192 0 Loop time of 16.8468 on 1 procs for 1059 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.050598528 -198.051916351 -198.051916351 Force two-norm initial, final = 0.422149 5.63652e-05 Force max component initial, final = 0.364888 4.54167e-05 Final line search alpha, max atom move = 1 4.54167e-05 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.251 | 15.251 | 15.251 | 0.0 | 90.53 Neigh | 0.65697 | 0.65697 | 0.65697 | 0.0 | 3.90 Comm | 0.32035 | 0.32035 | 0.32035 | 0.0 | 1.90 Output | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.00 Modify | 0.0022478 | 0.0022478 | 0.0022478 | 0.0 | 0.01 Other | | 0.6159 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2214948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2214948 -197.99597 -197.99597 19.285907 -52.722494 6.6712528 103.90896 -197.99597 0 2215000 -197.99748 -197.99748 0.4229888 1.2255852 0.67443132 -0.63105009 -197.99748 0 2215100 -197.99756 -197.99756 0.99486754 0.35211302 1.9194527 0.71303688 -197.99756 0 2215200 -197.99756 -197.99756 -0.15885228 -0.28729091 -0.17157779 -0.017688146 -197.99756 0 2215300 -197.99756 -197.99756 0.011097221 0.00082120634 0.0032749735 0.029195483 -197.99756 0 2215400 -197.99756 -197.99756 0.16926164 0.050778372 0.10676432 0.35024223 -197.99756 0 2215500 -197.99756 -197.99756 0.1407529 0.088828915 0.066645772 0.26678402 -197.99756 0 2215600 -197.99756 -197.99756 0.11910472 0.063925688 0.078853164 0.21453532 -197.99756 0 2215700 -197.99756 -197.99756 -0.038751894 -0.020990684 -0.017132633 -0.078132364 -197.99756 0 2215800 -197.99756 -197.99756 0.0078136641 -0.0099708135 0.0079525463 0.025459259 -197.99756 0 2215900 -197.99756 -197.99756 -0.010980953 -0.031346367 -0.0046024078 0.0030059144 -197.99756 0 2216000 -197.99756 -197.99756 0.0065389544 0.0010973019 0.0011992181 0.017320343 -197.99756 0 2216100 -197.99756 -197.99756 9.4778417e-07 2.1295864e-05 2.2235463e-05 -4.0687975e-05 -197.99756 0 2216112 -197.99756 -197.99756 -2.0906522e-07 2.1633768e-06 2.4251274e-06 -5.2156998e-06 -197.99756 0 Loop time of 18.2833 on 1 procs for 1164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.995966828 -197.997564808 -197.997564808 Force two-norm initial, final = 0.482726 4.54578e-08 Force max component initial, final = 0.423558 2.12563e-08 Final line search alpha, max atom move = 0.5 1.06282e-08 Iterations, force evaluations = 1164 2327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.923 | 16.923 | 16.923 | 0.0 | 92.56 Neigh | 0.35183 | 0.35183 | 0.35183 | 0.0 | 1.92 Comm | 0.28543 | 0.28543 | 0.28543 | 0.0 | 1.56 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.014599 | 0.014599 | 0.014599 | 0.0 | 0.08 Other | | 0.7077 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 81 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2216112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2216112 -197.94067 -197.94067 19.198406 -56.697703 8.0675339 106.22539 -197.94067 0 2216200 -197.94224 -197.94224 -5.8365794 -3.4378066 -7.6302401 -6.4416916 -197.94224 0 2216300 -197.9423 -197.9423 -1.8556878 -1.1891478 -2.6494182 -1.7284973 -197.9423 0 2216400 -197.9423 -197.9423 1.0172856 0.96671823 0.99596134 1.0891772 -197.9423 0 2216500 -197.94231 -197.94231 0.96673348 0.4769131 0.57699357 1.8462938 -197.94231 0 2216600 -197.94231 -197.94231 0.1998052 0.083777373 0.098114408 0.41752383 -197.94231 0 2216700 -197.94231 -197.94231 0.10546734 0.054592067 0.049918136 0.21189181 -197.94231 0 2216800 -197.94231 -197.94231 0.11978817 0.056859761 0.070490043 0.23201469 -197.94231 0 2216900 -197.94231 -197.94231 -0.079711573 -0.028507286 -0.042373616 -0.16825382 -197.94231 0 2217000 -197.94231 -197.94231 -0.064592294 -0.034932073 -0.031683717 -0.12716109 -197.94231 0 2217100 -197.94231 -197.94231 -0.35314144 -0.34224773 -0.29785012 -0.41932647 -197.94231 0 2217200 -197.94231 -197.94231 0.076727453 0.039293291 0.011245616 0.17964345 -197.94231 0 2217300 -197.94231 -197.94231 -0.095646763 -0.37747758 -0.38563912 0.47617641 -197.94231 0 2217400 -197.94231 -197.94231 0.037018736 0.081921312 0.09255067 -0.063415773 -197.94231 0 2217500 -197.94231 -197.94231 -0.027473078 -0.013416947 -0.01621686 -0.052785428 -197.94231 0 2217600 -197.94231 -197.94231 -0.0072676241 -0.013327781 -0.012256149 0.0037810571 -197.94231 0 2217700 -197.94231 -197.94231 -0.0018503248 -0.0025792207 -0.0036347235 0.00066296974 -197.94231 0 2217800 -197.94231 -197.94231 0.0035492842 0.005265092 0.0051645939 0.00021816671 -197.94231 0 2217900 -197.94231 -197.94231 -0.0031919888 -0.0034592699 -0.0057833931 -0.00033330354 -197.94231 0 2217902 -197.94231 -197.94231 0.01235395 0.015507417 0.01517235 0.0063820844 -197.94231 0 Loop time of 28.4995 on 1 procs for 1790 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.940674021 -197.942307253 -197.942307253 Force two-norm initial, final = 0.499051 9.24046e-05 Force max component initial, final = 0.433081 6.32528e-05 Final line search alpha, max atom move = 1 6.32528e-05 Iterations, force evaluations = 1790 3580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.056 | 26.056 | 26.056 | 0.0 | 91.43 Neigh | 0.9276 | 0.9276 | 0.9276 | 0.0 | 3.25 Comm | 0.41829 | 0.41829 | 0.41829 | 0.0 | 1.47 Output | 0.0089965 | 0.0089965 | 0.0089965 | 0.0 | 0.03 Modify | 0.011955 | 0.011955 | 0.011955 | 0.0 | 0.04 Other | | 1.077 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 218 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2217902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2217902 -197.88795 -197.88795 17.490039 -56.472394 7.4698463 101.47266 -197.88795 0 2218000 -197.88939 -197.88939 0.32260418 4.0716502 1.1159753 -4.219813 -197.88939 0 2218100 -197.88942 -197.88942 -0.75373137 -0.94822876 -0.77674794 -0.53621741 -197.88942 0 2218200 -197.88943 -197.88943 0.019249724 0.075038041 0.035837993 -0.053126863 -197.88943 0 2218300 -197.88943 -197.88943 -0.045657838 0.032214203 -0.010673576 -0.15851414 -197.88943 0 2218400 -197.88943 -197.88943 -0.12230037 -0.047944404 -0.046293418 -0.27266329 -197.88943 0 2218500 -197.88943 -197.88943 0.14419565 0.030242483 -0.0069134088 0.40925788 -197.88943 0 2218600 -197.88943 -197.88943 -0.09329278 -0.07726728 -0.020480054 -0.18213101 -197.88943 0 2218700 -197.88943 -197.88943 -0.074730731 -0.045576492 -0.0088088124 -0.16980689 -197.88943 0 2218800 -197.88943 -197.88943 -0.18320243 0.16537749 -0.12200173 -0.59298304 -197.88943 0 2218900 -197.88943 -197.88943 0.081889211 0.020621146 0.031603603 0.19344288 -197.88943 0 2219000 -197.88943 -197.88943 0.080440641 0.020537993 0.031048395 0.18973553 -197.88943 0 2219100 -197.88943 -197.88943 0.089155567 0.0366165 0.039384368 0.19146583 -197.88943 0 2219200 -197.88943 -197.88943 0.079132969 0.035963112 0.038107608 0.16332819 -197.88943 0 2219300 -197.88943 -197.88943 0.066326979 0.03048798 0.035522995 0.13296996 -197.88943 0 2219400 -197.88943 -197.88943 -0.070316158 -0.035691316 -0.03829247 -0.13696469 -197.88943 0 2219500 -197.88943 -197.88943 -0.05091072 -0.033775233 -0.035397567 -0.083559358 -197.88943 0 2219600 -197.88943 -197.88943 -0.044991713 -0.03328636 -0.03441411 -0.06727467 -197.88943 0 2219700 -197.88943 -197.88943 -0.0098936984 -0.0064853238 -0.0067882765 -0.016407495 -197.88943 0 2219800 -197.88943 -197.88943 0.0084541838 -0.026081644 -0.0050591274 0.056503323 -197.88943 0 2219900 -197.88943 -197.88943 0.033144413 0.077186557 0.070977663 -0.04873098 -197.88943 0 2220000 -197.88943 -197.88943 0.01293993 0.041976079 0.038594104 -0.041750394 -197.88943 0 2220100 -197.88943 -197.88943 0.0018753932 -0.0018487265 0.00036846155 0.0071064446 -197.88943 0 2220200 -197.88943 -197.88943 -0.0048481632 -0.0058611293 -0.021901673 0.013218313 -197.88943 0 2220300 -197.88943 -197.88943 -0.0019590041 -0.0047622302 -0.0040367108 0.0029219285 -197.88943 0 2220400 -197.88943 -197.88943 1.2490339e-05 0.00059052398 -0.00030517464 -0.00024787833 -197.88943 0 2220500 -197.88943 -197.88943 -0.00086450143 0.0024447973 -0.0018064446 -0.003231857 -197.88943 0 2220529 -197.88943 -197.88943 0.004006616 0.0059983191 0.0057973142 0.00022421491 -197.88943 0 Loop time of 40.9788 on 1 procs for 2627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.887950098 -197.889426675 -197.889426675 Force two-norm initial, final = 0.481181 3.55976e-05 Force max component initial, final = 0.413766 2.44693e-05 Final line search alpha, max atom move = 1 2.44693e-05 Iterations, force evaluations = 2627 5252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.947 | 37.947 | 37.947 | 0.0 | 92.60 Neigh | 0.66089 | 0.66089 | 0.66089 | 0.0 | 1.61 Comm | 0.54045 | 0.54045 | 0.54045 | 0.0 | 1.32 Output | 0.013543 | 0.013543 | 0.013543 | 0.0 | 0.03 Modify | 0.025862 | 0.025862 | 0.025862 | 0.0 | 0.06 Other | | 1.791 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 161 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 : 2220529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2220529 -197.84052 -197.84052 15.00092 -53.053455 6.9694406 91.086776 -197.84052 0 2220600 -197.84165 -197.84165 -2.116275 -1.1081531 -3.7368887 -1.5037832 -197.84165 0 2220700 -197.84169 -197.84169 -0.90733334 -2.2930344 4.0131939 -4.4421595 -197.84169 0 2220800 -197.8417 -197.8417 0.30832911 0.48222995 0.13789116 0.30486622 -197.8417 0 2220900 -197.8417 -197.8417 0.13551597 0.104182 0.02002717 0.28233875 -197.8417 0 2221000 -197.8417 -197.8417 0.096738216 0.035513488 0.032180484 0.22252067 -197.8417 0 2221100 -197.8417 -197.8417 0.10000247 0.030896407 0.056941289 0.21216972 -197.8417 0 2221200 -197.8417 -197.8417 0.096264104 0.049475353 0.043465735 0.19585122 -197.8417 0 2221300 -197.8417 -197.8417 -0.090032984 -0.030044188 -0.037964391 -0.20209037 -197.8417 0 2221400 -197.8417 -197.8417 -0.077392757 -0.042951998 -0.045980194 -0.14324608 -197.8417 0 2221500 -197.8417 -197.8417 -0.053142667 -0.040192073 -0.04037373 -0.078862197 -197.8417 0 2221600 -197.8417 -197.8417 0.14702838 0.22342337 -0.3909279 0.60858966 -197.8417 0 2221700 -197.8417 -197.8417 0.017193908 0.048459763 0.023655263 -0.020533302 -197.8417 0 2221800 -197.8417 -197.8417 0.018441109 0.051022234 0.030499979 -0.026198887 -197.8417 0 2221900 -197.8417 -197.8417 0.013245899 0.036539014 0.030014647 -0.026815964 -197.8417 0 2222000 -197.8417 -197.8417 0.013621299 0.01765053 0.0065658876 0.016647481 -197.8417 0 2222100 -197.8417 -197.8417 0.0016085903 0.003168761 0.0035977261 -0.0019407163 -197.8417 0 2222148 -197.8417 -197.8417 5.4835926e-05 0.0016177374 0.00026554325 -0.0017187729 -197.8417 0 Loop time of 25.7394 on 1 procs for 1619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.840517155 -197.84170463 -197.84170463 Force two-norm initial, final = 0.436801 1.17772e-05 Force max component initial, final = 0.371468 7.00839e-06 Final line search alpha, max atom move = 1 7.00839e-06 Iterations, force evaluations = 1619 3237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.632 | 23.632 | 23.632 | 0.0 | 91.81 Neigh | 0.78519 | 0.78519 | 0.78519 | 0.0 | 3.05 Comm | 0.35105 | 0.35105 | 0.35105 | 0.0 | 1.36 Output | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.00 Modify | 0.0033989 | 0.0033989 | 0.0033989 | 0.0 | 0.01 Other | | 0.9673 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 200 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2222148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2222148 -197.80046 -197.80046 14.51518 -43.201307 7.0509046 79.695943 -197.80046 0 2222200 -197.8013 -197.8013 -3.3223036 -7.542005 0.5145822 -2.9394878 -197.8013 0 2222300 -197.80132 -197.80132 1.1883993 0.72355472 2.4214946 0.42014866 -197.80132 0 2222400 -197.80133 -197.80133 0.11164554 0.49567355 0.37612861 -0.53686553 -197.80133 0 2222500 -197.80133 -197.80133 0.087485391 0.20756768 0.10949427 -0.054605782 -197.80133 0 2222600 -197.80133 -197.80133 -0.19555325 -0.29069433 -0.29482379 -0.0011416385 -197.80133 0 2222700 -197.80133 -197.80133 -0.4455989 -0.32450634 -0.3388825 -0.67340786 -197.80133 0 2222800 -197.80133 -197.80133 -0.13648066 -0.092509313 -0.11076807 -0.20616459 -197.80133 0 2222900 -197.80133 -197.80133 -0.11931261 -0.14237493 -0.1085276 -0.10703529 -197.80133 0 2223000 -197.80133 -197.80133 -0.10850665 -0.05945397 -0.065320354 -0.20074563 -197.80133 0 2223100 -197.80133 -197.80133 -0.06725732 -0.047430485 -0.050283854 -0.10405762 -197.80133 0 2223200 -197.80133 -197.80133 -0.025761466 -0.011854449 -0.013822733 -0.051607217 -197.80133 0 2223269 -197.80133 -197.80133 0.0012920857 0.0052003366 0.002487997 -0.0038120767 -197.80133 0 Loop time of 17.6428 on 1 procs for 1121 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.800464641 -197.801329943 -197.801329943 Force two-norm initial, final = 0.375886 3.73348e-05 Force max component initial, final = 0.325063 2.12185e-05 Final line search alpha, max atom move = 1 2.12185e-05 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.21 | 16.21 | 16.21 | 0.0 | 91.88 Neigh | 0.3983 | 0.3983 | 0.3983 | 0.0 | 2.26 Comm | 0.27676 | 0.27676 | 0.27676 | 0.0 | 1.57 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.010453 | 0.010453 | 0.010453 | 0.0 | 0.06 Other | | 0.7469 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2223269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2223269 -197.76933 -197.76933 11.448182 -33.494353 5.8456101 61.993289 -197.76933 0 2223300 -197.76981 -197.76981 -0.36545352 1.0448538 -2.1030552 -0.038159137 -197.76981 0 2223400 -197.76985 -197.76985 -0.63259159 -3.1821286 0.12666746 1.1576864 -197.76985 0 2223500 -197.76986 -197.76986 -0.4334847 0.53553265 -0.76089528 -1.0750915 -197.76986 0 2223600 -197.76986 -197.76986 -0.072600965 -0.092164816 -0.091143796 -0.034494283 -197.76986 0 2223700 -197.76986 -197.76986 -0.29718114 -0.28084929 -0.40850431 -0.20218981 -197.76986 0 2223800 -197.76986 -197.76986 -0.094199324 -0.066029204 -0.040741502 -0.17582727 -197.76986 0 2223900 -197.76986 -197.76986 -0.093755836 -0.05762069 -0.049512115 -0.1741347 -197.76986 0 2224000 -197.76986 -197.76986 -0.00056453292 -0.025750909 -0.01977179 0.0438291 -197.76986 0 2224100 -197.76986 -197.76986 -0.001211176 0.0029048338 0.0025021788 -0.0090405406 -197.76986 0 2224200 -197.76986 -197.76986 -0.029936821 -0.041220957 -0.055822051 0.0072325458 -197.76986 0 2224300 -197.76986 -197.76986 -6.9315683e-05 0.00027825763 -0.00090502955 0.00041882488 -197.76986 0 2224386 -197.76986 -197.76986 -3.5405273e-05 -0.00020839993 0.00033625767 -0.00023407356 -197.76986 0 Loop time of 17.7218 on 1 procs for 1117 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.769334094 -197.769857971 -197.769857971 Force two-norm initial, final = 0.292346 2.12155e-06 Force max component initial, final = 0.252896 1.3718e-06 Final line search alpha, max atom move = 1 1.3718e-06 Iterations, force evaluations = 1117 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.128 | 16.128 | 16.128 | 0.0 | 91.01 Neigh | 0.62705 | 0.62705 | 0.62705 | 0.0 | 3.54 Comm | 0.2756 | 0.2756 | 0.2756 | 0.0 | 1.56 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.002341 | 0.002341 | 0.002341 | 0.0 | 0.01 Other | | 0.6883 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6899 ave 6899 max 6899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 2224386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2224386 -197.74822 -197.74822 8.4307234 -21.324712 4.2310493 42.385832 -197.74822 0 2224400 -197.7484 -197.7484 1.699552 -6.2438017 -2.3870167 13.729474 -197.7484 0 2224500 -197.74846 -197.74846 -0.082319152 -0.59631361 -0.65463115 1.0039873 -197.74846 0 2224600 -197.74846 -197.74846 -0.0018570317 0.10441005 0.090404575 -0.20038572 -197.74846 0 2224700 -197.74847 -197.74847 0.069778877 0.052548804 0.065531446 0.091256381 -197.74847 0 2224800 -197.74847 -197.74847 0.015404482 -0.013521481 -0.01330525 0.073040178 -197.74847 0 2224900 -197.74847 -197.74847 -0.027035024 0.0053966544 0.0087039432 -0.095205669 -197.74847 0 2225000 -197.74847 -197.74847 -0.018003483 -0.029394535 -0.039777827 0.015161912 -197.74847 0 2225100 -197.74847 -197.74847 -0.030508004 -0.00042489116 -0.0036870429 -0.087412078 -197.74847 0 2225200 -197.74847 -197.74847 -0.0018532206 0.00014358496 0.0041479546 -0.0098512015 -197.74847 0 2225300 -197.74847 -197.74847 -0.013617355 -0.020093198 -0.017868514 -0.0028903534 -197.74847 0 2225400 -197.74847 -197.74847 -9.944892e-05 -0.00018444291 -0.00018950075 7.5596901e-05 -197.74847 0 2225500 -197.74847 -197.74847 1.5661267e-05 2.9810897e-05 1.0151719e-06 1.6157731e-05 -197.74847 0 2225600 -197.74847 -197.74847 3.1314598e-08 1.7722669e-07 -1.4958268e-07 6.6299785e-08 -197.74847 0 2225648 -197.74847 -197.74847 1.2473459e-08 -8.2157427e-09 1.1664943e-08 3.3971175e-08 -197.74847 0 Loop time of 19.9469 on 1 procs for 1262 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.748219956 -197.748465652 -197.748465652 Force two-norm initial, final = 0.197068 1.56511e-10 Force max component initial, final = 0.17293 1.38592e-10 Final line search alpha, max atom move = 1 1.38592e-10 Iterations, force evaluations = 1262 2523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.235 | 18.235 | 18.235 | 0.0 | 91.42 Neigh | 0.60913 | 0.60913 | 0.60913 | 0.0 | 3.05 Comm | 0.32094 | 0.32094 | 0.32094 | 0.0 | 1.61 Output | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.00 Modify | 0.010841 | 0.010841 | 0.010841 | 0.0 | 0.05 Other | | 0.7705 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 120 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2225648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2225648 -197.73783 -197.73783 3.8657379 -11.615787 1.8059019 21.407099 -197.73783 0 2225700 -197.73789 -197.73789 0.98783186 0.73841879 2.1987722 0.026304581 -197.73789 0 2225800 -197.7379 -197.7379 -1.0143314 -1.4406047 -0.45925207 -1.1431373 -197.7379 0 2225900 -197.7379 -197.7379 0.066510006 0.013151872 0.033487398 0.15289075 -197.7379 0 2226000 -197.7379 -197.7379 0.0002018632 -0.0049611768 -0.0014601567 0.0070269231 -197.7379 0 2226100 -197.7379 -197.7379 0.057123312 0.088149737 0.14774351 -0.064523311 -197.7379 0 2226200 -197.7379 -197.7379 0.013547729 0.026911858 0.077930979 -0.064199649 -197.7379 0 2226300 -197.7379 -197.7379 0.034521188 0.040380584 0.052762614 0.010420366 -197.7379 0 2226400 -197.7379 -197.7379 0.00057647514 0.00055087156 0.00087955531 0.00029899857 -197.7379 0 2226402 -197.7379 -197.7379 -3.4500415e-05 -2.6984566e-05 -7.4497591e-05 -2.0190858e-06 -197.7379 0 Loop time of 11.7914 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.737832091 -197.737897321 -197.737897321 Force two-norm initial, final = 0.101031 1.2178e-06 Force max component initial, final = 0.0873464 3.03975e-07 Final line search alpha, max atom move = 0.5 1.51987e-07 Iterations, force evaluations = 754 1507 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.861 | 10.861 | 10.861 | 0.0 | 92.11 Neigh | 0.18421 | 0.18421 | 0.18421 | 0.0 | 1.56 Comm | 0.14428 | 0.14428 | 0.14428 | 0.0 | 1.22 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0015447 | 0.0015447 | 0.0015447 | 0.0 | 0.01 Other | | 0.6 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 2226402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2226402 -197.73843 -197.73843 -0.25018598 0.23985901 -0.22019571 -0.77022122 -197.73843 0 2226500 -197.73844 -197.73844 -0.028511215 0.0016063521 0.0063738112 -0.093513808 -197.73844 0 2226600 -197.73844 -197.73844 0.096835425 0.033736158 0.040729555 0.21604056 -197.73844 0 2226700 -197.73844 -197.73844 0.10730165 0.042503571 0.052402579 0.2269988 -197.73844 0 2226800 -197.73844 -197.73844 -0.02573017 -0.031447724 -0.033671753 -0.012071033 -197.73844 0 2226900 -197.73844 -197.73844 0.069256654 0.12742095 0.11012058 -0.029771562 -197.73844 0 2227000 -197.73844 -197.73844 0.016832998 0.028547092 0.026386905 -0.0044350019 -197.73844 0 2227100 -197.73844 -197.73844 0.011506069 0.022442601 0.021737071 -0.0096614637 -197.73844 0 2227200 -197.73844 -197.73844 0.0064312606 0.0084664353 0.0080212921 0.0028060544 -197.73844 0 2227300 -197.73844 -197.73844 -0.01332732 -0.01937796 -0.02668935 0.0060853506 -197.73844 0 2227309 -197.73844 -197.73844 -0.0011852067 -0.0011452862 -0.001110051 -0.0013002828 -197.73844 0 Loop time of 13.9703 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.738434255 -197.738439057 -197.738439057 Force two-norm initial, final = 0.00572589 1.22795e-05 Force max component initial, final = 0.00314283 5.3057e-06 Final line search alpha, max atom move = 1 5.3057e-06 Iterations, force evaluations = 907 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.133 | 13.133 | 13.133 | 0.0 | 94.01 Neigh | 0.03003 | 0.03003 | 0.03003 | 0.0 | 0.21 Comm | 0.16581 | 0.16581 | 0.16581 | 0.0 | 1.19 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.0018268 | 0.0018268 | 0.0018268 | 0.0 | 0.01 Other | | 0.6388 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2227309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2227309 -197.74997 -197.74997 -3.7862026 12.680398 -1.259599 -22.779406 -197.74997 0 2227400 -197.75004 -197.75004 -0.17453078 1.5131769 -1.0360215 -1.0007478 -197.75004 0 2227500 -197.75004 -197.75004 -0.36820248 -0.45541431 -0.24058067 -0.40861245 -197.75004 0 2227600 -197.75004 -197.75004 0.07055472 0.017304772 0.010919564 0.18343982 -197.75004 0 2227700 -197.75004 -197.75004 -0.12973838 -0.067107644 -0.20488461 -0.11722289 -197.75004 0 2227800 -197.75004 -197.75004 0.055971851 0.11402062 0.11626735 -0.062372418 -197.75004 0 2227900 -197.75004 -197.75004 0.022900403 0.043322235 0.06667831 -0.041299337 -197.75004 0 2228000 -197.75004 -197.75004 0.019714528 0.055883477 0.03414259 -0.030882483 -197.75004 0 2228100 -197.75004 -197.75004 -0.023168296 -0.046464327 -0.019218255 -0.0038223057 -197.75004 0 2228200 -197.75004 -197.75004 -0.0024733526 -0.00015460015 -0.0087434874 0.0014780297 -197.75004 0 2228267 -197.75004 -197.75004 -0.0003091675 -0.00029668729 -0.00032482975 -0.00030598545 -197.75004 0 Loop time of 14.955 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.749969023 -197.750042926 -197.750042926 Force two-norm initial, final = 0.10794 6.55044e-06 Force max component initial, final = 0.0929494 1.61539e-06 Final line search alpha, max atom move = 0.5 8.07695e-07 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.95 | 13.95 | 13.95 | 0.0 | 93.28 Neigh | 0.21848 | 0.21848 | 0.21848 | 0.0 | 1.46 Comm | 0.195 | 0.195 | 0.195 | 0.0 | 1.30 Output | 0.008611 | 0.008611 | 0.008611 | 0.0 | 0.06 Modify | 0.010267 | 0.010267 | 0.010267 | 0.0 | 0.07 Other | | 0.5725 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 2228267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2228267 -197.77209 -197.77209 -7.3965652 22.200773 -2.857083 -41.533385 -197.77209 0 2228300 -197.77231 -197.77231 2.2365702 3.8367121 -0.2337599 3.1067583 -197.77231 0 2228400 -197.77234 -197.77234 0.13912511 -0.057416426 0.033870142 0.44092161 -197.77234 0 2228500 -197.77234 -197.77234 -0.19486641 -0.22015021 -0.50946587 0.14501685 -197.77234 0 2228600 -197.77234 -197.77234 -0.10192568 -0.043836622 -0.043297144 -0.21864327 -197.77234 0 2228700 -197.77234 -197.77234 -0.050838702 -0.09220578 -0.082579437 0.022269109 -197.77234 0 2228800 -197.77234 -197.77234 -0.041081503 -0.091631419 -0.057919259 0.02630617 -197.77234 0 2228900 -197.77234 -197.77234 -0.035238952 -0.070073209 -0.066965274 0.031321627 -197.77234 0 2229000 -197.77234 -197.77234 -0.0014686936 -0.0026191711 0.00019298547 -0.0019798952 -197.77234 0 2229100 -197.77234 -197.77234 -0.016171809 0.018425523 -0.038898061 -0.028042888 -197.77234 0 2229200 -197.77234 -197.77234 0.0033629302 0.000800188 0.0050519349 0.0042366678 -197.77234 0 2229300 -197.77234 -197.77234 -0.00018601962 0.00023399118 -0.0018267704 0.0010347204 -197.77234 0 2229335 -197.77234 -197.77234 6.065362e-05 5.9673606e-05 5.3597897e-05 6.8689355e-05 -197.77234 0 Loop time of 16.8723 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.772091278 -197.772342018 -197.772342018 Force two-norm initial, final = 0.19528 2.41096e-06 Force max component initial, final = 0.169466 6.58218e-07 Final line search alpha, max atom move = 0.5 3.29109e-07 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.419 | 15.419 | 15.419 | 0.0 | 91.39 Neigh | 0.42427 | 0.42427 | 0.42427 | 0.0 | 2.51 Comm | 0.23988 | 0.23988 | 0.23988 | 0.0 | 1.42 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.00 Modify | 0.010365 | 0.010365 | 0.010365 | 0.0 | 0.06 Other | | 0.7782 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 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 : 2229335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2229335 -197.80405 -197.80405 -10.928258 33.383058 -4.9734866 -61.194345 -197.80405 0 2229400 -197.80456 -197.80456 2.829827 10.083922 0.43298025 -2.0274211 -197.80456 0 2229500 -197.80458 -197.80458 -0.60435207 -0.39282967 -0.52598886 -0.89423766 -197.80458 0 2229600 -197.80458 -197.80458 -0.023068967 -0.067136954 -0.062934113 0.060864167 -197.80458 0 2229700 -197.80458 -197.80458 -0.54966904 -0.60648165 -0.3902259 -0.65229957 -197.80458 0 2229800 -197.80458 -197.80458 0.067462136 0.15817057 0.11320309 -0.068987255 -197.80458 0 2229900 -197.80458 -197.80458 0.046447547 0.11770365 0.10048531 -0.078846315 -197.80458 0 2230000 -197.80458 -197.80458 0.009019961 0.035041749 0.035027597 -0.043009463 -197.80458 0 2230100 -197.80458 -197.80458 0.048894565 0.066980551 0.15057956 -0.070876416 -197.80458 0 2230200 -197.80458 -197.80458 0.023751259 0.069164846 0.062662018 -0.060573089 -197.80458 0 2230300 -197.80458 -197.80458 0.014534987 0.051668605 0.022978107 -0.03104175 -197.80458 0 2230400 -197.80458 -197.80458 -0.00092429274 -0.0015717558 -0.00044135336 -0.00075976911 -197.80458 0 2230472 -197.80458 -197.80458 -0.0032507194 0.0012950354 -0.00052706441 -0.010520129 -197.80458 0 Loop time of 18.0331 on 1 procs for 1137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.804054405 -197.80458487 -197.80458487 Force two-norm initial, final = 0.288976 4.39856e-05 Force max component initial, final = 0.249666 4.29246e-05 Final line search alpha, max atom move = 1 4.29246e-05 Iterations, force evaluations = 1137 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.681 | 16.681 | 16.681 | 0.0 | 92.50 Neigh | 0.44565 | 0.44565 | 0.44565 | 0.0 | 2.47 Comm | 0.23044 | 0.23044 | 0.23044 | 0.0 | 1.28 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.0024002 | 0.0024002 | 0.0024002 | 0.0 | 0.01 Other | | 0.673 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 128 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 : 2230472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2230472 -197.84473 -197.84473 -12.467212 42.972151 -4.6500397 -75.723748 -197.84473 0 2230500 -197.84545 -197.84545 -0.67073121 9.9115762 -1.0588567 -10.864913 -197.84545 0 2230600 -197.84555 -197.84555 3.7047818 5.7597852 4.3121849 1.0423752 -197.84555 0 2230700 -197.84557 -197.84557 -0.6405533 -1.2762755 -0.92835169 0.28296728 -197.84557 0 2230800 -197.84557 -197.84557 -0.024251539 0.29488608 0.085412061 -0.45305276 -197.84557 0 2230900 -197.84557 -197.84557 0.056685823 0.043502785 0.23487439 -0.10831971 -197.84557 0 2231000 -197.84557 -197.84557 0.074953502 0.1610921 0.12065354 -0.056885138 -197.84557 0 2231100 -197.84557 -197.84557 0.0463699 0.099280659 0.11188957 -0.072060534 -197.84557 0 2231200 -197.84557 -197.84557 -0.005904833 -0.028200524 -0.025379397 0.035865423 -197.84557 0 2231300 -197.84557 -197.84557 -0.031706445 -0.06060746 -0.056008623 0.021496748 -197.84557 0 2231400 -197.84557 -197.84557 -0.023567566 -0.047404102 -0.044282739 0.020984144 -197.84557 0 2231500 -197.84557 -197.84557 -0.019586013 -0.036192508 -0.034950505 0.012384974 -197.84557 0 2231600 -197.84557 -197.84557 0.0018419397 0.00018711177 -0.00015752907 0.0054962364 -197.84557 0 2231700 -197.84557 -197.84557 0.0014152733 0.0060934578 -0.00038691059 -0.0014607273 -197.84557 0 2231761 -197.84557 -197.84557 2.6658173e-05 2.9286314e-05 2.2686139e-05 2.8002067e-05 -197.84557 0 Loop time of 20.9618 on 1 procs for 1289 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 = -197.844728728 -197.845572772 -197.845572772 Force two-norm initial, final = 0.360597 6.00833e-07 Force max component initial, final = 0.308907 1.1943e-07 Final line search alpha, max atom move = 0.5 5.97149e-08 Iterations, force evaluations = 1289 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.787 | 18.787 | 18.787 | 0.0 | 89.62 Neigh | 1.0478 | 1.0478 | 1.0478 | 0.0 | 5.00 Comm | 0.38799 | 0.38799 | 0.38799 | 0.0 | 1.85 Output | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.00 Modify | 0.010878 | 0.010878 | 0.010878 | 0.0 | 0.05 Other | | 0.7277 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 250 Dangerous builds = 181 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2231761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2231761 -197.89252 -197.89252 -14.940586 49.584877 -6.1362793 -88.270356 -197.89252 0 2231800 -197.89356 -197.89356 0.75035289 4.0973643 -0.47577768 -1.3705279 -197.89356 0 2231900 -197.89366 -197.89366 0.93777283 -0.043100815 -0.9412954 3.7977147 -197.89366 0 2232000 -197.89368 -197.89368 -1.9693273 -3.3421158 -2.3519057 -0.21396022 -197.89368 0 2232100 -197.89368 -197.89368 -0.45749646 -0.29422176 -0.63646828 -0.44179933 -197.89368 0 2232200 -197.89369 -197.89369 -0.10606185 -0.042927144 -0.057989934 -0.21726847 -197.89369 0 2232300 -197.89369 -197.89369 -0.10683359 -0.052792664 -0.051631455 -0.21607664 -197.89369 0 2232400 -197.89369 -197.89369 -0.10923205 -0.052907336 -0.055823925 -0.21896489 -197.89369 0 2232500 -197.89369 -197.89369 0.052868913 0.10193526 0.10041398 -0.043742501 -197.89369 0 2232600 -197.89369 -197.89369 0.009427868 0.040034204 0.038416928 -0.050167528 -197.89369 0 2232700 -197.89369 -197.89369 0.0020095471 0.079319227 0.073993245 -0.14728383 -197.89369 0 2232800 -197.89369 -197.89369 0.035720654 0.076146327 0.073326719 -0.042311084 -197.89369 0 2232893 -197.89369 -197.89369 0.0017878615 0.0020470327 0.0012542808 0.0020622711 -197.89369 0 Loop time of 18.6083 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.892518055 -197.893685344 -197.893685344 Force two-norm initial, final = 0.419475 1.60009e-05 Force max component initial, final = 0.360041 8.41297e-06 Final line search alpha, max atom move = 1 8.41297e-06 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.422 | 16.422 | 16.422 | 0.0 | 88.25 Neigh | 1.0661 | 1.0661 | 1.0661 | 0.0 | 5.73 Comm | 0.35367 | 0.35367 | 0.35367 | 0.0 | 1.90 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.00 Modify | 0.018749 | 0.018749 | 0.018749 | 0.0 | 0.10 Other | | 0.7473 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 262 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2232893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2232893 -197.94532 -197.94532 -17.943275 52.248038 -8.4345456 -97.643318 -197.94532 0 2232900 -197.94627 -197.94627 3.3264263 1.1362214 7.7063494 1.1367079 -197.94627 0 2233000 -197.94673 -197.94673 0.32746993 1.0812411 -3.5156816 3.4168502 -197.94673 0 2233100 -197.94677 -197.94677 -0.18153311 -0.6686572 -0.25576594 0.37982382 -197.94677 0 2233200 -197.94677 -197.94677 -0.27450544 -0.45074477 -0.67651146 0.30373992 -197.94677 0 2233300 -197.94677 -197.94677 -0.036563969 -0.041874169 -0.048299207 -0.019518532 -197.94677 0 2233400 -197.94677 -197.94677 -0.066810071 -0.13148761 -0.11298872 0.044046123 -197.94677 0 2233500 -197.94677 -197.94677 -0.05211399 -0.095467988 -0.10198269 0.041108712 -197.94677 0 2233600 -197.94677 -197.94677 0.056897754 0.057180864 0.059175498 0.054336902 -197.94677 0 2233700 -197.94677 -197.94677 0.067738625 0.029526866 0.030690667 0.14299834 -197.94677 0 2233800 -197.94677 -197.94677 0.048758856 0.022694504 0.025314898 0.098267166 -197.94677 0 2233900 -197.94677 -197.94677 0.04237414 0.021915859 0.022457329 0.082749231 -197.94677 0 2234000 -197.94677 -197.94677 -0.047581684 -0.024289536 -0.025707602 -0.092747915 -197.94677 0 2234100 -197.94677 -197.94677 -0.025608629 -0.018095975 -0.018822197 -0.039907716 -197.94677 0 2234200 -197.94677 -197.94677 0.0035050918 0.0026208015 0.0024290884 0.0054653856 -197.94677 0 2234300 -197.94677 -197.94677 -4.2928189e-06 8.9717377e-05 -5.6663865e-06 -9.6929448e-05 -197.94677 0 2234328 -197.94677 -197.94677 -8.8089713e-06 -2.8892057e-05 -5.5024468e-06 7.9675901e-06 -197.94677 0 Loop time of 22.8643 on 1 procs for 1435 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.945319327 -197.946773609 -197.946773609 Force two-norm initial, final = 0.459316 3.60625e-06 Force max component initial, final = 0.398209 7.56722e-07 Final line search alpha, max atom move = 0.5 3.78361e-07 Iterations, force evaluations = 1435 2869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.747 | 20.747 | 20.747 | 0.0 | 90.74 Neigh | 0.83504 | 0.83504 | 0.83504 | 0.0 | 3.65 Comm | 0.34716 | 0.34716 | 0.34716 | 0.0 | 1.52 Output | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.00 Modify | 0.0030935 | 0.0030935 | 0.0030935 | 0.0 | 0.01 Other | | 0.9318 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 175 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 : 2234328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2234328 -198.00047 -198.00047 -17.256865 53.999062 -7.674802 -98.094856 -198.00047 0 2234400 -198.0019 -198.0019 5.9963549 4.2028106 5.2236182 8.5626359 -198.0019 0 2234500 -198.00198 -198.00198 -0.60918813 1.375244 0.17321157 -3.3760199 -198.00198 0 2234600 -198.00204 -198.00204 0.35612578 0.38242543 0.65777124 0.028180668 -198.00204 0 2234700 -198.00204 -198.00204 -0.28798936 -0.24452048 -0.16816769 -0.45127992 -198.00204 0 2234800 -198.00204 -198.00204 -0.16145514 -0.077445577 -0.083668943 -0.32325091 -198.00204 0 2234900 -198.00204 -198.00204 -0.0889568 -0.047205922 -0.042032063 -0.17763242 -198.00204 0 2235000 -198.00204 -198.00204 -0.085168414 -0.13511308 -0.12225929 0.0018671278 -198.00204 0 2235100 -198.00204 -198.00204 -0.041303923 -0.092192101 -0.086930995 0.055211327 -198.00204 0 2235200 -198.00204 -198.00204 -0.059206256 -0.11500568 -0.12570161 0.063088516 -198.00204 0 2235300 -198.00204 -198.00204 -0.013313542 0.035026407 0.058365957 -0.13333299 -198.00204 0 2235400 -198.00204 -198.00204 -0.06253529 -0.070331182 -0.10685284 -0.010421848 -198.00204 0 2235500 -198.00204 -198.00204 -0.02746139 -0.065753741 -0.081200241 0.064569813 -198.00204 0 2235600 -198.00204 -198.00204 0.0073571861 -0.031906031 -0.0266972 0.08067479 -198.00204 0 2235700 -198.00204 -198.00204 -0.0089141086 -0.050581073 -0.050061934 0.073900682 -198.00204 0 2235800 -198.00204 -198.00204 -0.0054274165 -0.010248607 -0.010100918 0.0040672755 -198.00204 0 2235900 -198.00204 -198.00204 -0.011542778 -0.032558456 -0.03202128 0.029951402 -198.00204 0 2236000 -198.00204 -198.00204 -0.0052551742 -0.0096442336 -0.0094772353 0.0033559462 -198.00204 0 2236100 -198.00204 -198.00204 0.0089095588 -0.0034714875 -0.0030024665 0.03320263 -198.00204 0 2236200 -198.00204 -198.00204 -0.00063207179 0.0021139345 0.001467555 -0.0054777048 -198.00204 0 2236300 -198.00204 -198.00204 -0.0010702753 -0.0056452488 -0.0031751685 0.0056095913 -198.00204 0 2236359 -198.00204 -198.00204 -0.0041917555 -0.0054302493 -0.0065102586 -0.00063475853 -198.00204 0 Loop time of 32.449 on 1 procs for 2031 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.000472177 -198.002041096 -198.002041096 Force two-norm initial, final = 0.464395 3.50251e-05 Force max component initial, final = 0.399983 2.65444e-05 Final line search alpha, max atom move = 1 2.65444e-05 Iterations, force evaluations = 2031 4061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.199 | 29.199 | 29.199 | 0.0 | 89.98 Neigh | 1.3827 | 1.3827 | 1.3827 | 0.0 | 4.26 Comm | 0.58869 | 0.58869 | 0.58869 | 0.0 | 1.81 Output | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.00 Modify | 0.0042429 | 0.0042429 | 0.0042429 | 0.0 | 0.01 Other | | 1.274 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 320 Dangerous builds = 243 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2236359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2236359 -198.05461 -198.05461 -17.526599 50.486566 -6.3905086 -96.675856 -198.05461 0 2236400 -198.05593 -198.05593 3.6000418 5.4192279 7.6428134 -2.261916 -198.05593 0 2236500 -198.05607 -198.05607 -1.5486135 -1.8858049 0.16729998 -2.9273356 -198.05607 0 2236600 -198.05612 -198.05612 0.28598137 0.45305293 -0.41324787 0.81813905 -198.05612 0 2236700 -198.05613 -198.05613 -0.010922645 -0.13156651 0.086708186 0.012090391 -198.05613 0 2236800 -198.05613 -198.05613 0.092517049 0.1666621 0.15474403 -0.043854986 -198.05613 0 2236900 -198.05613 -198.05613 0.12489417 0.22984507 0.24287324 -0.098035794 -198.05613 0 2237000 -198.05613 -198.05613 0.088142353 0.17996994 0.16707798 -0.08262086 -198.05613 0 2237100 -198.05613 -198.05613 -0.049170825 -0.093126548 -0.092835004 0.038449077 -198.05613 0 2237200 -198.05613 -198.05613 -0.037439894 -0.081107813 -0.080608486 0.049396618 -198.05613 0 2237300 -198.05613 -198.05613 0.074128905 0.12676481 0.030756935 0.064864968 -198.05613 0 2237400 -198.05613 -198.05613 0.11346461 0.19704497 0.1795911 -0.036242228 -198.05613 0 2237500 -198.05613 -198.05613 0.10127633 0.053183948 0.054057066 0.19658797 -198.05613 0 2237600 -198.05613 -198.05613 0.11585407 0.060169317 0.061443326 0.22594956 -198.05613 0 2237700 -198.05613 -198.05613 0.13420172 0.069997353 0.085879844 0.24672797 -198.05613 0 2237800 -198.05613 -198.05613 -0.053483647 -0.06516986 -0.084530409 -0.010750673 -198.05613 0 2237900 -198.05613 -198.05613 -0.023121423 -0.023042207 -0.024456689 -0.021865375 -198.05613 0 2238000 -198.05613 -198.05613 0.00066660374 0.018487787 -0.0073006075 -0.0091873678 -198.05613 0 2238100 -198.05613 -198.05613 -0.0024397211 0.00069606858 -0.0050951471 -0.0029200849 -198.05613 0 2238200 -198.05613 -198.05613 8.713255e-07 6.2116424e-06 -3.8211046e-06 2.2343868e-07 -198.05613 0 2238300 -198.05613 -198.05613 2.1444849e-08 3.2799135e-08 1.2090213e-08 1.9445198e-08 -198.05613 0 2238397 -198.05613 -198.05613 -4.0130313e-08 -3.5307121e-08 -5.127104e-08 -3.3812778e-08 -198.05613 0 Loop time of 32.6384 on 1 procs for 2038 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.054610746 -198.056128678 -198.056128678 Force two-norm initial, final = 0.452005 2.94896e-10 Force max component initial, final = 0.394135 2.09012e-10 Final line search alpha, max atom move = 1 2.09012e-10 Iterations, force evaluations = 2038 4075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.676 | 29.676 | 29.676 | 0.0 | 90.92 Neigh | 1.2207 | 1.2207 | 1.2207 | 0.0 | 3.74 Comm | 0.57968 | 0.57968 | 0.57968 | 0.0 | 1.78 Output | 0.00091338 | 0.00091338 | 0.00091338 | 0.0 | 0.00 Modify | 0.0042591 | 0.0042591 | 0.0042591 | 0.0 | 0.01 Other | | 1.157 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 304 Dangerous builds = 237 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2238397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2238397 -198.10395 -198.10395 -15.578386 45.368288 -3.2056735 -88.897774 -198.10395 0 2238400 -198.10419 -198.10419 64.653484 19.313349 109.4113 65.235803 -198.10419 0 2238500 -198.10516 -198.10516 -1.6168374 -4.1629233 -2.3863971 1.6988083 -198.10516 0 2238600 -198.10519 -198.10519 -0.46649845 -0.19452082 -0.99603577 -0.20893877 -198.10519 0 2238700 -198.1052 -198.1052 0.28224072 0.7198702 -0.83230513 0.95915708 -198.1052 0 2238800 -198.1052 -198.1052 -0.073790842 -0.19720317 0.020103241 -0.044272602 -198.1052 0 2238900 -198.10521 -198.10521 0.10145183 0.20842909 0.028372711 0.067553703 -198.10521 0 2239000 -198.10521 -198.10521 0.14541701 0.092209811 0.026352605 0.31768861 -198.10521 0 2239100 -198.10521 -198.10521 0.031555912 0.020963672 0.021018969 0.052685096 -198.10521 0 2239200 -198.10521 -198.10521 0.13497813 0.06553749 0.065409835 0.27398707 -198.10521 0 2239300 -198.10521 -198.10521 0.10935627 0.0583337 0.058417748 0.21131736 -198.10521 0 2239400 -198.10521 -198.10521 0.098695065 0.055981253 0.055951211 0.18415273 -198.10521 0 2239500 -198.10521 -198.10521 -0.047005524 -0.017275198 -0.018681523 -0.10505985 -198.10521 0 2239600 -198.10521 -198.10521 -0.023912873 -0.028299322 -0.028697107 -0.014742189 -198.10521 0 2239700 -198.10521 -198.10521 0.012872102 0.0061323004 0.0078401145 0.024643892 -198.10521 0 2239757 -198.10521 -198.10521 -0.0081072283 -0.010244788 -0.01058407 -0.0034928268 -198.10521 0 Loop time of 21.6383 on 1 procs for 1360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.10394726 -198.105205913 -198.105205913 Force two-norm initial, final = 0.412974 6.24522e-05 Force max component initial, final = 0.362363 4.31404e-05 Final line search alpha, max atom move = 1 4.31404e-05 Iterations, force evaluations = 1360 2720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.707 | 19.707 | 19.707 | 0.0 | 91.07 Neigh | 0.77986 | 0.77986 | 0.77986 | 0.0 | 3.60 Comm | 0.32688 | 0.32688 | 0.32688 | 0.0 | 1.51 Output | 0.00060606 | 0.00060606 | 0.00060606 | 0.0 | 0.00 Modify | 0.011051 | 0.011051 | 0.011051 | 0.0 | 0.05 Other | | 0.8129 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 186 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 : 2239757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2239757 -198.14444 -198.14444 -13.6664 33.971162 -0.91806144 -74.052299 -198.14444 0 2239800 -198.14524 -198.14524 6.2582719 5.3151584 10.647395 2.8122621 -198.14524 0 2239900 -198.14529 -198.14529 -0.075923944 0.32256842 -0.14024222 -0.41009804 -198.14529 0 2240000 -198.14531 -198.14531 0.25568713 1.4259582 -1.9613009 1.3024041 -198.14531 0 2240100 -198.14531 -198.14531 -0.20797584 0.29725895 -0.8834396 -0.037746869 -198.14531 0 2240200 -198.14531 -198.14531 0.28444667 0.4571561 0.52345281 -0.1272689 -198.14531 0 2240300 -198.14531 -198.14531 0.13009741 0.26436386 0.24079331 -0.11486494 -198.14531 0 2240400 -198.14531 -198.14531 -0.012745509 0.31354538 0.015848141 -0.36763005 -198.14531 0 2240500 -198.14531 -198.14531 0.11808435 0.11689052 0.050690516 0.186672 -198.14531 0 2240578 -198.14531 -198.14531 0.00016789651 -0.00040510412 0.0039654509 -0.0030566572 -198.14531 0 Loop time of 13.216 on 1 procs for 821 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.144444712 -198.145313824 -198.145313824 Force two-norm initial, final = 0.336999 3.73235e-05 Force max component initial, final = 0.301807 1.61621e-05 Final line search alpha, max atom move = 1 1.61621e-05 Iterations, force evaluations = 821 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.737 | 11.737 | 11.737 | 0.0 | 88.81 Neigh | 0.71959 | 0.71959 | 0.71959 | 0.0 | 5.44 Comm | 0.1981 | 0.1981 | 0.1981 | 0.0 | 1.50 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.01 Other | | 0.5595 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 152 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 : 2240578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2240578 -198.17258 -198.17258 -8.681488 20.079698 0.9896851 -47.113847 -198.17258 0 2240600 -198.17291 -198.17291 2.3462903 2.0480823 -1.7564196 6.7472081 -198.17291 0 2240700 -198.17299 -198.17299 1.1750687 1.3351559 2.0330163 0.15703378 -198.17299 0 2240800 -198.17299 -198.17299 0.12533673 0.15743495 0.16221377 0.05636147 -198.17299 0 2240900 -198.17299 -198.17299 0.1064962 0.16552174 0.18556744 -0.031600578 -198.17299 0 2241000 -198.17299 -198.17299 0.018311023 0.010085094 0.023071885 0.021776091 -198.17299 0 2241100 -198.17299 -198.17299 0.004564382 0.0005562512 -0.022026124 0.035163019 -198.17299 0 2241200 -198.17299 -198.17299 -0.0004493037 -1.5912443e-05 -0.00044978458 -0.00088221408 -198.17299 0 2241300 -198.17299 -198.17299 -8.4524596e-05 -7.5794012e-05 -8.8275073e-05 -8.9504702e-05 -198.17299 0 2241347 -198.17299 -198.17299 -2.715918e-08 3.8402022e-07 -4.3427179e-07 -3.122597e-08 -198.17299 0 Loop time of 12.1253 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.172584948 -198.172992899 -198.172992899 Force two-norm initial, final = 0.212541 5.70663e-09 Force max component initial, final = 0.192006 1.76971e-09 Final line search alpha, max atom move = 0.5 8.84857e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 90.42 Neigh | 0.29612 | 0.29612 | 0.29612 | 0.0 | 2.44 Comm | 0.31551 | 0.31551 | 0.31551 | 0.0 | 2.60 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.009779 | 0.009779 | 0.009779 | 0.0 | 0.08 Other | | 0.5397 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 98 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2241347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2241347 -198.18563 -198.18563 -3.8755276 3.8172812 5.7858248 -21.229689 -198.18563 0 2241400 -198.1857 -198.1857 -1.8702865 -1.2952264 -2.1630324 -2.1526006 -198.1857 0 2241500 -198.18571 -198.18571 0.37251447 0.64762172 0.80735346 -0.33743176 -198.18571 0 2241600 -198.18572 -198.18572 0.4755887 0.77610708 0.76688981 -0.11623079 -198.18572 0 2241700 -198.18572 -198.18572 0.115428 0.084508411 0.09199677 0.16977882 -198.18572 0 2241800 -198.18572 -198.18572 -0.042391625 -0.08103839 -0.077233848 0.031097362 -198.18572 0 2241900 -198.18572 -198.18572 0.14850078 0.11467861 0.10467744 0.22614629 -198.18572 0 2242000 -198.18572 -198.18572 -0.38038745 -0.32402889 -0.53095777 -0.2861757 -198.18572 0 2242100 -198.18572 -198.18572 -0.006681992 -0.016772475 -0.0067419984 0.0034684975 -198.18572 0 2242200 -198.18572 -198.18572 -0.006448795 -0.018456335 -0.0040420159 0.003151966 -198.18572 0 2242300 -198.18572 -198.18572 -0.0034380238 -0.005595074 -0.0017122028 -0.0030067946 -198.18572 0 2242400 -198.18572 -198.18572 -0.0033097903 -0.0042574701 -0.0011543631 -0.0045175377 -198.18572 0 2242500 -198.18572 -198.18572 -0.00022749204 -1.086242e-05 -0.00048162321 -0.00018999048 -198.18572 0 2242600 -198.18572 -198.18572 4.7080494e-05 6.0435947e-05 8.8125543e-05 -7.3200072e-06 -198.18572 0 2242685 -198.18572 -198.18572 9.252726e-06 7.0825378e-05 -5.3980635e-05 1.0913435e-05 -198.18572 0 Loop time of 21.0869 on 1 procs for 1338 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.185626458 -198.185717762 -198.185717762 Force two-norm initial, final = 0.0930421 4.01115e-07 Force max component initial, final = 0.0865112 2.88595e-07 Final line search alpha, max atom move = 1 2.88595e-07 Iterations, force evaluations = 1338 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.26 | 19.26 | 19.26 | 0.0 | 91.34 Neigh | 0.62142 | 0.62142 | 0.62142 | 0.0 | 2.95 Comm | 0.36983 | 0.36983 | 0.36983 | 0.0 | 1.75 Output | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.00 Modify | 0.0029216 | 0.0029216 | 0.0029216 | 0.0 | 0.01 Other | | 0.8324 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 141 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 : 2242685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2242685 -198.18262 -198.18262 0.46416967 -13.011678 10.312495 4.0916918 -198.18262 0 2242700 -198.18264 -198.18264 0.43148595 0.19626322 0.2835737 0.81462094 -198.18264 0 2242800 -198.18264 -198.18264 0.42218411 0.24654353 0.12996823 0.89004056 -198.18264 0 2242900 -198.18264 -198.18264 0.2064012 0.13128815 0.15185277 0.33606268 -198.18264 0 2243000 -198.18264 -198.18264 0.12315272 -0.001695977 0.12946765 0.24168647 -198.18264 0 2243100 -198.18264 -198.18264 -0.0071063358 -0.010390993 -0.0037324326 -0.007195582 -198.18264 0 2243200 -198.18264 -198.18264 -0.00095260066 -0.0022621308 -0.00077114452 0.00017547336 -198.18264 0 2243300 -198.18264 -198.18264 -0.0015922511 0.00027055012 0.00048434925 -0.0055316528 -198.18264 0 2243400 -198.18264 -198.18264 1.6233209e-05 -2.9267473e-05 4.3983279e-05 3.3983822e-05 -198.18264 0 2243500 -198.18264 -198.18264 -1.8890421e-06 -1.8060414e-06 -1.8269214e-06 -2.0341634e-06 -198.18264 0 2243600 -198.18264 -198.18264 5.4484097e-09 1.366103e-07 -8.6483977e-08 -3.3781093e-08 -198.18264 0 2243700 -198.18264 -198.18264 1.6045361e-07 -1.4588425e-08 3.1279942e-07 1.8314982e-07 -198.18264 0 2243800 -198.18264 -198.18264 -6.3895784e-10 1.0019314e-08 3.8684827e-09 -1.5804671e-08 -198.18264 0 2243900 -198.18264 -198.18264 -4.4789939e-10 -1.2265881e-09 -1.7789045e-09 1.6617944e-09 -198.18264 0 2244000 -198.18264 -198.18264 -2.6450451e-10 -1.5033203e-11 1.7677695e-09 -2.5462498e-09 -198.18264 0 2244062 -198.18264 -198.18264 -6.5186745e-12 -8.4864784e-10 -5.1599038e-10 1.3450822e-09 -198.18264 0 Loop time of 21.039 on 1 procs for 1377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.182621207 -198.18263871 -198.18263871 Force two-norm initial, final = 0.0701134 7.93606e-12 Force max component initial, final = 0.0530208 5.48096e-12 Final line search alpha, max atom move = 1 5.48096e-12 Iterations, force evaluations = 1377 2751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.658 | 19.658 | 19.658 | 0.0 | 93.44 Neigh | 0.064448 | 0.064448 | 0.064448 | 0.0 | 0.31 Comm | 0.26173 | 0.26173 | 0.26173 | 0.0 | 1.24 Output | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.00 Modify | 0.0028353 | 0.0028353 | 0.0028353 | 0.0 | 0.01 Other | | 1.051 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2244062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2244062 -198.16429 -198.16429 7.7575021 -27.642985 14.387588 36.527903 -198.16429 0 2244100 -198.16448 -198.16448 0.059823541 -1.5364713 2.73572 -1.019778 -198.16448 0 2244200 -198.1645 -198.1645 0.12495311 -0.051081507 0.22727153 0.19866931 -198.1645 0 2244300 -198.1645 -198.1645 0.9045553 0.99652189 0.44128033 1.2758637 -198.1645 0 2244400 -198.1645 -198.1645 -0.170182 -0.33787355 -0.32897519 0.15630273 -198.1645 0 2244500 -198.1645 -198.1645 -0.082001917 -0.17067721 -0.12411368 0.048785131 -198.1645 0 2244584 -198.1645 -198.1645 -0.011038938 -0.013706823 -0.0087895536 -0.010620438 -198.1645 0 Loop time of 8.49212 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.164293269 -198.164502343 -198.164502343 Force two-norm initial, final = 0.197566 0.000104864 Force max component initial, final = 0.148847 5.58678e-05 Final line search alpha, max atom move = 0.5 2.79339e-05 Iterations, force evaluations = 522 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6622 | 7.6622 | 7.6622 | 0.0 | 90.23 Neigh | 0.44102 | 0.44102 | 0.44102 | 0.0 | 5.19 Comm | 0.12601 | 0.12601 | 0.12601 | 0.0 | 1.48 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.00 Modify | 0.0011079 | 0.0011079 | 0.0011079 | 0.0 | 0.01 Other | | 0.2615 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 2244584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2244584 -198.13325 -198.13325 9.9609502 -41.800957 17.009578 54.674229 -198.13325 0 2244600 -198.13365 -198.13365 -2.6976863 -7.1569313 5.6118537 -6.5479813 -198.13365 0 2244700 -198.13379 -198.13379 -1.7988786 -2.4493867 -1.1991205 -1.7481288 -198.13379 0 2244800 -198.1338 -198.1338 0.54129347 0.11190657 0.48207181 1.029902 -198.1338 0 2244900 -198.1338 -198.1338 0.35782681 0.074644774 0.14289323 0.85594243 -198.1338 0 2245000 -198.1338 -198.1338 0.44889961 0.16349921 0.1670057 1.0161939 -198.1338 0 2245100 -198.1338 -198.1338 0.14035658 0.061235932 0.064388772 0.29544502 -198.1338 0 2245200 -198.1338 -198.1338 0.20794347 0.090255336 0.091444196 0.44213089 -198.1338 0 2245300 -198.1338 -198.1338 0.16610835 0.20114885 0.18278008 0.11439612 -198.1338 0 2245400 -198.1338 -198.1338 0.16317509 0.012179587 0.077092058 0.40025364 -198.1338 0 2245500 -198.1338 -198.1338 -0.10173077 -0.064147451 -0.061203193 -0.17984166 -198.1338 0 2245600 -198.1338 -198.1338 -0.0021210137 -0.0033443902 -0.0037076077 0.00068895666 -198.1338 0 2245700 -198.1338 -198.1338 -1.7486461e-07 -2.2784034e-05 -1.0126286e-05 3.2385726e-05 -198.1338 0 2245704 -198.1338 -198.1338 7.2711895e-06 7.1616757e-06 7.1027335e-06 7.5491594e-06 -198.1338 0 Loop time of 17.8838 on 1 procs for 1120 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.133253843 -198.133802899 -198.133802899 Force two-norm initial, final = 0.292458 1.53173e-07 Force max component initial, final = 0.222806 3.25826e-08 Final line search alpha, max atom move = 0.5 1.62913e-08 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.225 | 16.225 | 16.225 | 0.0 | 90.72 Neigh | 0.6885 | 0.6885 | 0.6885 | 0.0 | 3.85 Comm | 0.22075 | 0.22075 | 0.22075 | 0.0 | 1.23 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.0022867 | 0.0022867 | 0.0022867 | 0.0 | 0.01 Other | | 0.7468 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 166 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 : 2245704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2245704 -198.09316 -198.09316 12.076624 -54.597027 18.76535 72.06155 -198.09316 0 2245800 -198.09398 -198.09398 0.52214656 -3.624942 1.7331727 3.458209 -198.09398 0 2245900 -198.09402 -198.09402 1.6348075 1.637045 0.68830006 2.5790774 -198.09402 0 2246000 -198.09402 -198.09402 0.15611845 0.14937533 0.37498289 -0.056002865 -198.09402 0 2246100 -198.09402 -198.09402 -0.078176965 -0.027304778 -0.0083558239 -0.19887029 -198.09402 0 2246200 -198.09402 -198.09402 -0.14763718 -0.067992513 -0.10176603 -0.27315298 -198.09402 0 2246300 -198.09402 -198.09402 -0.11381866 -0.08373167 -0.065040968 -0.19268334 -198.09402 0 2246400 -198.09402 -198.09402 -0.059615289 -0.030708634 -0.044098536 -0.1040387 -198.09402 0 2246500 -198.09402 -198.09402 0.0075515586 -0.0095997594 -0.010779698 0.043034134 -198.09402 0 2246600 -198.09402 -198.09402 -0.025750649 -0.028295934 -0.061379794 0.012423782 -198.09402 0 2246700 -198.09402 -198.09402 0.0025551485 0.001223318 0.0045231544 0.001918973 -198.09402 0 2246800 -198.09402 -198.09402 0.00014425772 0.0020728125 -0.0018411018 0.00020106249 -198.09402 0 2246900 -198.09402 -198.09402 -5.0427007e-09 -1.8722363e-07 2.0866847e-07 -3.6572938e-08 -198.09402 0 2246996 -198.09402 -198.09402 -3.2687422e-08 -4.8275984e-08 -1.9177041e-08 -3.060924e-08 -198.09402 0 Loop time of 20.85 on 1 procs for 1292 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.093160684 -198.094019972 -198.094019972 Force two-norm initial, final = 0.380867 2.45933e-10 Force max component initial, final = 0.293666 1.96821e-10 Final line search alpha, max atom move = 1 1.96821e-10 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.757 | 18.757 | 18.757 | 0.0 | 89.96 Neigh | 0.86887 | 0.86887 | 0.86887 | 0.0 | 4.17 Comm | 0.3613 | 0.3613 | 0.3613 | 0.0 | 1.73 Output | 0.0086987 | 0.0086987 | 0.0086987 | 0.0 | 0.04 Modify | 0.01499 | 0.01499 | 0.01499 | 0.0 | 0.07 Other | | 0.8392 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 220 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2246996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2246996 -198.048 -198.048 14.651177 -58.602207 19.031329 83.52441 -198.048 0 2247000 -198.04833 -198.04833 -79.672832 -101.00818 -58.840499 -79.169814 -198.04833 0 2247100 -198.04906 -198.04906 1.1851008 3.1236867 0.36266787 0.068947674 -198.04906 0 2247200 -198.0491 -198.0491 -0.36874298 -1.2487121 -0.46483709 0.6073203 -198.0491 0 2247300 -198.0491 -198.0491 -0.1734532 -0.30991985 -0.31679857 0.10635881 -198.0491 0 2247400 -198.0491 -198.0491 0.15951821 0.085234697 0.075016477 0.31830345 -198.0491 0 2247500 -198.0491 -198.0491 0.13289423 0.079233189 0.095985293 0.2234642 -198.0491 0 2247600 -198.0491 -198.0491 0.12784541 0.069792952 0.083146238 0.23059703 -198.0491 0 2247700 -198.0491 -198.0491 0.023651658 -0.025710876 0.12950391 -0.032838064 -198.0491 0 2247800 -198.0491 -198.0491 0.0007492542 0.0052562358 -0.0078576381 0.0048491649 -198.0491 0 2247900 -198.0491 -198.0491 -0.00030580181 -0.0068157961 0.0046926155 0.0012057751 -198.0491 0 2248000 -198.0491 -198.0491 -0.00053785295 -0.00060904289 -0.00038931691 -0.00061519906 -198.0491 0 2248098 -198.0491 -198.0491 3.1243702e-06 3.3193798e-06 9.0302915e-07 5.1507017e-06 -198.0491 0 Loop time of 17.6813 on 1 procs for 1102 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.048004798 -198.049103331 -198.049103331 Force two-norm initial, final = 0.428288 2.91201e-07 Force max component initial, final = 0.340417 5.73941e-08 Final line search alpha, max atom move = 0.5 2.8697e-08 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.957 | 15.957 | 15.957 | 0.0 | 90.25 Neigh | 0.68015 | 0.68015 | 0.68015 | 0.0 | 3.85 Comm | 0.37548 | 0.37548 | 0.37548 | 0.0 | 2.12 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.00 Modify | 0.0023241 | 0.0023241 | 0.0023241 | 0.0 | 0.01 Other | | 0.6661 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 174 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 : 2248098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2248098 -198.00171 -198.00171 15.170877 -60.885951 18.732418 87.666163 -198.00171 0 2248100 -198.00183 -198.00183 9.247043 16.802674 10.74551 0.1929443 -198.00183 0 2248200 -198.00285 -198.00285 -1.2032465 -0.16072936 -0.94975064 -2.4992596 -198.00285 0 2248300 -198.00287 -198.00287 -0.43673088 -1.0674851 -0.2567779 0.014070326 -198.00287 0 2248400 -198.00287 -198.00287 0.33243924 0.25752564 0.044995951 0.69479612 -198.00287 0 2248500 -198.00287 -198.00287 0.050996951 0.008398906 0.034728373 0.10986357 -198.00287 0 2248600 -198.00287 -198.00287 -0.13876728 -0.093956041 -0.07427927 -0.24806652 -198.00287 0 2248700 -198.00287 -198.00287 -0.078852266 -0.073853654 -0.066231792 -0.096471352 -198.00287 0 2248800 -198.00287 -198.00287 0.011750508 0.0091713804 0.012332998 0.013747145 -198.00287 0 2248900 -198.00287 -198.00287 -0.0064908445 -0.013445878 -0.0071426909 0.0011160351 -198.00287 0 2249000 -198.00287 -198.00287 8.6848595e-05 0.0006027459 -0.00033762486 -4.5752467e-06 -198.00287 0 2249035 -198.00287 -198.00287 -0.0041020718 -0.0063633517 -0.0046587107 -0.0012841529 -198.00287 0 Loop time of 15.3876 on 1 procs for 937 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.001707002 -198.002869063 -198.002869063 Force two-norm initial, final = 0.447114 3.37608e-05 Force max component initial, final = 0.357349 2.5951e-05 Final line search alpha, max atom move = 1 2.5951e-05 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.869 | 13.869 | 13.869 | 0.0 | 90.13 Neigh | 0.60505 | 0.60505 | 0.60505 | 0.0 | 3.93 Comm | 0.23139 | 0.23139 | 0.23139 | 0.0 | 1.50 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.0019426 | 0.0019426 | 0.0019426 | 0.0 | 0.01 Other | | 0.6801 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 161 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 : 2249035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2249035 -197.95761 -197.95761 14.780254 -57.179367 17.743732 83.776396 -197.95761 0 2249100 -197.95861 -197.95861 -2.1939085 -7.5929619 -1.2308036 2.24204 -197.95861 0 2249200 -197.95866 -197.95866 -0.634913 -2.8692906 2.2777558 -1.3132042 -197.95866 0 2249300 -197.95868 -197.95868 -0.1337529 -0.14473586 -0.20769132 -0.04883152 -197.95868 0 2249400 -197.95868 -197.95868 0.041269874 -0.0037973109 0.10204387 0.025563067 -197.95868 0 2249500 -197.95868 -197.95868 0.10995228 0.32171534 0.01772529 -0.0095838032 -197.95868 0 2249600 -197.95868 -197.95868 -0.090629166 -0.0045785312 -0.067938126 -0.19937084 -197.95868 0 2249700 -197.95868 -197.95868 -0.10263987 -0.074838712 -0.04422072 -0.18886018 -197.95868 0 2249800 -197.95868 -197.95868 0.088346216 0.029123065 0.074934425 0.16098116 -197.95868 0 2249900 -197.95868 -197.95868 0.034816882 0.021039447 0.026117063 0.057294137 -197.95868 0 2250000 -197.95868 -197.95868 0.14612234 0.099552754 0.10479478 0.2340195 -197.95868 0 2250100 -197.95868 -197.95868 0.0046780133 0.0033759442 0.00087873059 0.0097793652 -197.95868 0 2250131 -197.95868 -197.95868 0.0039165665 0.0039523371 0.0039636039 0.0038337584 -197.95868 0 Loop time of 17.8253 on 1 procs for 1096 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.957612216 -197.958677112 -197.958677112 Force two-norm initial, final = 0.425007 3.56956e-05 Force max component initial, final = 0.341544 1.61592e-05 Final line search alpha, max atom move = 1 1.61592e-05 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.107 | 16.107 | 16.107 | 0.0 | 90.36 Neigh | 0.78766 | 0.78766 | 0.78766 | 0.0 | 4.42 Comm | 0.28148 | 0.28148 | 0.28148 | 0.0 | 1.58 Output | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.00 Modify | 0.018611 | 0.018611 | 0.018611 | 0.0 | 0.10 Other | | 0.6296 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 212 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2250131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2250131 -197.99755 -197.99755 -14.067017 3.4646758 29.490822 -75.156548 -197.99755 0 2250200 -197.99834 -197.99834 0.59151178 -0.063967535 1.569474 0.26902888 -197.99834 0 2250300 -197.99837 -197.99837 0.84563364 2.2245649 -1.9433112 2.2556473 -197.99837 0 2250400 -197.99837 -197.99837 0.50385228 0.25389222 0.23028538 1.0273792 -197.99837 0 2250500 -197.99837 -197.99837 -0.026463064 -0.035647986 -0.038227291 -0.0055139152 -197.99837 0 2250600 -197.99837 -197.99837 0.003335503 -0.05378139 -0.029628477 0.093416376 -197.99837 0 2250700 -197.99837 -197.99837 -0.031256118 -0.013274583 -0.039582364 -0.040911407 -197.99837 0 2250800 -197.99837 -197.99837 0.0010069411 -0.0010197859 0.006488491 -0.0024478818 -197.99837 0 2250900 -197.99837 -197.99837 -0.0015539308 -0.001666453 -0.001610186 -0.0013851534 -197.99837 0 2251000 -197.99837 -197.99837 1.1829554e-05 -0.00010660166 0.00011755572 2.4534601e-05 -197.99837 0 2251100 -197.99837 -197.99837 5.4244102e-06 6.364018e-06 1.214028e-05 -2.2310679e-06 -197.99837 0 2251157 -197.99837 -197.99837 -1.0684418e-06 2.3592608e-05 -1.9446952e-05 -7.350981e-06 -197.99837 0 Loop time of 16.2731 on 1 procs for 1026 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.997554905 -197.998373405 -197.998373405 Force two-norm initial, final = 0.334416 1.29663e-07 Force max component initial, final = 0.306449 9.61875e-08 Final line search alpha, max atom move = 1 9.61875e-08 Iterations, force evaluations = 1026 2051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.964 | 14.964 | 14.964 | 0.0 | 91.95 Neigh | 0.44361 | 0.44361 | 0.44361 | 0.0 | 2.73 Comm | 0.19349 | 0.19349 | 0.19349 | 0.0 | 1.19 Output | 0.024876 | 0.024876 | 0.024876 | 0.0 | 0.15 Modify | 0.0021391 | 0.0021391 | 0.0021391 | 0.0 | 0.01 Other | | 0.6451 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 124 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 : 2251157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2251157 -197.96013 -197.96013 12.491874 -52.082795 18.387076 71.17134 -197.96013 0 2251200 -197.96083 -197.96083 0.35320678 -1.1691779 1.1635674 1.0652309 -197.96083 0 2251300 -197.96088 -197.96088 -1.2896359 1.1323594 0.62834676 -5.6296138 -197.96088 0 2251400 -197.9609 -197.9609 0.53915806 0.96807627 0.80273378 -0.15333587 -197.9609 0 2251500 -197.9609 -197.9609 0.2173195 0.056928322 0.10321075 0.49181943 -197.9609 0 2251600 -197.9609 -197.9609 -0.042948673 -0.16968025 -0.1472491 0.18808333 -197.9609 0 2251700 -197.9609 -197.9609 -0.082061246 -0.18589045 -0.15027386 0.089980572 -197.9609 0 2251800 -197.9609 -197.9609 -0.07341616 -0.16359428 -0.17027629 0.11362209 -197.9609 0 2251900 -197.9609 -197.9609 0.40562312 0.63974718 0.35256424 0.22455796 -197.9609 0 2252000 -197.9609 -197.9609 0.041725306 0.10249158 -0.025248813 0.047933154 -197.9609 0 2252100 -197.9609 -197.9609 0.020153046 0.020763111 0.0010329676 0.038663059 -197.9609 0 2252200 -197.9609 -197.9609 -0.011216919 -0.032153399 -0.018223124 0.016725767 -197.9609 0 2252300 -197.9609 -197.9609 0.0086768262 0.011092518 -0.0072368585 0.022174819 -197.9609 0 2252400 -197.9609 -197.9609 -0.0011866958 -0.0028007564 0.0018406436 -0.0025999746 -197.9609 0 2252500 -197.9609 -197.9609 0.0010934291 0.0026068052 0.0010370694 -0.00036358735 -197.9609 0 2252525 -197.9609 -197.9609 -8.0620224e-07 -8.5078502e-06 1.1436906e-05 -5.3476626e-06 -197.9609 0 Loop time of 21.6998 on 1 procs for 1368 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.960131695 -197.960897411 -197.960897411 Force two-norm initial, final = 0.371521 7.54572e-08 Force max component initial, final = 0.290157 4.66269e-08 Final line search alpha, max atom move = 1 4.66269e-08 Iterations, force evaluations = 1368 2735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.623 | 19.623 | 19.623 | 0.0 | 90.43 Neigh | 0.78552 | 0.78552 | 0.78552 | 0.0 | 3.62 Comm | 0.32194 | 0.32194 | 0.32194 | 0.0 | 1.48 Output | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.00 Modify | 0.0028121 | 0.0028121 | 0.0028121 | 0.0 | 0.01 Other | | 0.9654 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 178 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2252525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2252525 -197.92928 -197.92928 10.824799 -41.307129 14.402645 59.378879 -197.92928 0 2252600 -197.92978 -197.92978 -1.3384669 -4.488745 -1.4692084 1.9425527 -197.92978 0 2252700 -197.9298 -197.9298 0.6645897 0.67446167 0.78311283 0.53619459 -197.9298 0 2252800 -197.9298 -197.9298 -0.22728615 -0.45822197 -0.34155828 0.11792179 -197.9298 0 2252900 -197.9298 -197.9298 -0.051940502 -0.24966653 0.18615707 -0.09231205 -197.9298 0 2253000 -197.9298 -197.9298 0.063925879 0.15510061 0.040337294 -0.0036602716 -197.9298 0 2253100 -197.9298 -197.9298 -0.0068195221 -0.0034768594 -0.00049174086 -0.016489966 -197.9298 0 2253200 -197.9298 -197.9298 0.010024512 0.016643708 0.017847535 -0.0044177081 -197.9298 0 2253271 -197.9298 -197.9298 -0.0009050123 -2.9006115e-05 0.00056606053 -0.0032520913 -197.9298 0 Loop time of 11.9317 on 1 procs for 746 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.929278454 -197.929799072 -197.929799072 Force two-norm initial, final = 0.304314 2.11736e-05 Force max component initial, final = 0.242114 1.32589e-05 Final line search alpha, max atom move = 1 1.32589e-05 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.75 | 10.75 | 10.75 | 0.0 | 90.10 Neigh | 0.46183 | 0.46183 | 0.46183 | 0.0 | 3.87 Comm | 0.20354 | 0.20354 | 0.20354 | 0.0 | 1.71 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.0015523 | 0.0015523 | 0.0015523 | 0.0 | 0.01 Other | | 0.5143 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 105 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2253271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2253271 -197.90641 -197.90641 8.6102781 -29.746212 10.948212 44.628834 -197.90641 0 2253300 -197.90667 -197.90667 2.7700102 3.8291162 3.9476278 0.53328653 -197.90667 0 2253400 -197.9067 -197.9067 0.91075045 2.7388817 2.6205528 -2.6271831 -197.9067 0 2253500 -197.9067 -197.9067 -0.0010986729 0.03325518 0.07750115 -0.11405235 -197.9067 0 2253600 -197.9067 -197.9067 -0.014170632 0.036550674 0.063652615 -0.14271519 -197.9067 0 2253700 -197.9067 -197.9067 0.10177143 0.043954193 0.11687285 0.14448725 -197.9067 0 2253800 -197.9067 -197.9067 -0.0024806486 -0.0066828766 -0.014758125 0.013999055 -197.9067 0 2253852 -197.9067 -197.9067 -0.0012407618 0.0024592281 -0.0023420261 -0.0038394874 -197.9067 0 Loop time of 9.66865 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 = -197.906412872 -197.906703574 -197.906703574 Force two-norm initial, final = 0.225909 3.01468e-05 Force max component initial, final = 0.18199 1.56558e-05 Final line search alpha, max atom move = 1 1.56558e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6002 | 8.6002 | 8.6002 | 0.0 | 88.95 Neigh | 0.54581 | 0.54581 | 0.54581 | 0.0 | 5.65 Comm | 0.14413 | 0.14413 | 0.14413 | 0.0 | 1.49 Output | 0.0084319 | 0.0084319 | 0.0084319 | 0.0 | 0.09 Modify | 0.0011859 | 0.0011859 | 0.0011859 | 0.0 | 0.01 Other | | 0.3689 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43154 ave 43154 max 43154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43154 Ave neighs/atom = 372.017 Neighbor list builds = 162 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2253852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2253852 -197.89259 -197.89259 6.0415603 -17.025472 7.2658401 27.884312 -197.89259 0 2253900 -197.89269 -197.89269 -0.21098412 0.59742529 -2.1500954 0.9197178 -197.89269 0 2254000 -197.8927 -197.8927 -0.15107742 0.2802666 0.054270557 -0.78776942 -197.8927 0 2254100 -197.8927 -197.8927 -0.11146692 -0.11720748 -0.13181015 -0.085383121 -197.8927 0 2254200 -197.8927 -197.8927 -0.094469925 -0.18904672 -0.19465809 0.10029504 -197.8927 0 2254300 -197.8927 -197.8927 0.097703475 0.063839344 0.054454344 0.17481674 -197.8927 0 2254400 -197.8927 -197.8927 0.11266928 0.065935713 0.074138877 0.19793324 -197.8927 0 2254500 -197.8927 -197.8927 0.10231622 0.065942127 0.08180233 0.15920421 -197.8927 0 2254600 -197.8927 -197.8927 0.00069088035 -0.00055374499 -0.0025062195 0.0051326055 -197.8927 0 2254700 -197.8927 -197.8927 0.00050668206 -0.0013197688 0.0037326955 -0.00089288042 -197.8927 0 2254800 -197.8927 -197.8927 0.0018945705 0.0013864887 0.002464098 0.0018331249 -197.8927 0 2254900 -197.8927 -197.8927 0.0015520849 0.0018750398 0.0013828685 0.0013983463 -197.8927 0 2254942 -197.8927 -197.8927 -4.8928157e-06 0.00018189068 -0.00013919709 -5.7372038e-05 -197.8927 0 Loop time of 17.0061 on 1 procs for 1090 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.892587867 -197.892698203 -197.892698203 Force two-norm initial, final = 0.138148 3.87666e-06 Force max component initial, final = 0.113718 1.05069e-06 Final line search alpha, max atom move = 1 1.05069e-06 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.804 | 15.804 | 15.804 | 0.0 | 92.93 Neigh | 0.2375 | 0.2375 | 0.2375 | 0.0 | 1.40 Comm | 0.27009 | 0.27009 | 0.27009 | 0.0 | 1.59 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.010432 | 0.010432 | 0.010432 | 0.0 | 0.06 Other | | 0.6836 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 2254942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2254942 -197.88854 -197.88854 0.86964024 -7.0216034 1.6491599 7.9813642 -197.88854 0 2255000 -197.88855 -197.88855 -0.27106349 -0.042738967 -0.14680286 -0.62364863 -197.88855 0 2255100 -197.88855 -197.88855 0.31687971 0.1240142 0.44755267 0.37907224 -197.88855 0 2255200 -197.88855 -197.88855 0.062132066 0.08032091 0.118387 -0.012311712 -197.88855 0 2255300 -197.88855 -197.88855 0.026918841 0.044747514 0.011237857 0.02477115 -197.88855 0 2255400 -197.88855 -197.88855 -0.060318697 -0.024622447 -0.04223392 -0.11409972 -197.88855 0 2255500 -197.88855 -197.88855 -0.032479334 -0.010641011 -0.024892872 -0.061904118 -197.88855 0 2255600 -197.88855 -197.88855 0.00061429908 -0.036944186 -0.042032627 0.08081971 -197.88855 0 2255700 -197.88855 -197.88855 0.016856383 0.0081155312 0.02755818 0.014895438 -197.88855 0 2255800 -197.88855 -197.88855 0.0023492023 0.0049781774 0.0012935061 0.00077592337 -197.88855 0 2255900 -197.88855 -197.88855 -0.00011361832 0.0031915081 0.0024949136 -0.0060272767 -197.88855 0 2256000 -197.88855 -197.88855 -0.00088581591 0.0040553366 0.00066203352 -0.0073748178 -197.88855 0 2256100 -197.88855 -197.88855 -0.00026880693 0.0033397401 -0.0056179024 0.0014717415 -197.88855 0 2256200 -197.88855 -197.88855 -0.00012701383 -0.00070136066 0.0017548286 -0.0014345094 -197.88855 0 2256211 -197.88855 -197.88855 8.1891379e-05 0.00046739487 0.0001426274 -0.00036434814 -197.88855 0 Loop time of 19.4404 on 1 procs for 1269 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.888540147 -197.888553508 -197.888553508 Force two-norm initial, final = 0.0445003 2.77952e-06 Force max component initial, final = 0.0325517 1.90633e-06 Final line search alpha, max atom move = 1 1.90633e-06 Iterations, force evaluations = 1269 2537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.314 | 18.314 | 18.314 | 0.0 | 94.21 Neigh | 0.011205 | 0.011205 | 0.011205 | 0.0 | 0.06 Comm | 0.30735 | 0.30735 | 0.30735 | 0.0 | 1.58 Output | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.00 Modify | 0.0026586 | 0.0026586 | 0.0026586 | 0.0 | 0.01 Other | | 0.8043 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 2256211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2256211 -197.89444 -197.89444 -0.54093958 8.5797219 -0.9201826 -9.282358 -197.89444 0 2256300 -197.89446 -197.89446 0.3269901 0.38633762 0.091686098 0.50294658 -197.89446 0 2256400 -197.89446 -197.89446 -0.11664223 -0.13095529 -0.048532918 -0.17043847 -197.89446 0 2256500 -197.89446 -197.89446 -0.056493177 -0.059004087 -0.064280993 -0.046194452 -197.89446 0 2256600 -197.89446 -197.89446 0.10931622 0.0030543988 0.10126149 0.22363277 -197.89446 0 2256700 -197.89446 -197.89446 0.024919035 0.038811233 0.0071687962 0.028777076 -197.89446 0 2256800 -197.89446 -197.89446 -0.018053354 -0.023224144 -0.021122633 -0.0098132857 -197.89446 0 2256900 -197.89446 -197.89446 0.0043689201 0.0089439586 0.0048038587 -0.00064105711 -197.89446 0 2256949 -197.89446 -197.89446 0.00083079813 -0.00091128465 0.00034531217 0.0030583669 -197.89446 0 Loop time of 11.43 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.894439551 -197.894459086 -197.894459086 Force two-norm initial, final = 0.052501 1.77612e-05 Force max component initial, final = 0.0378581 1.24739e-05 Final line search alpha, max atom move = 1 1.24739e-05 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.556 | 10.556 | 10.556 | 0.0 | 92.35 Neigh | 0.13496 | 0.13496 | 0.13496 | 0.0 | 1.18 Comm | 0.15089 | 0.15089 | 0.15089 | 0.0 | 1.32 Output | 0.0003078 | 0.0003078 | 0.0003078 | 0.0 | 0.00 Modify | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 0.01 Other | | 0.5863 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 2256949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2256949 -197.90999 -197.90999 -5.8539004 18.489774 -6.3078664 -29.743609 -197.90999 0 2257000 -197.91012 -197.91012 -1.6355073 -1.0156605 -1.8370569 -2.0538044 -197.91012 0 2257100 -197.91012 -197.91012 -0.16570337 0.03615789 -0.47784525 -0.055422755 -197.91012 0 2257200 -197.91012 -197.91012 -0.084658983 0.10193045 -0.01596288 -0.33994451 -197.91012 0 2257300 -197.91012 -197.91012 -0.026187484 -0.044310403 -0.044545882 0.010293831 -197.91012 0 2257400 -197.91012 -197.91012 -0.17749829 -0.093813859 -0.15088858 -0.28779243 -197.91012 0 2257500 -197.91012 -197.91012 0.0095856116 0.0078830737 0.029998932 -0.0091251706 -197.91012 0 2257600 -197.91012 -197.91012 0.060522731 0.068599044 0.060933334 0.052035815 -197.91012 0 2257700 -197.91012 -197.91012 -0.002093262 -0.00083315482 -0.0011119785 -0.0043346528 -197.91012 0 2257800 -197.91012 -197.91012 -0.00035983116 0.00028118518 -0.0010828687 -0.00027780998 -197.91012 0 2257900 -197.91012 -197.91012 3.1439695e-05 -8.3497901e-06 3.4748353e-05 6.7920522e-05 -197.91012 0 2258000 -197.91012 -197.91012 -2.4850138e-07 -2.4373129e-07 -1.9465531e-07 -3.0711754e-07 -197.91012 0 2258088 -197.91012 -197.91012 -1.6703746e-11 -3.3103957e-08 9.8070716e-08 -6.501687e-08 -197.91012 0 Loop time of 17.7622 on 1 procs for 1139 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.909992896 -197.910123153 -197.910123153 Force two-norm initial, final = 0.146938 4.99686e-10 Force max component initial, final = 0.121308 3.99971e-10 Final line search alpha, max atom move = 1 3.99971e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.494 | 16.494 | 16.494 | 0.0 | 92.86 Neigh | 0.29363 | 0.29363 | 0.29363 | 0.0 | 1.65 Comm | 0.32374 | 0.32374 | 0.32374 | 0.0 | 1.82 Output | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.00 Modify | 0.0024254 | 0.0024254 | 0.0024254 | 0.0 | 0.01 Other | | 0.6481 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 2258088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2258088 -197.93445 -197.93445 -8.8018813 31.717549 -11.609665 -46.513528 -197.93445 0 2258100 -197.93471 -197.93471 -5.7145058 -8.4503207 -9.7194113 1.0262146 -197.93471 0 2258200 -197.93477 -197.93477 0.80092663 0.35536815 0.65274938 1.3946624 -197.93477 0 2258300 -197.93477 -197.93477 0.19076435 0.21872858 0.065832995 0.28773146 -197.93477 0 2258400 -197.93477 -197.93477 0.15914799 0.02329239 0.10115222 0.35299936 -197.93477 0 2258500 -197.93477 -197.93477 0.027611821 -0.01362183 0.042515481 0.053941812 -197.93477 0 2258600 -197.93477 -197.93477 -0.024928537 -0.034750249 -0.046805658 0.0067702969 -197.93477 0 2258700 -197.93477 -197.93477 -0.010439626 -0.0066163467 -0.015989817 -0.0087127143 -197.93477 0 2258733 -197.93477 -197.93477 0.005698331 0.011544393 0.014509682 -0.0089590812 -197.93477 0 Loop time of 10.1129 on 1 procs for 645 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.934449247 -197.934770861 -197.934770861 Force two-norm initial, final = 0.237132 9.10408e-05 Force max component initial, final = 0.189693 5.9173e-05 Final line search alpha, max atom move = 1 5.9173e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1149 | 9.1149 | 9.1149 | 0.0 | 90.13 Neigh | 0.3114 | 0.3114 | 0.3114 | 0.0 | 3.08 Comm | 0.1802 | 0.1802 | 0.1802 | 0.0 | 1.78 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.009552 | 0.009552 | 0.009552 | 0.0 | 0.09 Other | | 0.4966 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 58 Dangerous builds = 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 : 2258733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2258733 -197.96665 -197.96665 -11.309662 41.817933 -15.212562 -60.534358 -197.96665 0 2258800 -197.96717 -197.96717 0.11953441 -0.41177555 1.2770837 -0.50670493 -197.96717 0 2258900 -197.9672 -197.9672 1.0903482 -0.6346942 4.3811965 -0.47545778 -197.9672 0 2259000 -197.96721 -197.96721 0.12026121 0.10283927 0.060273177 0.19767119 -197.96721 0 2259100 -197.96721 -197.96721 -0.059577685 -0.14056726 -0.10057937 0.062413576 -197.96721 0 2259200 -197.96721 -197.96721 -0.049012793 -0.1358222 -0.16295343 0.15173725 -197.96721 0 2259300 -197.96721 -197.96721 -0.033503892 -0.074186453 -0.084398379 0.058073157 -197.96721 0 2259400 -197.96721 -197.96721 -0.023332752 -0.062634934 -0.054870053 0.047506731 -197.96721 0 2259500 -197.96721 -197.96721 -0.027975856 -0.035944598 -0.030689175 -0.017293797 -197.96721 0 2259600 -197.96721 -197.96721 0.019782542 0.026377253 0.016725795 0.016244578 -197.96721 0 2259700 -197.96721 -197.96721 0.00023882906 -1.3483436e-05 0.00073970693 -9.7363234e-06 -197.96721 0 2259800 -197.96721 -197.96721 9.6666113e-06 4.1732014e-05 -2.138376e-05 8.6515803e-06 -197.96721 0 2259813 -197.96721 -197.96721 6.2423559e-06 1.6578033e-05 -4.7657157e-06 6.9147506e-06 -197.96721 0 Loop time of 17.1023 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.966652385 -197.967206508 -197.967206508 Force two-norm initial, final = 0.309903 2.57749e-07 Force max component initial, final = 0.246849 6.75799e-08 Final line search alpha, max atom move = 0.5 3.379e-08 Iterations, force evaluations = 1080 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.541 | 15.541 | 15.541 | 0.0 | 90.87 Neigh | 0.43666 | 0.43666 | 0.43666 | 0.0 | 2.55 Comm | 0.30303 | 0.30303 | 0.30303 | 0.0 | 1.77 Output | 0.016778 | 0.016778 | 0.016778 | 0.0 | 0.10 Modify | 0.0022593 | 0.0022593 | 0.0022593 | 0.0 | 0.01 Other | | 0.8026 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 2259813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2259813 -198.00483 -198.00483 -13.164311 50.101594 -18.335485 -71.259042 -198.00483 0 2259900 -198.00557 -198.00557 -2.1746683 -1.2065616 -4.0983216 -1.2191216 -198.00557 0 2260000 -198.0056 -198.0056 -1.6753861 -3.1493122 -0.30787183 -1.5689742 -198.0056 0 2260100 -198.00561 -198.00561 0.79807698 -0.49787127 -0.041420268 2.9335225 -198.00561 0 2260200 -198.00561 -198.00561 0.42026625 0.26543273 0.4163918 0.57897421 -198.00561 0 2260300 -198.00561 -198.00561 0.14883215 0.078520305 0.068848794 0.29912736 -198.00561 0 2260400 -198.00561 -198.00561 0.13058601 0.06815605 0.092896542 0.23070543 -198.00561 0 2260500 -198.00561 -198.00561 0.13379479 0.085225854 0.10041738 0.21574112 -198.00561 0 2260600 -198.00561 -198.00561 -0.041936878 -0.039738251 -0.083938193 -0.00213419 -198.00561 0 2260700 -198.00561 -198.00561 0.0047475048 0.0032280149 0.0061609264 0.0048535731 -198.00561 0 2260800 -198.00561 -198.00561 0.0026594048 0.0030614028 0.0036228067 0.001294005 -198.00561 0 2260900 -198.00561 -198.00561 -3.3555712e-05 0.0010578918 0.00060299896 -0.0017615579 -198.00561 0 2261000 -198.00561 -198.00561 -1.2270594e-07 6.3718968e-08 -3.2968985e-07 -1.0214693e-07 -198.00561 0 2261100 -198.00561 -198.00561 -1.9069186e-09 -5.1161479e-10 -4.1664338e-09 -1.0427072e-09 -198.00561 0 2261162 -198.00561 -198.00561 -2.4948604e-09 1.6260927e-09 -1.0355708e-08 1.2450337e-09 -198.00561 0 Loop time of 21.7768 on 1 procs for 1349 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.004832428 -198.005606943 -198.005606943 Force two-norm initial, final = 0.3671 4.31721e-11 Force max component initial, final = 0.290548 4.22242e-11 Final line search alpha, max atom move = 1 4.22242e-11 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.599 | 19.599 | 19.599 | 0.0 | 90.00 Neigh | 0.94333 | 0.94333 | 0.94333 | 0.0 | 4.33 Comm | 0.38661 | 0.38661 | 0.38661 | 0.0 | 1.78 Output | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.00 Modify | 0.0028365 | 0.0028365 | 0.0028365 | 0.0 | 0.01 Other | | 0.8445 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 224 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2261162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2261162 -198.04664 -198.04664 -14.962981 54.143519 -21.474695 -77.557767 -198.04664 0 2261200 -198.04748 -198.04748 -0.20425405 -3.504049 1.8557745 1.0355123 -198.04748 0 2261300 -198.04756 -198.04756 -0.82728799 -0.63948666 -3.2265132 1.3841359 -198.04756 0 2261400 -198.04758 -198.04758 0.24611192 0.29713593 0.38319771 0.058002121 -198.04758 0 2261500 -198.04759 -198.04759 0.0080792247 -0.013324719 -0.1183473 0.1559097 -198.04759 0 2261600 -198.04759 -198.04759 0.030040682 0.095023284 -0.055039061 0.050137822 -198.04759 0 2261700 -198.04759 -198.04759 0.024490758 0.06409912 0.018550112 -0.0091769576 -198.04759 0 2261800 -198.04759 -198.04759 0.020910913 0.018637221 0.02127324 0.022822279 -198.04759 0 2261900 -198.04759 -198.04759 0.018993584 0.031988104 0.0070410442 0.017951604 -198.04759 0 2262000 -198.04759 -198.04759 -0.00044158768 3.9917976e-06 -0.00071223315 -0.0006165217 -198.04759 0 2262018 -198.04759 -198.04759 0.00010625058 8.7378631e-05 0.00012994769 0.00010142542 -198.04759 0 Loop time of 13.9808 on 1 procs for 856 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.046642819 -198.047585374 -198.047585374 Force two-norm initial, final = 0.399982 1.09194e-06 Force max component initial, final = 0.31619 5.29779e-07 Final line search alpha, max atom move = 1 5.29779e-07 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.512 | 12.512 | 12.512 | 0.0 | 89.50 Neigh | 0.63918 | 0.63918 | 0.63918 | 0.0 | 4.57 Comm | 0.28159 | 0.28159 | 0.28159 | 0.0 | 2.01 Output | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.00 Modify | 0.001853 | 0.001853 | 0.001853 | 0.0 | 0.01 Other | | 0.5453 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 185 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 : 2262018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2262018 -198.08922 -198.08922 -13.299435 57.457968 -22.909085 -74.447187 -198.08922 0 2262100 -198.09012 -198.09012 -0.50539375 1.1690586 -5.4581515 2.7729117 -198.09012 0 2262200 -198.09015 -198.09015 -0.46271012 -0.29074361 -2.0390567 0.94166997 -198.09015 0 2262300 -198.09017 -198.09017 0.7359518 0.87562709 0.81862968 0.51359862 -198.09017 0 2262400 -198.09017 -198.09017 0.031480438 0.1162923 -0.036602156 0.014751163 -198.09017 0 2262500 -198.09017 -198.09017 0.088088429 0.064884926 0.055522557 0.1438578 -198.09017 0 2262600 -198.09017 -198.09017 0.16056567 0.069588763 0.1053362 0.30677204 -198.09017 0 2262700 -198.09017 -198.09017 0.092942306 0.069482103 0.057991275 0.15135354 -198.09017 0 2262800 -198.09017 -198.09017 0.081088023 0.11036111 0.11771508 0.015187868 -198.09017 0 2262900 -198.09017 -198.09017 0.034338844 0.0090898462 0.076781529 0.017145155 -198.09017 0 2263000 -198.09017 -198.09017 0.002473509 0.0039938922 0.0018542233 0.0015724114 -198.09017 0 2263100 -198.09017 -198.09017 -0.00048850927 -0.00064440299 3.1098702e-06 -0.00082423469 -198.09017 0 2263200 -198.09017 -198.09017 3.8884124e-07 2.260392e-05 -2.3434963e-05 1.9975662e-06 -198.09017 0 2263255 -198.09017 -198.09017 -1.7049478e-06 -1.8428179e-06 -1.5333902e-06 -1.7386352e-06 -198.09017 0 Loop time of 19.9557 on 1 procs for 1237 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.089215444 -198.090169379 -198.090169379 Force two-norm initial, final = 0.39919 1.21006e-08 Force max component initial, final = 0.303462 7.5082e-09 Final line search alpha, max atom move = 1 7.5082e-09 Iterations, force evaluations = 1237 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.187 | 18.187 | 18.187 | 0.0 | 91.13 Neigh | 0.77624 | 0.77624 | 0.77624 | 0.0 | 3.89 Comm | 0.30106 | 0.30106 | 0.30106 | 0.0 | 1.51 Output | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.00 Modify | 0.010741 | 0.010741 | 0.010741 | 0.0 | 0.05 Other | | 0.6805 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 232 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 : 2263255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2263255 -198.12893 -198.12893 -11.739157 56.550584 -23.574246 -68.193809 -198.12893 0 2263300 -198.12969 -198.12969 0.4791947 -0.52110278 1.5569019 0.40178499 -198.12969 0 2263400 -198.12976 -198.12976 0.4910841 0.69500296 1.0910156 -0.31276629 -198.12976 0 2263500 -198.12976 -198.12976 1.0763095 0.95971558 0.95479282 1.31442 -198.12976 0 2263600 -198.12976 -198.12976 0.15235894 0.075343341 0.083074896 0.29865858 -198.12976 0 2263700 -198.12976 -198.12976 -0.38487791 -0.47762512 -0.56820332 -0.1088053 -198.12976 0 2263800 -198.12976 -198.12976 0.089921008 0.09557622 0.070269026 0.10391778 -198.12976 0 2263900 -198.12976 -198.12976 0.063630691 0.11816902 0.121386 -0.048662953 -198.12976 0 2264000 -198.12976 -198.12976 -0.0094158056 -0.0033589239 0.038742514 -0.063631007 -198.12976 0 2264100 -198.12977 -198.12977 0.02701016 0.027486706 0.015283584 0.038260191 -198.12977 0 2264200 -198.12977 -198.12977 0.014576757 0.008233431 0.012876429 0.022620411 -198.12977 0 2264300 -198.12977 -198.12977 0.0040661683 0.00025033424 0.0087101908 0.0032379797 -198.12977 0 2264400 -198.12977 -198.12977 -0.013025216 -0.01861705 -0.017116984 -0.0033416154 -198.12977 0 2264500 -198.12977 -198.12977 0.00024233911 -0.003006555 0.00094423282 0.0027893395 -198.12977 0 2264529 -198.12977 -198.12977 -0.0047532724 -0.00877926 -0.0080493004 0.0025687431 -198.12977 0 Loop time of 20.1745 on 1 procs for 1274 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.12892886 -198.12976502 -198.12976502 Force two-norm initial, final = 0.377869 5.82832e-05 Force max component initial, final = 0.277935 3.57649e-05 Final line search alpha, max atom move = 1 3.57649e-05 Iterations, force evaluations = 1274 2548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.328 | 18.328 | 18.328 | 0.0 | 90.85 Neigh | 0.57074 | 0.57074 | 0.57074 | 0.0 | 2.83 Comm | 0.40651 | 0.40651 | 0.40651 | 0.0 | 2.01 Output | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.00 Modify | 0.010785 | 0.010785 | 0.010785 | 0.0 | 0.05 Other | | 0.858 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 2264529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2264529 -198.16194 -198.16194 -10.507865 50.771744 -23.781496 -58.513843 -198.16194 0 2264600 -198.16249 -198.16249 -3.0218653 -4.6171394 -5.328481 0.88002464 -198.16249 0 2264700 -198.16252 -198.16252 0.67873865 1.0028248 0.33402558 0.6993656 -198.16252 0 2264800 -198.16253 -198.16253 -0.29269033 -0.27578055 -0.053808055 -0.5484824 -198.16253 0 2264900 -198.16253 -198.16253 0.018717499 -0.24155638 0.0073298203 0.29037906 -198.16253 0 2265000 -198.16253 -198.16253 -0.10385526 -0.16633455 -0.2184675 0.073236258 -198.16253 0 2265100 -198.16253 -198.16253 -0.080789054 -0.18264656 -0.14434913 0.084628528 -198.16253 0 2265200 -198.16253 -198.16253 -0.076856698 -0.15083724 -0.18010672 0.10037386 -198.16253 0 2265300 -198.16253 -198.16253 -0.029511813 -0.012443928 -0.013319678 -0.062771832 -198.16253 0 2265400 -198.16253 -198.16253 -0.022294866 -0.0059313802 0.021575819 -0.082529036 -198.16253 0 2265500 -198.16253 -198.16253 0.0025670027 -0.0085242392 0.0034090997 0.012816148 -198.16253 0 2265600 -198.16253 -198.16253 7.6093212e-05 -3.0677651e-05 0.000100999 0.00015795829 -198.16253 0 2265700 -198.16253 -198.16253 -0.0024406013 -0.0048049895 -0.00091425179 -0.0016025626 -198.16253 0 2265800 -198.16253 -198.16253 1.6809245e-05 7.0668512e-06 -2.3043063e-05 6.6403946e-05 -198.16253 0 2265900 -198.16253 -198.16253 -5.5329773e-08 1.6814176e-06 -1.5238567e-06 -3.2355016e-07 -198.16253 0 2265920 -198.16253 -198.16253 -7.5439222e-06 2.3520827e-06 -1.033102e-05 -1.4652829e-05 -198.16253 0 Loop time of 22.7239 on 1 procs for 1391 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.161935822 -198.162534462 -198.162534462 Force two-norm initial, final = 0.333578 7.68277e-08 Force max component initial, final = 0.238455 5.97212e-08 Final line search alpha, max atom move = 1 5.97212e-08 Iterations, force evaluations = 1391 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.226 | 20.226 | 20.226 | 0.0 | 89.01 Neigh | 1.28 | 1.28 | 1.28 | 0.0 | 5.63 Comm | 0.41297 | 0.41297 | 0.41297 | 0.0 | 1.82 Output | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.00 Modify | 0.003006 | 0.003006 | 0.003006 | 0.0 | 0.01 Other | | 0.8014 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 293 Dangerous builds = 234 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2265920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2265920 -198.18436 -198.18436 -7.5461595 40.435595 -22.113213 -40.960861 -198.18436 0 2266000 -198.18465 -198.18465 0.53296156 0.49908335 1.1563455 -0.05654412 -198.18465 0 2266100 -198.18466 -198.18466 -0.91381252 -4.1197186 1.1015227 0.27675836 -198.18466 0 2266200 -198.18466 -198.18466 -0.17973761 -0.18016454 -0.32752869 -0.031519592 -198.18466 0 2266300 -198.18466 -198.18466 0.023670502 -0.048590147 -0.054463645 0.1740653 -198.18466 0 2266400 -198.18466 -198.18466 0.18213904 0.092977179 0.097241126 0.35619883 -198.18466 0 2266500 -198.18466 -198.18466 0.12895859 0.08696801 0.084861342 0.21504641 -198.18466 0 2266600 -198.18466 -198.18466 0.013948555 -0.027047054 -0.030389435 0.099282156 -198.18466 0 2266700 -198.18466 -198.18466 -0.048553274 -0.1179199 -0.094538999 0.066799076 -198.18466 0 2266800 -198.18466 -198.18466 0.07342491 0.1829681 0.018325538 0.018981093 -198.18466 0 2266900 -198.18466 -198.18466 0.058485863 0.12578357 0.082742407 -0.03306839 -198.18466 0 2267000 -198.18466 -198.18466 0.079821623 0.093802064 0.11424861 0.031414191 -198.18466 0 2267100 -198.18466 -198.18466 0.027532823 0.091442447 -0.27663464 0.26779066 -198.18466 0 2267200 -198.18466 -198.18466 0.10264889 -0.19293767 0.21903927 0.28184507 -198.18466 0 2267300 -198.18466 -198.18466 0.12101148 0.093471539 0.04100733 0.22855557 -198.18466 0 2267400 -198.18466 -198.18466 -0.10131916 -0.055801436 -0.05447533 -0.19368071 -198.18466 0 2267500 -198.18466 -198.18466 -0.094077083 -0.056665195 -0.052415114 -0.17315094 -198.18466 0 2267600 -198.18466 -198.18466 -0.078095758 -0.043345418 -0.052846338 -0.13809552 -198.18466 0 2267700 -198.18466 -198.18466 -0.0085537679 0.007125944 0.041282429 -0.074069677 -198.18466 0 2267800 -198.18466 -198.18466 0.01110455 0.0094819412 0.0052736494 0.018558059 -198.18466 0 2267900 -198.18466 -198.18466 0.10185457 0.048625764 0.062585891 0.19435207 -198.18466 0 2268000 -198.18466 -198.18466 0.087846189 0.059768037 0.05059292 0.15317761 -198.18466 0 2268100 -198.18466 -198.18466 -0.0094307733 0.0054787852 0.005213983 -0.038985088 -198.18466 0 2268200 -198.18466 -198.18466 0.037355773 0.075613328 0.015013049 0.021440942 -198.18466 0 2268300 -198.18466 -198.18466 -0.0027911453 0.0034183516 -0.0043097208 -0.0074820666 -198.18466 0 2268400 -198.18466 -198.18466 0.00051049077 0.00014471078 0.00050254736 0.00088421418 -198.18466 0 2268500 -198.18466 -198.18466 9.5598775e-09 6.4140934e-08 -5.0585165e-08 1.5123864e-08 -198.18466 0 2268600 -198.18466 -198.18466 5.047928e-09 -1.6865937e-08 -5.0291958e-09 3.7038917e-08 -198.18466 0 2268623 -198.18466 -198.18466 -1.7385318e-09 -2.6882196e-09 -5.8393538e-10 -1.9434405e-09 -198.18466 0 Loop time of 41.948 on 1 procs for 2703 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184360504 -198.184664394 -198.184664394 Force two-norm initial, final = 0.253339 1.65062e-11 Force max component initial, final = 0.166907 1.09503e-11 Final line search alpha, max atom move = 1 1.09503e-11 Iterations, force evaluations = 2703 5404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.231 | 39.231 | 39.231 | 0.0 | 93.52 Neigh | 0.43258 | 0.43258 | 0.43258 | 0.0 | 1.03 Comm | 0.67776 | 0.67776 | 0.67776 | 0.0 | 1.62 Output | 0.0012491 | 0.0012491 | 0.0012491 | 0.0 | 0.00 Modify | 0.0055814 | 0.0055814 | 0.0055814 | 0.0 | 0.01 Other | | 1.6 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 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 : 2268623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2268623 -198.19304 -198.19304 -1.6228802 28.215833 -19.377229 -13.707245 -198.19304 0 2268700 -198.19311 -198.19311 0.60747201 2.2240193 0.19102075 -0.59262402 -198.19311 0 2268800 -198.19311 -198.19311 0.51848837 0.20081127 0.12746343 1.2271904 -198.19311 0 2268900 -198.19311 -198.19311 0.36407431 0.15666017 0.18392952 0.75163325 -198.19311 0 2269000 -198.19311 -198.19311 -0.049567951 -0.15905955 0.098664605 -0.088308904 -198.19311 0 2269100 -198.19311 -198.19311 -0.023727355 -0.019987166 -0.022950014 -0.028244884 -198.19311 0 2269200 -198.19311 -198.19311 -0.0056949076 -0.0072860844 -0.00383242 -0.0059662184 -198.19311 0 2269300 -198.19311 -198.19311 -0.021060623 -0.03571982 -0.0010245901 -0.026437459 -198.19311 0 2269390 -198.19311 -198.19311 -9.1974765e-06 -3.044766e-05 9.8106329e-06 -6.9554024e-06 -198.19311 0 Loop time of 12.0952 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.193041219 -198.193112962 -198.193112962 Force two-norm initial, final = 0.150861 4.72354e-07 Force max component initial, final = 0.114965 1.24037e-07 Final line search alpha, max atom move = 0.5 6.20186e-08 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.93 | 10.93 | 10.93 | 0.0 | 90.36 Neigh | 0.36564 | 0.36564 | 0.36564 | 0.0 | 3.02 Comm | 0.21665 | 0.21665 | 0.21665 | 0.0 | 1.79 Output | 0.0085213 | 0.0085213 | 0.0085213 | 0.0 | 0.07 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.01 Other | | 0.5732 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 94 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 : 2269390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2269390 -198.18599 -198.18599 1.6434057 10.921807 -15.947071 9.9554808 -198.18599 0 2269400 -198.18601 -198.18601 -0.85374449 -7.4692496 2.6582227 2.2497934 -198.18601 0 2269500 -198.18602 -198.18602 -0.28475717 -0.62924017 -0.49725661 0.27222526 -198.18602 0 2269600 -198.18602 -198.18602 -0.11408689 -0.22109444 -0.27916783 0.1580016 -198.18602 0 2269700 -198.18602 -198.18602 -0.033180862 -0.058826684 -0.079024163 0.038308262 -198.18602 0 2269800 -198.18602 -198.18602 0.12409603 -0.58659381 0.35865537 0.60022654 -198.18602 0 2269900 -198.18602 -198.18602 -0.0025425569 -0.0027320748 -0.0023788535 -0.0025167425 -198.18602 0 2270000 -198.18602 -198.18602 0.0067852832 -0.0083500584 -0.004414245 0.033120153 -198.18602 0 2270100 -198.18602 -198.18602 0.0074273064 0.0004264974 0.024732512 -0.0028770902 -198.18602 0 2270200 -198.18602 -198.18602 -0.0029225321 -0.00020968376 -0.0055358715 -0.003022041 -198.18602 0 2270300 -198.18602 -198.18602 -0.00044903941 -0.00068669514 0.00011197706 -0.00077240013 -198.18602 0 2270386 -198.18602 -198.18602 0.00034061537 0.00066470582 0.0003298211 2.7319194e-05 -198.18602 0 Loop time of 15.3194 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 = -198.18598775 -198.186022193 -198.186022193 Force two-norm initial, final = 0.089365 3.60997e-06 Force max component initial, final = 0.0649809 2.7084e-06 Final line search alpha, max atom move = 1 2.7084e-06 Iterations, force evaluations = 996 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.315 | 14.315 | 14.315 | 0.0 | 93.44 Neigh | 0.10178 | 0.10178 | 0.10178 | 0.0 | 0.66 Comm | 0.23839 | 0.23839 | 0.23839 | 0.0 | 1.56 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.0020323 | 0.0020323 | 0.0020323 | 0.0 | 0.01 Other | | 0.662 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 2270386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2270386 -198.16298 -198.16298 8.0831279 -5.455412 -11.806638 41.511434 -198.16298 0 2270400 -198.16319 -198.16319 4.0663974 -4.3495382 -3.7558814 20.304612 -198.16319 0 2270500 -198.16325 -198.16325 1.4614875 0.2137378 2.6720701 1.4986547 -198.16325 0 2270600 -198.16326 -198.16326 -0.75911718 -1.3502739 0.68149267 -1.6085703 -198.16326 0 2270700 -198.16326 -198.16326 0.17308198 0.075284256 0.24568717 0.19827453 -198.16326 0 2270800 -198.16326 -198.16326 -0.0055629068 0.015707525 0.028816813 -0.061213058 -198.16326 0 2270900 -198.16326 -198.16326 0.020314063 0.0065881715 0.0413098 0.013044218 -198.16326 0 2271000 -198.16326 -198.16326 -0.0082623568 -0.0064200283 0.0017875283 -0.02015457 -198.16326 0 2271100 -198.16326 -198.16326 -0.00022844008 7.4090646e-05 -0.00022197372 -0.00053743718 -198.16326 0 2271200 -198.16326 -198.16326 5.1501092e-06 5.439229e-05 -0.0001018807 6.293874e-05 -198.16326 0 2271300 -198.16326 -198.16326 5.2992745e-08 1.8437204e-09 9.864234e-08 5.8492175e-08 -198.16326 0 2271376 -198.16326 -198.16326 -5.967847e-10 -8.1062098e-10 -5.9582216e-10 -3.8391097e-10 -198.16326 0 Loop time of 15.814 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.162980636 -198.16326197 -198.16326197 Force two-norm initial, final = 0.180452 6.75023e-12 Force max component initial, final = 0.169153 3.30356e-12 Final line search alpha, max atom move = 1 3.30356e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.508 | 14.508 | 14.508 | 0.0 | 91.74 Neigh | 0.57793 | 0.57793 | 0.57793 | 0.0 | 3.65 Comm | 0.2062 | 0.2062 | 0.2062 | 0.0 | 1.30 Output | 0.01264 | 0.01264 | 0.01264 | 0.0 | 0.08 Modify | 0.0020981 | 0.0020981 | 0.0020981 | 0.0 | 0.01 Other | | 0.507 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 156 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 : 2271376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2271376 -198.12561 -198.12561 12.901607 -21.392747 -8.0426977 68.140264 -198.12561 0 2271400 -198.12616 -198.12616 12.067162 9.7448413 10.540412 15.916234 -198.12616 0 2271500 -198.12629 -198.12629 -2.538906 -1.2887511 -0.85621898 -5.4717479 -198.12629 0 2271600 -198.12632 -198.12632 -0.61769913 -0.3532405 -0.56768892 -0.93216798 -198.12632 0 2271700 -198.12634 -198.12634 0.36747696 0.55208901 0.53463329 0.015708591 -198.12634 0 2271800 -198.12634 -198.12634 -0.17756254 -0.34447087 -0.33999887 0.1517821 -198.12634 0 2271900 -198.12634 -198.12634 -0.10131543 -0.25175059 -0.23973098 0.18753528 -198.12634 0 2272000 -198.12634 -198.12634 -0.01264704 0.076343809 -0.23304582 0.11876089 -198.12634 0 2272100 -198.12634 -198.12634 0.0022702806 -0.010654588 0.029022629 -0.011557198 -198.12634 0 2272200 -198.12634 -198.12634 -0.0036682053 0.00015827288 -0.017231398 0.0060685086 -198.12634 0 2272300 -198.12634 -198.12634 -0.003674222 -0.0085126107 -0.012513048 0.010002993 -198.12634 0 2272400 -198.12634 -198.12634 -0.00091273738 -0.0092988473 0.0066603865 -9.9751292e-05 -198.12634 0 2272413 -198.12634 -198.12634 0.0011111197 0.004169314 0.0058390472 -0.0066750022 -198.12634 0 Loop time of 17.4436 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.125610342 -198.126336644 -198.126336644 Force two-norm initial, final = 0.297926 4.53999e-05 Force max component initial, final = 0.277682 2.71977e-05 Final line search alpha, max atom move = 1 2.71977e-05 Iterations, force evaluations = 1037 2073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.95 | 14.95 | 14.95 | 0.0 | 85.71 Neigh | 1.2861 | 1.2861 | 1.2861 | 0.0 | 7.37 Comm | 0.42445 | 0.42445 | 0.42445 | 0.0 | 2.43 Output | 0.00054526 | 0.00054526 | 0.00054526 | 0.0 | 0.00 Modify | 0.018508 | 0.018508 | 0.018508 | 0.0 | 0.11 Other | | 0.7639 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 342 Dangerous builds = 291 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2272413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2272413 -198.07709 -198.07709 15.718593 -36.976693 -4.4950099 88.627481 -198.07709 0 2272500 -198.07828 -198.07828 -0.57954793 -0.46085021 -0.72074771 -0.55704586 -198.07828 0 2272600 -198.07832 -198.07832 -0.0018841424 0.65567209 -0.74325924 0.081934726 -198.07832 0 2272700 -198.07834 -198.07834 0.62732685 -1.3495796 1.1591861 2.0723741 -198.07834 0 2272800 -198.07834 -198.07834 0.12896118 -0.01532324 0.11534866 0.28685813 -198.07834 0 2272900 -198.07834 -198.07834 0.39041317 0.19329258 0.12131854 0.85662839 -198.07834 0 2273000 -198.07834 -198.07834 0.29959099 0.086023113 0.11506136 0.6976885 -198.07834 0 2273100 -198.07834 -198.07834 0.33088353 0.13040357 0.11727921 0.7449678 -198.07834 0 2273200 -198.07834 -198.07834 0.27797013 0.10716217 0.10629236 0.62045584 -198.07834 0 2273300 -198.07834 -198.07834 0.17273803 0.079611407 0.079730464 0.35887221 -198.07834 0 2273400 -198.07834 -198.07834 0.13743859 0.067981118 0.067732629 0.27660204 -198.07834 0 2273500 -198.07834 -198.07834 -0.088696939 -0.050840761 -0.050978226 -0.16427183 -198.07834 0 2273600 -198.07834 -198.07834 -0.072178776 -0.042827563 -0.042681674 -0.13102709 -198.07834 0 2273700 -198.07834 -198.07834 -0.055605022 -0.028786591 -0.02870269 -0.10932579 -198.07834 0 2273800 -198.07834 -198.07834 -0.056701246 -0.041832643 -0.041919049 -0.086352047 -198.07834 0 2273900 -198.07834 -198.07834 0.0019115 -0.0032038503 0.0071159386 0.0018224116 -198.07834 0 2274000 -198.07834 -198.07834 6.7741003e-05 0.0020453447 0.0010001518 -0.0028422735 -198.07834 0 2274100 -198.07834 -198.07834 -0.00011392108 -0.0029624258 0.0028272049 -0.00020654233 -198.07834 0 2274177 -198.07834 -198.07834 5.042533e-07 -3.0524496e-06 5.0285429e-06 -4.6333335e-07 -198.07834 0 Loop time of 27.8139 on 1 procs for 1764 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.077089192 -198.078341597 -198.078341597 Force two-norm initial, final = 0.398275 1.08171e-06 Force max component initial, final = 0.361213 2.47244e-07 Final line search alpha, max atom move = 0.5 1.23622e-07 Iterations, force evaluations = 1764 3527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.485 | 25.485 | 25.485 | 0.0 | 91.63 Neigh | 0.80015 | 0.80015 | 0.80015 | 0.0 | 2.88 Comm | 0.55764 | 0.55764 | 0.55764 | 0.0 | 2.00 Output | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.00 Modify | 0.0037079 | 0.0037079 | 0.0037079 | 0.0 | 0.01 Other | | 0.9664 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 192 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 : 2274177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2274177 -198.02141 -198.02141 17.053374 -49.55433 -0.55429008 101.26874 -198.02141 0 2274200 -198.02277 -198.02277 11.045873 14.827461 7.6381297 10.672027 -198.02277 0 2274300 -198.02299 -198.02299 -2.5145073 -1.3046512 -1.5925995 -4.6462712 -198.02299 0 2274400 -198.02302 -198.02302 -1.5156016 -2.540948 -1.0653801 -0.94047658 -198.02302 0 2274500 -198.02303 -198.02303 -0.95889478 -3.061614 -1.3366531 1.5215827 -198.02303 0 2274600 -198.02303 -198.02303 -0.15520187 -0.28076456 -0.18968712 0.0048460793 -198.02303 0 2274700 -198.02303 -198.02303 -0.13898876 -0.25577854 -0.27464725 0.11345951 -198.02303 0 2274800 -198.02303 -198.02303 -0.10458347 -0.22143544 -0.2036781 0.11136312 -198.02303 0 2274900 -198.02303 -198.02303 0.043101553 0.030641965 0.0045112205 0.094151475 -198.02303 0 2275000 -198.02303 -198.02303 0.074650985 0.064430563 0.070403328 0.089119064 -198.02303 0 2275100 -198.02303 -198.02303 -0.050799714 -0.012080099 0.021556052 -0.16187509 -198.02303 0 2275200 -198.02303 -198.02303 -0.077378076 -0.051234136 -0.015481238 -0.16541885 -198.02303 0 2275300 -198.02303 -198.02303 -0.0015434825 -0.0012645823 -0.0037752256 0.00040936053 -198.02303 0 2275400 -198.02303 -198.02303 0.00055490186 0.0011456585 0.00084849441 -0.00032944733 -198.02303 0 2275500 -198.02303 -198.02303 -0.0016607595 -0.0034256038 -0.0010440566 -0.00051261823 -198.02303 0 2275574 -198.02303 -198.02303 0.00046801529 0.00028962412 0.00056442322 0.00054999852 -198.02303 0 Loop time of 22.4809 on 1 procs for 1397 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.021409672 -198.023029088 -198.023029088 Force two-norm initial, final = 0.466934 3.48203e-06 Force max component initial, final = 0.412769 2.30077e-06 Final line search alpha, max atom move = 1 2.30077e-06 Iterations, force evaluations = 1397 2793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.282 | 20.282 | 20.282 | 0.0 | 90.22 Neigh | 0.95401 | 0.95401 | 0.95401 | 0.0 | 4.24 Comm | 0.45029 | 0.45029 | 0.45029 | 0.0 | 2.00 Output | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.00 Modify | 0.0028696 | 0.0028696 | 0.0028696 | 0.0 | 0.01 Other | | 0.7915 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 223 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2275574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2275574 -197.96257 -197.96257 20.836375 -52.643057 1.1245726 114.02761 -197.96257 0 2275600 -197.96424 -197.96424 -2.0188896 2.5025177 -8.9696451 0.41045859 -197.96424 0 2275700 -197.96438 -197.96438 2.1428078 4.3685784 -0.92322464 2.9830696 -197.96438 0 2275800 -197.96441 -197.96441 0.11336803 -0.13772414 0.17191553 0.30591271 -197.96441 0 2275900 -197.96442 -197.96442 -0.16107079 -0.44438684 0.28774003 -0.32656558 -197.96442 0 2276000 -197.96442 -197.96442 0.1188822 0.18208997 0.17656752 -0.0020108811 -197.96442 0 2276100 -197.96442 -197.96442 0.060097311 0.025198659 -0.017982886 0.17307616 -197.96442 0 2276200 -197.96442 -197.96442 -0.23386608 -0.14257925 -0.10523739 -0.45378161 -197.96442 0 2276300 -197.96442 -197.96442 -0.10204239 -0.17604882 -0.23559071 0.10551234 -197.96442 0 2276400 -197.96442 -197.96442 -0.06261772 -0.12829442 -0.1113231 0.05176436 -197.96442 0 2276500 -197.96442 -197.96442 -0.060467831 -0.11453121 -0.12883597 0.061963684 -197.96442 0 2276600 -197.96442 -197.96442 -0.050026296 -0.11374306 -0.096543798 0.060207969 -197.96442 0 2276700 -197.96442 -197.96442 0.042745208 0.0836125 0.071817275 -0.027194152 -197.96442 0 2276800 -197.96442 -197.96442 0.031436048 0.057119817 0.060246553 -0.023058225 -197.96442 0 2276900 -197.96442 -197.96442 0.022270929 0.04431512 0.044189449 -0.021691783 -197.96442 0 2277000 -197.96442 -197.96442 0.0084867216 0.0080850284 0.0082072749 0.0091678614 -197.96442 0 2277100 -197.96442 -197.96442 0.020684279 0.020363323 0.014289977 0.027399537 -197.96442 0 2277200 -197.96442 -197.96442 0.0065412026 0.0052370557 0.0056741425 0.0087124097 -197.96442 0 2277300 -197.96442 -197.96442 6.6449772e-05 -0.0015924455 0.001920264 -0.00012846914 -197.96442 0 2277342 -197.96442 -197.96442 1.1719083e-06 3.5471184e-07 4.9677318e-06 -1.8067186e-06 -197.96442 0 Loop time of 28.2253 on 1 procs for 1768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.962567228 -197.964420685 -197.964420685 Force two-norm initial, final = 0.519641 1.16512e-06 Force max component initial, final = 0.464851 2.09268e-07 Final line search alpha, max atom move = 0.5 1.04634e-07 Iterations, force evaluations = 1768 3536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.693 | 25.693 | 25.693 | 0.0 | 91.03 Neigh | 0.89987 | 0.89987 | 0.89987 | 0.0 | 3.19 Comm | 0.48757 | 0.48757 | 0.48757 | 0.0 | 1.73 Output | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.00 Modify | 0.011951 | 0.011951 | 0.011951 | 0.0 | 0.04 Other | | 1.132 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 225 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2277342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2277342 -197.90427 -197.90427 19.599802 -56.077252 3.1816388 111.69502 -197.90427 0 2277400 -197.90591 -197.90591 6.0988773 4.0161609 3.287815 10.992656 -197.90591 0 2277500 -197.90605 -197.90605 -4.1790432 -4.7220899 -3.3446553 -4.4703842 -197.90605 0 2277600 -197.90607 -197.90607 -0.44320952 0.0057736848 -0.39865441 -0.93674783 -197.90607 0 2277700 -197.90607 -197.90607 0.067106925 -0.088658015 0.10088306 0.18909573 -197.90607 0 2277800 -197.90607 -197.90607 -0.051384275 0.42545303 -0.024984362 -0.5546215 -197.90607 0 2277900 -197.90607 -197.90607 -0.086767394 -0.11395818 -0.10007011 -0.046273892 -197.90607 0 2278000 -197.90607 -197.90607 -0.10638501 -0.19308641 -0.17792 0.051851389 -197.90607 0 2278100 -197.90607 -197.90607 0.011157242 -0.0096524588 -0.0052691537 0.048393339 -197.90607 0 2278200 -197.90607 -197.90607 0.11310027 0.028600183 0.057206949 0.25349367 -197.90607 0 2278300 -197.90607 -197.90607 0.097718696 0.050703338 0.042127094 0.20032566 -197.90607 0 2278400 -197.90607 -197.90607 -0.02132922 -0.044560157 -0.016838559 -0.0025889432 -197.90607 0 2278500 -197.90607 -197.90607 -0.063407119 -0.042517198 -0.050175479 -0.097528681 -197.90607 0 2278600 -197.90607 -197.90607 -0.070904297 -0.042166208 -0.052478833 -0.11806785 -197.90607 0 2278700 -197.90607 -197.90607 -0.052887801 -0.042227824 -0.042350162 -0.074085417 -197.90607 0 2278800 -197.90607 -197.90607 -0.0074211612 -0.013971126 -0.011246762 0.0029544039 -197.90607 0 2278854 -197.90607 -197.90607 0.0027473931 0.0065110281 0.0047601445 -0.0030289934 -197.90607 0 Loop time of 24.0076 on 1 procs for 1512 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.904273758 -197.906073509 -197.906073509 Force two-norm initial, final = 0.517354 3.83158e-05 Force max component initial, final = 0.455417 2.65596e-05 Final line search alpha, max atom move = 1 2.65596e-05 Iterations, force evaluations = 1512 3024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.941 | 21.941 | 21.941 | 0.0 | 91.39 Neigh | 0.83321 | 0.83321 | 0.83321 | 0.0 | 3.47 Comm | 0.35914 | 0.35914 | 0.35914 | 0.0 | 1.50 Output | 0.0088103 | 0.0088103 | 0.0088103 | 0.0 | 0.04 Modify | 0.0030258 | 0.0030258 | 0.0030258 | 0.0 | 0.01 Other | | 0.8621 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 201 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2278854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2278854 -197.84949 -197.84949 18.833226 -54.713952 4.5216652 106.69197 -197.84949 0 2278900 -197.85087 -197.85087 1.7911165 4.0494944 4.5829322 -3.2590772 -197.85087 0 2279000 -197.85105 -197.85105 3.2303777 2.3519688 2.3272701 5.0118942 -197.85105 0 2279100 -197.85108 -197.85108 0.25237758 0.14958352 1.4236417 -0.8160925 -197.85108 0 2279200 -197.85109 -197.85109 0.029634045 -0.17209952 0.10839664 0.15260502 -197.85109 0 2279300 -197.85109 -197.85109 0.1305509 0.22821123 0.2039865 -0.040545038 -197.85109 0 2279400 -197.85109 -197.85109 0.14932975 0.26410892 0.27970369 -0.095823373 -197.85109 0 2279500 -197.85109 -197.85109 0.084354104 0.17982876 0.16653804 -0.093304485 -197.85109 0 2279600 -197.85109 -197.85109 0.064025374 0.022756146 0.032039232 0.13728074 -197.85109 0 2279700 -197.85109 -197.85109 0.08587447 0.039375056 0.040600849 0.17764751 -197.85109 0 2279800 -197.85109 -197.85109 0.069796131 0.044095276 0.0428251 0.12246802 -197.85109 0 2279900 -197.85109 -197.85109 0.051349837 0.028248282 0.031111501 0.094689728 -197.85109 0 2280000 -197.85109 -197.85109 -0.035171028 0.014894416 0.010317847 -0.13072535 -197.85109 0 2280100 -197.85109 -197.85109 -0.079177396 -0.089949008 -0.089256672 -0.058326509 -197.85109 0 2280200 -197.85109 -197.85109 0.04791032 0.010104873 0.012889561 0.12073653 -197.85109 0 2280300 -197.85109 -197.85109 -0.0010538755 -0.0016490657 -0.00034707769 -0.0011654831 -197.85109 0 2280400 -197.85109 -197.85109 -0.0016115591 -0.0029159315 -0.0023700683 0.00045132259 -197.85109 0 2280500 -197.85109 -197.85109 -3.140974e-05 -5.3830134e-06 -2.6766042e-05 -6.2080164e-05 -197.85109 0 2280600 -197.85109 -197.85109 2.826692e-08 1.8305409e-07 -6.8416876e-08 -2.9836449e-08 -197.85109 0 2280700 -197.85109 -197.85109 2.7021524e-08 -1.68141e-08 6.4946047e-08 3.2932625e-08 -197.85109 0 2280715 -197.85109 -197.85109 1.6119377e-09 1.358176e-09 -3.6692435e-10 3.8445614e-09 -197.85109 0 Loop time of 29.766 on 1 procs for 1861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.84949344 -197.85108674 -197.85108674 Force two-norm initial, final = 0.496358 3.16324e-11 Force max component initial, final = 0.435084 1.56752e-11 Final line search alpha, max atom move = 1 1.56752e-11 Iterations, force evaluations = 1861 3720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.135 | 27.135 | 27.135 | 0.0 | 91.16 Neigh | 1.0145 | 1.0145 | 1.0145 | 0.0 | 3.41 Comm | 0.53805 | 0.53805 | 0.53805 | 0.0 | 1.81 Output | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.00 Modify | 0.012073 | 0.012073 | 0.012073 | 0.0 | 0.04 Other | | 1.065 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 264 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2280715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2280715 -197.80083 -197.80083 15.553671 -51.569132 3.9343271 94.295819 -197.80083 0 2280800 -197.80205 -197.80205 -0.90108893 -1.2822239 -0.33214188 -1.0889011 -197.80205 0 2280900 -197.80207 -197.80207 -0.57054953 -0.4384942 -0.57708264 -0.69607174 -197.80207 0 2281000 -197.80208 -197.80208 0.30176071 0.073323138 0.050903447 0.78105555 -197.80208 0 2281100 -197.80208 -197.80208 -0.037454417 -0.01816923 -0.036289372 -0.057904648 -197.80208 0 2281200 -197.80208 -197.80208 -0.086008217 -0.16373748 -0.10838605 0.014098881 -197.80208 0 2281300 -197.80208 -197.80208 -0.063154088 -0.10386443 -0.11523183 0.029633999 -197.80208 0 2281400 -197.80208 -197.80208 -0.058476878 -0.10534928 -0.10788758 0.037806231 -197.80208 0 2281500 -197.80208 -197.80208 0.00059299115 -0.011949117 -0.0099746788 0.023702769 -197.80208 0 2281600 -197.80208 -197.80208 -0.059778843 -0.11637158 -0.099074721 0.036109769 -197.80208 0 2281700 -197.80208 -197.80208 -0.041340943 -0.075518686 -0.083924319 0.035420176 -197.80208 0 2281770 -197.80208 -197.80208 0.0019670462 0.0025935577 0.0024743781 0.00083320282 -197.80208 0 Loop time of 16.6659 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.800830392 -197.802076682 -197.802076682 Force two-norm initial, final = 0.444878 2.24601e-05 Force max component initial, final = 0.384606 1.05827e-05 Final line search alpha, max atom move = 1 1.05827e-05 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.42 | 15.42 | 15.42 | 0.0 | 92.52 Neigh | 0.38196 | 0.38196 | 0.38196 | 0.0 | 2.29 Comm | 0.23017 | 0.23017 | 0.23017 | 0.0 | 1.38 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.010379 | 0.010379 | 0.010379 | 0.0 | 0.06 Other | | 0.6234 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 2281770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2281770 -197.76021 -197.76021 14.303124 -42.349849 4.1105748 81.148645 -197.76021 0 2281800 -197.76097 -197.76097 -3.935075 -2.0138332 -10.867675 1.076283 -197.76097 0 2281900 -197.76108 -197.76108 2.0694954 2.2654772 2.098074 1.844935 -197.76108 0 2282000 -197.76109 -197.76109 0.82109142 0.73219629 1.3290945 0.40198348 -197.76109 0 2282100 -197.76109 -197.76109 0.087296915 0.14928458 0.12363719 -0.011031027 -197.76109 0 2282200 -197.76109 -197.76109 0.098534919 0.022952122 0.15784075 0.11481188 -197.76109 0 2282300 -197.76109 -197.76109 0.090634589 0.055069823 0.022088405 0.19474554 -197.76109 0 2282400 -197.76109 -197.76109 0.057592606 0.034360752 0.035505126 0.10291194 -197.76109 0 2282500 -197.76109 -197.76109 -0.0085519986 -0.0056620163 -0.0087709819 -0.011222998 -197.76109 0 2282600 -197.76109 -197.76109 -0.025569911 -0.044563664 -0.027545107 -0.00460096 -197.76109 0 2282700 -197.76109 -197.76109 -0.047259055 -0.10260958 -0.096588227 0.057420639 -197.76109 0 2282800 -197.76109 -197.76109 -0.01685912 -0.027415925 -0.028376034 0.0052145991 -197.76109 0 2282900 -197.76109 -197.76109 0.0043808281 0.00071805299 0.0012682939 0.011156137 -197.76109 0 2283000 -197.76109 -197.76109 0.0001173989 0.00028469828 0.00030376757 -0.00023626915 -197.76109 0 2283090 -197.76109 -197.76109 -0.001025419 -0.0010548699 -0.0010722149 -0.00094917225 -197.76109 0 Loop time of 20.8326 on 1 procs for 1320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.760208252 -197.761092779 -197.761092779 Force two-norm initial, final = 0.378927 7.30922e-06 Force max component initial, final = 0.331039 4.3743e-06 Final line search alpha, max atom move = 0.5 2.18715e-06 Iterations, force evaluations = 1320 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.041 | 19.041 | 19.041 | 0.0 | 91.40 Neigh | 0.59001 | 0.59001 | 0.59001 | 0.0 | 2.83 Comm | 0.34302 | 0.34302 | 0.34302 | 0.0 | 1.65 Output | 0.00057197 | 0.00057197 | 0.00057197 | 0.0 | 0.00 Modify | 0.023234 | 0.023234 | 0.023234 | 0.0 | 0.11 Other | | 0.8352 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6899 ave 6899 max 6899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 136 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2283090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2283090 -197.729 -197.729 11.541246 -31.958627 3.9438097 62.638557 -197.729 0 2283100 -197.72939 -197.72939 -8.0489276 0.66093222 -23.73494 -1.072775 -197.72939 0 2283200 -197.72952 -197.72952 0.42429412 -0.33583055 0.39259656 1.2161163 -197.72952 0 2283300 -197.72953 -197.72953 -0.45730825 -0.3833579 -0.22487288 -0.76369399 -197.72953 0 2283400 -197.72953 -197.72953 0.12794284 0.25094643 0.18957559 -0.056693492 -197.72953 0 2283500 -197.72953 -197.72953 0.024977752 0.024582267 0.029913965 0.020437025 -197.72953 0 2283600 -197.72953 -197.72953 -0.1134426 -0.11539403 -0.11381886 -0.11111491 -197.72953 0 2283700 -197.72953 -197.72953 -0.052071215 -0.11067477 -0.10337332 0.057834445 -197.72953 0 2283800 -197.72953 -197.72953 -0.0091199975 -0.0080033485 -0.0081195788 -0.011237065 -197.72953 0 2283900 -197.72953 -197.72953 0.079972986 0.16829027 0.082276 -0.010647311 -197.72953 0 2284000 -197.72953 -197.72953 0.050370601 0.044547825 0.045285961 0.061278016 -197.72953 0 2284100 -197.72953 -197.72953 0.094898224 0.056620836 0.063352018 0.16472182 -197.72953 0 2284200 -197.72953 -197.72953 -0.0084694835 -0.014661382 0.0019837109 -0.012730779 -197.72953 0 2284300 -197.72953 -197.72953 0.003573217 0.003020153 0.00497366 0.002725838 -197.72953 0 2284400 -197.72953 -197.72953 -0.001337167 -0.00053892319 -0.012613106 0.0091405287 -197.72953 0 2284431 -197.72953 -197.72953 -0.0044152776 -0.0036682931 0.0036109885 -0.013188528 -197.72953 0 Loop time of 21.2493 on 1 procs for 1341 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.729004057 -197.729529473 -197.729529473 Force two-norm initial, final = 0.291321 5.91598e-05 Force max component initial, final = 0.255565 5.38049e-05 Final line search alpha, max atom move = 1 5.38049e-05 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.545 | 19.545 | 19.545 | 0.0 | 91.98 Neigh | 0.55849 | 0.55849 | 0.55849 | 0.0 | 2.63 Comm | 0.2967 | 0.2967 | 0.2967 | 0.0 | 1.40 Output | 0.00058556 | 0.00058556 | 0.00058556 | 0.0 | 0.00 Modify | 0.015044 | 0.015044 | 0.015044 | 0.0 | 0.07 Other | | 0.833 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 146 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2284431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2284431 -197.70825 -197.70825 8.329962 -19.973977 2.9501775 42.013686 -197.70825 0 2284500 -197.70847 -197.70847 -1.7735159 -0.95095882 -2.6592664 -1.7103224 -197.70847 0 2284600 -197.70849 -197.70849 0.15504738 0.19390074 0.019848105 0.25139328 -197.70849 0 2284700 -197.70849 -197.70849 0.47763473 0.74237783 0.3849417 0.30558467 -197.70849 0 2284800 -197.70849 -197.70849 -0.0012901388 -0.047005888 -0.027264491 0.070399963 -197.70849 0 2284900 -197.70849 -197.70849 -0.05231053 -0.047551153 -0.04911712 -0.060263316 -197.70849 0 2285000 -197.70849 -197.70849 -0.057672732 -0.038771128 -0.044834152 -0.089412915 -197.70849 0 2285100 -197.70849 -197.70849 0.0010799049 0.0058759748 0.0053820701 -0.0080183303 -197.70849 0 2285200 -197.70849 -197.70849 0.0054427754 0.0043316385 0.0051725144 0.0068241733 -197.70849 0 2285300 -197.70849 -197.70849 -0.0095681837 -0.012790763 -0.010459344 -0.0054544436 -197.70849 0 2285400 -197.70849 -197.70849 0.0010828778 0.0025499282 0.00086061643 -0.00016191127 -197.70849 0 2285500 -197.70849 -197.70849 -0.0014000627 -0.001368362 -0.001365864 -0.0014659622 -197.70849 0 2285521 -197.70849 -197.70849 -8.2962585e-07 1.3586564e-05 8.4908267e-06 -2.4566268e-05 -197.70849 0 Loop time of 17.3159 on 1 procs for 1090 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.708249986 -197.708487961 -197.708487961 Force two-norm initial, final = 0.192912 4.74995e-07 Force max component initial, final = 0.171436 1.18522e-07 Final line search alpha, max atom move = 1 1.18522e-07 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.71 | 15.71 | 15.71 | 0.0 | 90.73 Neigh | 0.57162 | 0.57162 | 0.57162 | 0.0 | 3.30 Comm | 0.31022 | 0.31022 | 0.31022 | 0.0 | 1.79 Output | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.00 Modify | 0.0023234 | 0.0023234 | 0.0023234 | 0.0 | 0.01 Other | | 0.7213 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 132 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 : 2285521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2285521 -197.69851 -197.69851 3.4096294 -10.999263 1.2761777 19.951973 -197.69851 0 2285600 -197.69856 -197.69856 -0.35614832 -0.16921909 -0.23465156 -0.6645743 -197.69856 0 2285700 -197.69856 -197.69856 -0.02046851 -0.014521372 -0.048709706 0.0018255474 -197.69856 0 2285800 -197.69856 -197.69856 0.053481651 0.11292423 0.10547104 -0.057950314 -197.69856 0 2285900 -197.69856 -197.69856 -0.03683322 -0.025370891 -0.051171727 -0.033957043 -197.69856 0 2286000 -197.69856 -197.69856 0.020815721 0.023156468 0.023719277 0.015571419 -197.69856 0 2286100 -197.69856 -197.69856 0.042418267 0.12932693 0.12602899 -0.12810113 -197.69856 0 2286200 -197.69856 -197.69856 0.019570288 0.034264691 0.033593297 -0.009147123 -197.69856 0 2286300 -197.69856 -197.69856 -0.0081602438 -0.0022575739 -0.012113119 -0.010110039 -197.69856 0 2286400 -197.69856 -197.69856 -2.0363982e-06 1.1158462e-06 -2.2656734e-06 -4.9593673e-06 -197.69856 0 2286500 -197.69856 -197.69856 2.4533532e-05 4.2657883e-05 3.905785e-05 -8.1151357e-06 -197.69856 0 2286556 -197.69856 -197.69856 4.8999324e-06 6.2592689e-07 7.3195105e-06 6.7543599e-06 -197.69856 0 Loop time of 16.1172 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.698507538 -197.69856485 -197.69856485 Force two-norm initial, final = 0.0944397 4.15135e-08 Force max component initial, final = 0.0814208 2.98703e-08 Final line search alpha, max atom move = 1 2.98703e-08 Iterations, force evaluations = 1035 2069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.084 | 15.084 | 15.084 | 0.0 | 93.59 Neigh | 0.20001 | 0.20001 | 0.20001 | 0.0 | 1.24 Comm | 0.22431 | 0.22431 | 0.22431 | 0.0 | 1.39 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0021293 | 0.0021293 | 0.0021293 | 0.0 | 0.01 Other | | 0.6067 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2286556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2286556 -197.70005 -197.70005 -0.085644252 2.1542813 -0.12945468 -2.2817594 -197.70005 0 2286600 -197.70006 -197.70006 -0.040446696 -0.11208793 -0.013860734 0.0046085763 -197.70006 0 2286700 -197.70006 -197.70006 -0.087800336 -0.10404952 -0.064806831 -0.094544652 -197.70006 0 2286800 -197.70006 -197.70006 -0.050320231 -0.10033895 -0.08787216 0.037250414 -197.70006 0 2286900 -197.70006 -197.70006 -0.094934109 -0.16327313 -0.17551272 0.053983519 -197.70006 0 2287000 -197.70006 -197.70006 -0.049663564 -0.04526477 -0.048621083 -0.05510484 -197.70006 0 2287100 -197.70006 -197.70006 0.023656799 0.043923658 0.024094367 0.0029523731 -197.70006 0 2287200 -197.70006 -197.70006 0.0024412743 0.021281145 -0.015781205 0.0018238834 -197.70006 0 2287300 -197.70006 -197.70006 0.0061896261 0.0056112684 0.0033409053 0.0096167047 -197.70006 0 2287400 -197.70006 -197.70006 -0.00025058351 -0.0010212836 -0.00017438431 0.00044391739 -197.70006 0 2287500 -197.70006 -197.70006 0.00030153982 0.00031028139 0.00038312452 0.00021121354 -197.70006 0 2287600 -197.70006 -197.70006 -2.6183902e-06 5.8568815e-07 5.2877609e-07 -8.9696347e-06 -197.70006 0 2287700 -197.70006 -197.70006 1.0986427e-07 1.1006248e-07 1.3647212e-07 8.3058212e-08 -197.70006 0 2287788 -197.70006 -197.70006 -2.3252285e-09 -2.655115e-09 9.3126428e-09 -1.3633213e-08 -197.70006 0 Loop time of 18.774 on 1 procs for 1232 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.700053909 -197.700059837 -197.700059837 Force two-norm initial, final = 0.0137756 6.95834e-11 Force max component initial, final = 0.00931185 5.56374e-11 Final line search alpha, max atom move = 1 5.56374e-11 Iterations, force evaluations = 1232 2463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.596 | 17.596 | 17.596 | 0.0 | 93.73 Neigh | 0.043873 | 0.043873 | 0.043873 | 0.0 | 0.23 Comm | 0.3486 | 0.3486 | 0.3486 | 0.0 | 1.86 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.00 Modify | 0.002598 | 0.002598 | 0.002598 | 0.0 | 0.01 Other | | 0.782 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2287788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2287788 -197.71278 -197.71278 -4.7349441 12.82043 -1.3406851 -25.684577 -197.71278 0 2287800 -197.71285 -197.71285 -3.8047959 -3.2220312 -9.7665063 1.5741498 -197.71285 0 2287900 -197.71287 -197.71287 0.73671328 1.3483175 0.6901207 0.17170162 -197.71287 0 2288000 -197.71287 -197.71287 -0.36134342 -0.018761839 -0.28786378 -0.77740464 -197.71287 0 2288100 -197.71287 -197.71287 -0.15834186 -0.030098795 -0.042137168 -0.40278962 -197.71287 0 2288200 -197.71287 -197.71287 -0.021219475 -0.0042136447 -0.057893516 -0.0015512645 -197.71287 0 2288300 -197.71287 -197.71287 -0.091872179 -0.12045434 -0.11693625 -0.038225947 -197.71287 0 2288400 -197.71287 -197.71287 -0.4621497 -0.35983761 -0.48412189 -0.5424896 -197.71287 0 2288500 -197.71287 -197.71287 0.021450234 0.014819421 0.043955811 0.0055754711 -197.71287 0 2288600 -197.71287 -197.71287 -0.0052139641 -0.0012976897 0.0075233855 -0.021867588 -197.71287 0 2288700 -197.71287 -197.71287 0.015462887 0.024955614 0.024216662 -0.0027836162 -197.71287 0 2288800 -197.71287 -197.71287 0.010691195 0.016371712 0.016190198 -0.00048832379 -197.71287 0 2288900 -197.71287 -197.71287 0.0060176091 0.009465588 0.0098459015 -0.0012586622 -197.71287 0 2289000 -197.71287 -197.71287 0.0055246507 0.0096883039 0.010304389 -0.0034187407 -197.71287 0 2289100 -197.71287 -197.71287 0.0039728066 0.0071086181 0.0062561918 -0.00144639 -197.71287 0 2289200 -197.71287 -197.71287 -0.00020326442 -0.00066680247 -6.6142389e-05 0.00012315159 -197.71287 0 2289271 -197.71287 -197.71287 -9.9541958e-05 0.00019917502 9.5790645e-05 -0.00059359154 -197.71287 0 Loop time of 23.0898 on 1 procs for 1483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.712778487 -197.712868574 -197.712868574 Force two-norm initial, final = 0.118862 3.58297e-06 Force max component initial, final = 0.104818 2.42252e-06 Final line search alpha, max atom move = 0.5 1.21126e-06 Iterations, force evaluations = 1483 2966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.433 | 21.433 | 21.433 | 0.0 | 92.82 Neigh | 0.26059 | 0.26059 | 0.26059 | 0.0 | 1.13 Comm | 0.37305 | 0.37305 | 0.37305 | 0.0 | 1.62 Output | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.00 Modify | 0.011311 | 0.011311 | 0.011311 | 0.0 | 0.05 Other | | 1.012 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 2289271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2289271 -197.73628 -197.73628 -9.1530039 21.522301 -2.5454361 -46.435876 -197.73628 0 2289300 -197.73654 -197.73654 5.2890786 3.8587635 10.881088 1.1273848 -197.73654 0 2289400 -197.73656 -197.73656 -0.57056708 -0.86332645 -0.77346549 -0.074909294 -197.73656 0 2289500 -197.73657 -197.73657 0.34591621 0.53019976 0.37649362 0.13105525 -197.73657 0 2289600 -197.73657 -197.73657 0.23229141 0.38740117 0.34756696 -0.038093908 -197.73657 0 2289700 -197.73657 -197.73657 -0.055229448 -0.09926319 -0.089812074 0.023386921 -197.73657 0 2289800 -197.73657 -197.73657 -0.054069705 -0.10148744 -0.098767544 0.038045867 -197.73657 0 2289900 -197.73657 -197.73657 -0.036778107 -0.073388869 -0.075169046 0.038223594 -197.73657 0 2290000 -197.73657 -197.73657 0.094941781 0.11659807 0.036421888 0.13180538 -197.73657 0 2290100 -197.73657 -197.73657 -0.0068995519 -0.011942363 -0.010985229 0.0022289363 -197.73657 0 2290159 -197.73657 -197.73657 0.010507344 0.0059187879 0.0070924234 0.018510821 -197.73657 0 Loop time of 14.3748 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.736278994 -197.736570367 -197.736570367 Force two-norm initial, final = 0.212046 8.51394e-05 Force max component initial, final = 0.189495 7.5543e-05 Final line search alpha, max atom move = 1 7.5543e-05 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.706 | 12.706 | 12.706 | 0.0 | 88.39 Neigh | 0.75268 | 0.75268 | 0.75268 | 0.0 | 5.24 Comm | 0.21631 | 0.21631 | 0.21631 | 0.0 | 1.50 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0018587 | 0.0018587 | 0.0018587 | 0.0 | 0.01 Other | | 0.6975 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 164 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2290159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2290159 -197.76992 -197.76992 -11.01345 33.866001 -2.8439553 -64.062395 -197.76992 0 2290200 -197.77042 -197.77042 4.3646379 2.9614461 3.4426943 6.6897733 -197.77042 0 2290300 -197.77048 -197.77048 3.2753229 2.1649184 3.0582157 4.6028347 -197.77048 0 2290400 -197.77049 -197.77049 -0.48012371 -1.1091771 -0.93941046 0.60821645 -197.77049 0 2290500 -197.7705 -197.7705 -0.18494959 0.66412426 -0.047793871 -1.1711791 -197.7705 0 2290600 -197.7705 -197.7705 -0.077386738 -0.1387658 -0.13673449 0.043340083 -197.7705 0 2290700 -197.7705 -197.7705 -0.075985782 -0.14551966 -0.13017634 0.047738658 -197.7705 0 2290800 -197.7705 -197.7705 -0.040862295 -0.091509039 -0.084049498 0.052971651 -197.7705 0 2290900 -197.7705 -197.7705 0.14513555 0.21099414 0.15144332 0.072969183 -197.7705 0 2291000 -197.7705 -197.7705 -0.012417158 0.0008574979 -6.7978588e-05 -0.038040994 -197.7705 0 2291100 -197.7705 -197.7705 -0.017245811 -0.0027622886 -0.0046545854 -0.044320559 -197.7705 0 2291200 -197.7705 -197.7705 -0.006264418 -0.00034130649 -0.00095908853 -0.017492859 -197.7705 0 2291277 -197.7705 -197.7705 0.00025500652 -2.4251094e-05 4.9829496e-05 0.00073944116 -197.7705 0 Loop time of 18.3336 on 1 procs for 1118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.769917279 -197.770498361 -197.770498361 Force two-norm initial, final = 0.300017 6.28313e-06 Force max component initial, final = 0.261401 3.0175e-06 Final line search alpha, max atom move = 1 3.0175e-06 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.165 | 16.165 | 16.165 | 0.0 | 88.17 Neigh | 0.93042 | 0.93042 | 0.93042 | 0.0 | 5.07 Comm | 0.35202 | 0.35202 | 0.35202 | 0.0 | 1.92 Output | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.00 Modify | 0.014638 | 0.014638 | 0.014638 | 0.0 | 0.08 Other | | 0.8706 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 256 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2291277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2291277 -197.81255 -197.81255 -12.907079 43.294457 -2.8501375 -79.165557 -197.81255 0 2291300 -197.8133 -197.8133 -3.019177 -3.3169813 1.2148784 -6.9554282 -197.8133 0 2291400 -197.81343 -197.81343 -1.2474236 -2.3188387 -3.306493 1.8830608 -197.81343 0 2291500 -197.81345 -197.81345 -2.2253018 -3.3433386 -3.4041235 0.07155688 -197.81345 0 2291600 -197.81346 -197.81346 -1.3080467 -1.960077 -1.7529056 -0.21115765 -197.81346 0 2291700 -197.81347 -197.81347 0.092855786 -0.074225394 0.18380714 0.16898561 -197.81347 0 2291800 -197.81347 -197.81347 -0.053587689 -0.06302013 -0.042309115 -0.055433821 -197.81347 0 2291900 -197.81347 -197.81347 -0.075748399 -0.03482188 -0.059992604 -0.13243071 -197.81347 0 2292000 -197.81347 -197.81347 0.0542173 0.12364659 0.11785069 -0.078845386 -197.81347 0 2292100 -197.81347 -197.81347 0.040932493 0.092997128 0.088433795 -0.058633444 -197.81347 0 2292200 -197.81347 -197.81347 0.035448781 0.080268626 0.076233298 -0.050155581 -197.81347 0 2292300 -197.81347 -197.81347 0.012723917 0.023111045 0.022319762 -0.0072590551 -197.81347 0 2292400 -197.81347 -197.81347 0.017366649 -0.001698978 -0.00013069966 0.053929625 -197.81347 0 2292500 -197.81347 -197.81347 0.014183603 0.010856747 0.012025217 0.019668844 -197.81347 0 2292574 -197.81347 -197.81347 0.0042854139 0.0062950996 0.0060918402 0.00046930196 -197.81347 0 Loop time of 22.5685 on 1 procs for 1297 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.812546114 -197.81347295 -197.81347295 Force two-norm initial, final = 0.373542 3.62862e-05 Force max component initial, final = 0.322988 2.56742e-05 Final line search alpha, max atom move = 1 2.56742e-05 Iterations, force evaluations = 1297 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.117 | 19.117 | 19.117 | 0.0 | 84.71 Neigh | 2.2812 | 2.2812 | 2.2812 | 0.0 | 10.11 Comm | 0.35167 | 0.35167 | 0.35167 | 0.0 | 1.56 Output | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.00 Modify | 0.0027287 | 0.0027287 | 0.0027287 | 0.0 | 0.01 Other | | 0.8152 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 580 Dangerous builds = 509 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2292574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2292574 -197.8627 -197.8627 -16.028788 48.386269 -2.8736726 -93.59896 -197.8627 0 2292600 -197.86378 -197.86378 20.339405 21.289388 15.998086 23.730742 -197.86378 0 2292700 -197.86393 -197.86393 -0.72630406 0.94823288 0.72406927 -3.8512143 -197.86393 0 2292800 -197.86396 -197.86396 4.7090687 9.4819758 2.2630137 2.3822165 -197.86396 0 2292900 -197.86398 -197.86398 0.68452788 0.36402156 -0.10577443 1.7953365 -197.86398 0 2293000 -197.86398 -197.86398 -0.38775273 -0.45269098 -0.24662107 -0.46394614 -197.86398 0 2293100 -197.86398 -197.86398 0.092910652 -0.015801873 0.096471474 0.19806235 -197.86398 0 2293200 -197.86398 -197.86398 -0.16709668 -0.10093861 -0.20812655 -0.19222488 -197.86398 0 2293300 -197.86398 -197.86398 0.027990932 -0.022034757 0.027003091 0.079004461 -197.86398 0 2293400 -197.86398 -197.86398 -0.020297909 0.010530887 -0.0043648268 -0.067059787 -197.86398 0 2293500 -197.86398 -197.86398 -0.049212287 -0.037258792 -0.038237897 -0.072140171 -197.86398 0 2293581 -197.86398 -197.86398 0.0043342615 0.0063411003 0.0062299633 0.00043172087 -197.86398 0 Loop time of 17.0846 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.862695735 -197.863981927 -197.863981927 Force two-norm initial, final = 0.436095 3.90638e-05 Force max component initial, final = 0.381816 2.58565e-05 Final line search alpha, max atom move = 1 2.58565e-05 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.749 | 14.749 | 14.749 | 0.0 | 86.33 Neigh | 1.3842 | 1.3842 | 1.3842 | 0.0 | 8.10 Comm | 0.33048 | 0.33048 | 0.33048 | 0.0 | 1.93 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.018459 | 0.018459 | 0.018459 | 0.0 | 0.11 Other | | 0.6024 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 367 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2293581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2293581 -197.91833 -197.91833 -16.895537 52.903416 -2.7761917 -100.81383 -197.91833 0 2293600 -197.91955 -197.91955 10.442109 2.0182236 3.6590003 25.649103 -197.91955 0 2293700 -197.91982 -197.91982 -1.7332709 2.5488532 -3.7515006 -3.9971654 -197.91982 0 2293800 -197.91988 -197.91988 -3.8003398 -5.2042324 -3.819415 -2.3773719 -197.91988 0 2293900 -197.9199 -197.9199 -0.04311691 0.048068636 0.090595613 -0.26801498 -197.9199 0 2294000 -197.9199 -197.9199 0.15709341 0.36505708 0.19087762 -0.084654484 -197.9199 0 2294100 -197.9199 -197.9199 0.10106818 -0.0078188621 0.10871847 0.20230492 -197.9199 0 2294200 -197.9199 -197.9199 -0.077108496 -0.18728322 -0.16808172 0.12403945 -197.9199 0 2294300 -197.9199 -197.9199 -0.32562875 0.022875576 -0.23757828 -0.76218356 -197.9199 0 2294400 -197.9199 -197.9199 -0.073601277 -0.043213728 -0.045000033 -0.13259007 -197.9199 0 2294500 -197.9199 -197.9199 -0.065322619 -0.05020945 -0.051149369 -0.094609039 -197.9199 0 2294600 -197.9199 -197.9199 -0.066141837 -0.053353221 -0.072467666 -0.072604625 -197.9199 0 2294700 -197.9199 -197.9199 0.0029679574 0.0016133675 0.001752135 0.0055383698 -197.9199 0 2294800 -197.9199 -197.9199 0.0049631552 0.00072367465 0.001396471 0.01276932 -197.9199 0 2294892 -197.9199 -197.9199 -0.0020949121 -0.0015746257 -0.0016207525 -0.003089358 -197.9199 0 Loop time of 21.6716 on 1 procs for 1311 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.918327479 -197.919901278 -197.919901278 Force two-norm initial, final = 0.471354 1.70206e-05 Force max component initial, final = 0.411177 1.26025e-05 Final line search alpha, max atom move = 1 1.26025e-05 Iterations, force evaluations = 1311 2622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.275 | 19.275 | 19.275 | 0.0 | 88.94 Neigh | 1.1941 | 1.1941 | 1.1941 | 0.0 | 5.51 Comm | 0.35038 | 0.35038 | 0.35038 | 0.0 | 1.62 Output | 0.00055099 | 0.00055099 | 0.00055099 | 0.0 | 0.00 Modify | 0.023139 | 0.023139 | 0.023139 | 0.0 | 0.11 Other | | 0.8282 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 342 Dangerous builds = 273 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2294892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2294892 -197.9768 -197.9768 -19.162029 52.153342 -3.5465371 -106.09289 -197.9768 0 2294900 -197.97794 -197.97794 1.7522235 -4.1211218 -0.5594786 9.9372708 -197.97794 0 2295000 -197.97851 -197.97851 -0.65049394 7.4637109 0.46333697 -9.8785297 -197.97851 0 2295100 -197.97855 -197.97855 0.41109763 0.87973225 -0.46045494 0.81401558 -197.97855 0 2295200 -197.97856 -197.97856 0.17496132 0.28893966 -0.27265244 0.50859674 -197.97856 0 2295300 -197.97856 -197.97856 -0.27387692 -0.25897769 -0.52563504 -0.03701803 -197.97856 0 2295400 -197.97856 -197.97856 0.088615608 0.030739337 0.049341663 0.18576582 -197.97856 0 2295500 -197.97856 -197.97856 0.083918337 0.042401461 0.036882813 0.17247074 -197.97856 0 2295600 -197.97856 -197.97856 -0.1321346 0.056681282 -0.070871826 -0.38221325 -197.97856 0 2295700 -197.97856 -197.97856 -0.086089005 -0.045887876 -0.031130611 -0.18124853 -197.97856 0 2295800 -197.97856 -197.97856 -0.063392834 -0.027139801 -0.03658293 -0.12645577 -197.97856 0 2295900 -197.97856 -197.97856 -0.053105678 -0.031447741 -0.027265382 -0.10060391 -197.97856 0 2296000 -197.97856 -197.97856 -0.040414828 -0.023053019 -0.021113617 -0.077077849 -197.97856 0 2296100 -197.97856 -197.97856 -0.032469436 -0.021534814 -0.022078982 -0.053794511 -197.97856 0 2296200 -197.97856 -197.97856 -0.033070962 -0.019741234 -0.021314921 -0.058156731 -197.97856 0 2296300 -197.97856 -197.97856 -0.0051683789 0.0034485057 0.0037306037 -0.022684246 -197.97856 0 2296400 -197.97856 -197.97856 0.00037213159 0.0042641454 -3.7971689e-05 -0.003109779 -197.97856 0 2296500 -197.97856 -197.97856 8.3657679e-08 2.4807317e-07 -1.8362842e-07 1.8652829e-07 -197.97856 0 2296600 -197.97856 -197.97856 4.2118015e-08 3.5110465e-08 5.989612e-08 3.134746e-08 -197.97856 0 2296685 -197.97856 -197.97856 2.8519156e-10 8.1307031e-10 -1.3074193e-09 1.3499237e-09 -197.97856 0 Loop time of 28.4491 on 1 procs for 1793 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.976798557 -197.978561629 -197.978561629 Force two-norm initial, final = 0.48951 8.91077e-12 Force max component initial, final = 0.43263 5.50588e-12 Final line search alpha, max atom move = 1 5.50588e-12 Iterations, force evaluations = 1793 3586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.057 | 26.057 | 26.057 | 0.0 | 91.59 Neigh | 0.85677 | 0.85677 | 0.85677 | 0.0 | 3.01 Comm | 0.45835 | 0.45835 | 0.45835 | 0.0 | 1.61 Output | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.00 Modify | 0.011896 | 0.011896 | 0.011896 | 0.0 | 0.04 Other | | 1.064 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 205 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2296685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2296685 -198.03492 -198.03492 -18.331583 50.050589 -1.4872097 -103.55813 -198.03492 0 2296700 -198.03621 -198.03621 6.3047091 10.364773 5.7942595 2.7550944 -198.03621 0 2296800 -198.03659 -198.03659 -5.5203088 -1.2238156 -7.6428627 -7.6942482 -198.03659 0 2296900 -198.03664 -198.03664 2.4899315 1.8752281 1.1198311 4.4747354 -198.03664 0 2297000 -198.03666 -198.03666 -0.11074136 -0.032636667 0.39964656 -0.69923397 -198.03666 0 2297100 -198.03666 -198.03666 -0.13291467 -0.19284103 -0.15945444 -0.046448528 -198.03666 0 2297200 -198.03666 -198.03666 -0.12731962 -0.22661892 -0.23787833 0.082538401 -198.03666 0 2297300 -198.03667 -198.03667 0.1311405 0.04753032 -0.0026087891 0.34849995 -198.03667 0 2297400 -198.03667 -198.03667 0.044900199 0.023829519 0.025348408 0.085522671 -198.03667 0 2297500 -198.03667 -198.03667 -0.31730528 -0.25844651 -0.33918211 -0.35428721 -198.03667 0 2297600 -198.03667 -198.03667 -0.1223352 -0.067596533 -0.061065134 -0.23834392 -198.03667 0 2297700 -198.03667 -198.03667 -0.11530953 -0.065350376 -0.072131649 -0.20844656 -198.03667 0 2297800 -198.03667 -198.03667 0.081470179 0.047279805 0.047188751 0.14994198 -198.03667 0 2297900 -198.03667 -198.03667 0.11681431 0.060993136 0.063446926 0.22600286 -198.03667 0 2298000 -198.03667 -198.03667 0.064933959 0.043251797 0.04235994 0.10919014 -198.03667 0 2298100 -198.03667 -198.03667 -0.012534079 -0.021645617 -0.018471999 0.0025153784 -198.03667 0 2298200 -198.03667 -198.03667 -0.015842849 0.007435916 0.0081407106 -0.063105173 -198.03667 0 2298300 -198.03667 -198.03667 0.013871269 0.0093961689 0.014093962 0.018123677 -198.03667 0 2298400 -198.03667 -198.03667 -0.0010865454 -0.0010437728 -0.014052856 0.011836993 -198.03667 0 2298500 -198.03667 -198.03667 -0.0066677391 -0.010090761 -0.0052239624 -0.0046884941 -198.03667 0 2298567 -198.03667 -198.03667 0.0011708015 0.00093219351 0.0014626412 0.0011175696 -198.03667 0 Loop time of 30.5414 on 1 procs for 1882 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.034917602 -198.036665705 -198.036665705 Force two-norm initial, final = 0.476205 9.76639e-06 Force max component initial, final = 0.422218 5.96282e-06 Final line search alpha, max atom move = 1 5.96282e-06 Iterations, force evaluations = 1882 3762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.281 | 27.281 | 27.281 | 0.0 | 89.32 Neigh | 1.4919 | 1.4919 | 1.4919 | 0.0 | 4.88 Comm | 0.51681 | 0.51681 | 0.51681 | 0.0 | 1.69 Output | 0.00085855 | 0.00085855 | 0.00085855 | 0.0 | 0.00 Modify | 0.0039186 | 0.0039186 | 0.0039186 | 0.0 | 0.01 Other | | 1.247 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 390 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2298567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2298567 -198.08901 -198.08901 -16.896812 43.812939 0.74518203 -95.248555 -198.08901 0 2298600 -198.09033 -198.09033 3.3080034 -9.2099281 7.9621725 11.171766 -198.09033 0 2298700 -198.09045 -198.09045 -0.42169376 0.83050617 -2.2996163 0.20402887 -198.09045 0 2298800 -198.09049 -198.09049 -0.0289621 0.051546844 0.40341055 -0.54184369 -198.09049 0 2298900 -198.0905 -198.0905 0.30116543 0.30739938 0.53745032 0.058646585 -198.0905 0 2299000 -198.0905 -198.0905 -0.21298775 -0.33945216 -0.34262407 0.043112987 -198.0905 0 2299100 -198.0905 -198.0905 -0.10279202 -0.054038937 -0.12713009 -0.12720703 -198.0905 0 2299200 -198.0905 -198.0905 0.0067844114 -0.11144044 -0.082404278 0.21419795 -198.0905 0 2299300 -198.0905 -198.0905 0.093228811 0.11220037 0.10914566 0.058340403 -198.0905 0 2299400 -198.0905 -198.0905 0.099041219 0.1701204 0.17628983 -0.049286575 -198.0905 0 2299500 -198.0905 -198.0905 0.095390546 0.17505833 0.17186048 -0.060747171 -198.0905 0 2299600 -198.0905 -198.0905 0.083782795 0.15494954 0.15931838 -0.062919536 -198.0905 0 2299700 -198.0905 -198.0905 0.10480765 0.052025862 0.051960844 0.21043625 -198.0905 0 2299800 -198.0905 -198.0905 0.083940408 0.050725737 0.050487608 0.15060788 -198.0905 0 2299900 -198.0905 -198.0905 0.080962809 0.059201433 0.05922054 0.12446645 -198.0905 0 2300000 -198.0905 -198.0905 -0.000250433 0.0028184883 -0.0042447794 0.00067499215 -198.0905 0 2300100 -198.0905 -198.0905 -0.019849576 -0.022136635 -0.020145982 -0.017266111 -198.0905 0 2300120 -198.0905 -198.0905 -4.2455209e-05 0.00030635728 0.00032636 -0.00076008291 -198.0905 0 Loop time of 24.5483 on 1 procs for 1553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.08901407 -198.090497328 -198.090497328 Force two-norm initial, final = 0.434156 1.06707e-05 Force max component initial, final = 0.388273 3.09907e-06 Final line search alpha, max atom move = 1 3.09907e-06 Iterations, force evaluations = 1553 3106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.429 | 22.429 | 22.429 | 0.0 | 91.37 Neigh | 0.6315 | 0.6315 | 0.6315 | 0.0 | 2.57 Comm | 0.40463 | 0.40463 | 0.40463 | 0.0 | 1.65 Output | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.00 Modify | 0.0032496 | 0.0032496 | 0.0032496 | 0.0 | 0.01 Other | | 1.079 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 168 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 : 2300120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2300120 -198.13497 -198.13497 -16.479488 32.185935 3.63186 -85.256258 -198.13497 0 2300200 -198.136 -198.136 -4.0167643 -13.089644 1.0173012 0.022049675 -198.136 0 2300300 -198.13607 -198.13607 -0.42239614 -0.74427286 -0.099606928 -0.42330865 -198.13607 0 2300400 -198.13609 -198.13609 -0.67302809 0.37487483 -1.529019 -0.86494012 -198.13609 0 2300500 -198.13609 -198.13609 -0.021576314 0.70192932 -0.33990349 -0.42675478 -198.13609 0 2300600 -198.13609 -198.13609 0.10262267 0.10993744 0.1920788 0.005851755 -198.13609 0 2300700 -198.13609 -198.13609 -0.070447486 -0.25022698 -0.083864474 0.122749 -198.13609 0 2300800 -198.13609 -198.13609 -0.099961929 -0.14068598 0.018049645 -0.17724945 -198.13609 0 2300900 -198.13609 -198.13609 0.0012156533 0.0033523013 0.0031223317 -0.0028276732 -198.13609 0 2301000 -198.13609 -198.13609 -0.0013143695 -0.00171557 -0.0020101069 -0.00021743154 -198.13609 0 2301100 -198.13609 -198.13609 0.0014033564 0.0017087507 0.0012111472 0.0012901713 -198.13609 0 2301200 -198.13609 -198.13609 0.00060996008 0.00057907095 0.00053712468 0.00071368462 -198.13609 0 2301233 -198.13609 -198.13609 2.6214734e-06 -3.4901216e-05 -4.6200526e-05 8.8966163e-05 -198.13609 0 Loop time of 17.941 on 1 procs for 1113 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.134973016 -198.136089786 -198.136089786 Force two-norm initial, final = 0.377359 1.45479e-06 Force max component initial, final = 0.347487 3.62687e-07 Final line search alpha, max atom move = 0.5 1.81343e-07 Iterations, force evaluations = 1113 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.262 | 16.262 | 16.262 | 0.0 | 90.64 Neigh | 0.72358 | 0.72358 | 0.72358 | 0.0 | 4.03 Comm | 0.29832 | 0.29832 | 0.29832 | 0.0 | 1.66 Output | 0.0086095 | 0.0086095 | 0.0086095 | 0.0 | 0.05 Modify | 0.0023522 | 0.0023522 | 0.0023522 | 0.0 | 0.01 Other | | 0.646 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 204 Dangerous builds = 142 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2301233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2301233 -198.16916 -198.16916 -11.64388 17.767507 6.8911838 -59.590333 -198.16916 0 2301300 -198.16973 -198.16973 -1.2844804 -5.7902018 3.0482781 -1.1115175 -198.16973 0 2301400 -198.16976 -198.16976 -0.087312616 -0.43464181 -0.15015307 0.32285704 -198.16976 0 2301500 -198.16976 -198.16976 -0.080938741 -0.10363107 -0.26776015 0.12857501 -198.16976 0 2301600 -198.16976 -198.16976 0.012659877 -0.075612843 0.030761916 0.082830557 -198.16976 0 2301700 -198.16976 -198.16976 -0.010205511 0.0099899704 -0.0011347551 -0.039471747 -198.16976 0 2301800 -198.16976 -198.16976 0.00060327074 0.0064324011 0.00059871687 -0.0052213057 -198.16976 0 2301900 -198.16976 -198.16976 0.00030386411 -0.0075310011 -0.0032692867 0.01171188 -198.16976 0 2302000 -198.16976 -198.16976 0.00030946943 0.00013957175 0.00043192282 0.00035691373 -198.16976 0 2302100 -198.16976 -198.16976 6.9277222e-08 6.1301431e-07 3.593431e-06 -3.9986137e-06 -198.16976 0 2302200 -198.16976 -198.16976 1.3651351e-09 -3.5722301e-10 5.6713237e-09 -1.2186954e-09 -198.16976 0 2302227 -198.16976 -198.16976 -6.8556444e-09 2.7379156e-09 -1.2246419e-08 -1.105843e-08 -198.16976 0 Loop time of 15.5744 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.16915781 -198.169757507 -198.169757507 Force two-norm initial, final = 0.259524 6.84844e-11 Force max component initial, final = 0.24286 4.99046e-11 Final line search alpha, max atom move = 1 4.99046e-11 Iterations, force evaluations = 994 1987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.244 | 14.244 | 14.244 | 0.0 | 91.46 Neigh | 0.36612 | 0.36612 | 0.36612 | 0.0 | 2.35 Comm | 0.26153 | 0.26153 | 0.26153 | 0.0 | 1.68 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0021117 | 0.0021117 | 0.0021117 | 0.0 | 0.01 Other | | 0.7005 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 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 : 2302227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2302227 -198.18854 -198.18854 -4.8744712 3.57985 12.865153 -31.068417 -198.18854 0 2302300 -198.18871 -198.18871 2.868789 2.9444739 2.1233727 3.5385206 -198.18871 0 2302400 -198.18872 -198.18872 0.54568358 -0.36863808 0.26433566 1.7413532 -198.18872 0 2302500 -198.18873 -198.18873 -0.36081674 -0.68489975 -0.58811376 0.19056329 -198.18873 0 2302600 -198.18873 -198.18873 -0.064949229 0.084594411 0.10183493 -0.38127703 -198.18873 0 2302700 -198.18873 -198.18873 -0.25747506 -0.12566043 -0.12009712 -0.52666763 -198.18873 0 2302800 -198.18873 -198.18873 -0.33246436 -0.27126667 -0.27237541 -0.453751 -198.18873 0 2302900 -198.18873 -198.18873 0.028529566 0.048807065 0.023335551 0.013446082 -198.18873 0 2303000 -198.18873 -198.18873 -0.0038366361 -0.041749011 -0.052242103 0.082481206 -198.18873 0 2303100 -198.18873 -198.18873 -0.0096906423 -0.014198653 -0.0047445173 -0.010128756 -198.18873 0 2303200 -198.18873 -198.18873 -0.0053340354 -0.001231416 -0.0060436444 -0.0087270456 -198.18873 0 2303300 -198.18873 -198.18873 -0.013862681 -0.016413907 -0.023361087 -0.0018130485 -198.18873 0 2303345 -198.18873 -198.18873 0.00059133841 0.00073093869 0.00077474477 0.00026833178 -198.18873 0 Loop time of 17.7452 on 1 procs for 1118 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.188539905 -198.188728442 -198.188728442 Force two-norm initial, final = 0.140563 6.93492e-06 Force max component initial, final = 0.126605 3.15679e-06 Final line search alpha, max atom move = 1 3.15679e-06 Iterations, force evaluations = 1118 2236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.902 | 15.902 | 15.902 | 0.0 | 89.61 Neigh | 0.88712 | 0.88712 | 0.88712 | 0.0 | 5.00 Comm | 0.26763 | 0.26763 | 0.26763 | 0.0 | 1.51 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.00 Modify | 0.010543 | 0.010543 | 0.010543 | 0.0 | 0.06 Other | | 0.6778 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 190 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2303345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2303345 -198.1919 -198.1919 -1.5749162 -14.135737 16.483636 -7.0726477 -198.1919 0 2303400 -198.19192 -198.19192 0.40899635 0.44346122 0.6911388 0.092389034 -198.19192 0 2303500 -198.19192 -198.19192 0.098122285 0.20305232 -0.029605174 0.12091971 -198.19192 0 2303600 -198.19192 -198.19192 0.027817673 0.05259013 0.10348483 -0.07262194 -198.19192 0 2303700 -198.19192 -198.19192 0.027218061 0.04283632 0.03539471 0.0034231538 -198.19192 0 2303800 -198.19192 -198.19192 -0.0015055914 -0.099307903 0.087322565 0.0074685647 -198.19192 0 2303900 -198.19192 -198.19192 -0.018192708 -0.015346205 -0.010801352 -0.028430568 -198.19192 0 2304000 -198.19192 -198.19192 0.00023563482 0.00044317593 0.00047263519 -0.00020890667 -198.19192 0 2304068 -198.19192 -198.19192 -1.0289964e-07 -4.9287272e-07 1.7969438e-07 4.4794279e-09 -198.19192 0 Loop time of 11.1329 on 1 procs for 723 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.191902533 -198.191923519 -198.191923519 Force two-norm initial, final = 0.0933891 1.89782e-07 Force max component initial, final = 0.067168 3.67376e-08 Final line search alpha, max atom move = 0.5 1.83688e-08 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.533 | 10.533 | 10.533 | 0.0 | 94.61 Neigh | 0.12182 | 0.12182 | 0.12182 | 0.0 | 1.09 Comm | 0.16585 | 0.16585 | 0.16585 | 0.0 | 1.49 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.01 Other | | 0.3101 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 2304068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2304068 -198.17971 -198.17971 5.238269 -29.580752 20.461925 24.833635 -198.17971 0 2304100 -198.17981 -198.17981 -0.80889569 0.78781328 -5.8956033 2.681103 -198.17981 0 2304200 -198.17982 -198.17982 -0.0091657957 -0.30954062 0.034866131 0.2471771 -198.17982 0 2304300 -198.17982 -198.17982 -0.14791193 -0.1273086 -0.07414612 -0.24228108 -198.17982 0 2304400 -198.17982 -198.17982 0.30401165 0.39840894 0.33184999 0.18177602 -198.17982 0 2304500 -198.17982 -198.17982 -0.00047806738 -0.0015984638 0.0049987418 -0.0048344801 -198.17982 0 2304600 -198.17982 -198.17982 0.0018703335 0.0013774954 0.0037340857 0.00049941927 -198.17982 0 2304700 -198.17982 -198.17982 0.0052862872 0.0077887909 0.00038115115 0.0076889196 -198.17982 0 2304800 -198.17982 -198.17982 0.014023041 0.040520346 0.013191875 -0.011643098 -198.17982 0 2304900 -198.17982 -198.17982 0.00079666989 -0.00092502613 0.0011196082 0.0021954276 -198.17982 0 2305000 -198.17982 -198.17982 -5.1714713e-05 -0.00011581486 -7.1250001e-05 3.192072e-05 -198.17982 0 2305100 -198.17982 -198.17982 3.3121397e-06 6.1173037e-05 -1.3602897e-06 -4.9876328e-05 -198.17982 0 2305134 -198.17982 -198.17982 -3.7896446e-08 -4.5419421e-07 -1.4626711e-06 1.803176e-06 -198.17982 0 Loop time of 16.3958 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.179710549 -198.179823908 -198.179823908 Force two-norm initial, final = 0.179096 1.64037e-08 Force max component initial, final = 0.120535 7.34716e-09 Final line search alpha, max atom move = 1 7.34716e-09 Iterations, force evaluations = 1066 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.387 | 15.387 | 15.387 | 0.0 | 93.85 Neigh | 0.20178 | 0.20178 | 0.20178 | 0.0 | 1.23 Comm | 0.20668 | 0.20668 | 0.20668 | 0.0 | 1.26 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0022216 | 0.0022216 | 0.0022216 | 0.0 | 0.01 Other | | 0.5975 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 2305134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2305134 -198.15427 -198.15427 8.6002352 -43.458118 23.089195 46.169629 -198.15427 0 2305200 -198.15463 -198.15463 -0.99161537 0.77012584 -3.9189317 0.17395974 -198.15463 0 2305300 -198.15466 -198.15466 0.51924999 0.78180445 0.81971192 -0.043766412 -198.15466 0 2305400 -198.15466 -198.15466 0.32067683 0.33598963 0.38638523 0.23965564 -198.15466 0 2305500 -198.15466 -198.15466 0.021785569 0.25540506 -0.17359541 -0.016452946 -198.15466 0 2305600 -198.15466 -198.15466 -0.14089401 -0.045521812 -0.069469201 -0.30769101 -198.15466 0 2305700 -198.15466 -198.15466 -0.18160912 -0.093150908 -0.07996686 -0.37170959 -198.15466 0 2305800 -198.15466 -198.15466 -0.13922934 -0.070240037 -0.0809569 -0.26649109 -198.15466 0 2305900 -198.15466 -198.15466 -0.073155833 -0.0023723963 -0.068818319 -0.14827678 -198.15466 0 2306000 -198.15466 -198.15466 -0.055728476 -0.084652696 -0.046562993 -0.035969739 -198.15466 0 2306100 -198.15466 -198.15466 -0.065180704 -0.04617624 -0.04428645 -0.10507942 -198.15466 0 2306200 -198.15466 -198.15466 0.0006661141 0.00028988169 0.0023926969 -0.00068423626 -198.15466 0 2306231 -198.15466 -198.15466 -3.6887437e-05 0.00028576493 0.00021547838 -0.00061190562 -198.15466 0 Loop time of 17.6413 on 1 procs for 1097 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.154267672 -198.154663007 -198.154663007 Force two-norm initial, final = 0.277492 7.8489e-06 Force max component initial, final = 0.18814 2.49315e-06 Final line search alpha, max atom move = 1 2.49315e-06 Iterations, force evaluations = 1097 2194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.891 | 15.891 | 15.891 | 0.0 | 90.08 Neigh | 0.87527 | 0.87527 | 0.87527 | 0.0 | 4.96 Comm | 0.19746 | 0.19746 | 0.19746 | 0.0 | 1.12 Output | 0.0087054 | 0.0087054 | 0.0087054 | 0.0 | 0.05 Modify | 0.0023048 | 0.0023048 | 0.0023048 | 0.0 | 0.01 Other | | 0.6666 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 186 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 : 2306231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2306231 -198.11912 -198.11912 9.8541444 -56.457028 23.744893 62.274568 -198.11912 0 2306300 -198.11974 -198.11974 -0.30428897 -0.10365875 -5.1390253 4.3298171 -198.11974 0 2306400 -198.11979 -198.11979 0.13607732 0.42557123 0.32131709 -0.33865635 -198.11979 0 2306500 -198.11979 -198.11979 0.090526535 0.14423683 0.10656542 0.020777353 -198.11979 0 2306600 -198.11979 -198.11979 0.16680525 0.18848572 0.21172868 0.10020134 -198.11979 0 2306700 -198.11979 -198.11979 -0.091260455 -0.11802758 -0.11801798 -0.037735806 -198.11979 0 2306800 -198.11979 -198.11979 -0.028724273 -0.041810803 -0.061170692 0.016808676 -198.11979 0 2306900 -198.11979 -198.11979 -0.00063406734 -0.00056290628 -0.00062594155 -0.00071335418 -198.11979 0 2306979 -198.11979 -198.11979 -2.4280249e-06 -1.011674e-06 -6.5711152e-07 -5.6152891e-06 -198.11979 0 Loop time of 12.3792 on 1 procs for 748 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.119121525 -198.119793431 -198.119793431 Force two-norm initial, final = 0.359624 1.76483e-07 Force max component initial, final = 0.253766 3.75829e-08 Final line search alpha, max atom move = 0.5 1.87914e-08 Iterations, force evaluations = 748 1495 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.924 | 10.924 | 10.924 | 0.0 | 88.24 Neigh | 0.79736 | 0.79736 | 0.79736 | 0.0 | 6.44 Comm | 0.15205 | 0.15205 | 0.15205 | 0.0 | 1.23 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0097439 | 0.0097439 | 0.0097439 | 0.0 | 0.08 Other | | 0.4961 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 198 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2306979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2306979 -198.07817 -198.07817 13.155711 -59.766918 24.124587 75.109465 -198.07817 0 2307000 -198.07896 -198.07896 -1.5334106 -2.3471681 -4.7620038 2.5089401 -198.07896 0 2307100 -198.07908 -198.07908 -2.0781352 -5.0219625 -1.451957 0.23951401 -198.07908 0 2307200 -198.07909 -198.07909 0.091015933 -0.029668794 -0.013251953 0.31596855 -198.07909 0 2307300 -198.07909 -198.07909 0.23148634 0.094380354 0.10690342 0.49317523 -198.07909 0 2307400 -198.07909 -198.07909 0.12876253 0.17120915 0.21145448 0.0036239569 -198.07909 0 2307500 -198.07909 -198.07909 0.058785098 0.11519849 0.11233172 -0.051174912 -198.07909 0 2307600 -198.07909 -198.07909 0.061173906 0.1331321 0.11007272 -0.059683104 -198.07909 0 2307700 -198.07909 -198.07909 -0.048603365 -0.11260455 -0.17810311 0.14489757 -198.07909 0 2307800 -198.07909 -198.07909 0.011895813 0.014443135 0.017832515 0.0034117895 -198.07909 0 2307900 -198.07909 -198.07909 0.020233826 0.0114355 0.031793852 0.017472125 -198.07909 0 2307969 -198.07909 -198.07909 0.002083274 0.00030216184 0.00032318227 0.0056244779 -198.07909 0 Loop time of 15.8103 on 1 procs for 990 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.07817458 -198.079088485 -198.079088485 Force two-norm initial, final = 0.407853 2.9031e-05 Force max component initial, final = 0.306095 2.29178e-05 Final line search alpha, max atom move = 1 2.29178e-05 Iterations, force evaluations = 990 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.273 | 14.273 | 14.273 | 0.0 | 90.28 Neigh | 0.6119 | 0.6119 | 0.6119 | 0.0 | 3.87 Comm | 0.22244 | 0.22244 | 0.22244 | 0.0 | 1.41 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.018361 | 0.018361 | 0.018361 | 0.0 | 0.12 Other | | 0.6839 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 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 : 2307969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2307969 -198.0354 -198.0354 14.139231 -60.035655 23.56406 78.889288 -198.0354 0 2308000 -198.03629 -198.03629 -5.6363204 6.6627409 -5.5207753 -18.050927 -198.03629 0 2308100 -198.03638 -198.03638 -1.9928584 -1.3114452 -1.2880124 -3.3791175 -198.03638 0 2308200 -198.03639 -198.03639 0.38180382 0.32427751 0.38758646 0.43354748 -198.03639 0 2308300 -198.03639 -198.03639 0.13273163 0.043513208 0.054132219 0.30054946 -198.03639 0 2308400 -198.03639 -198.03639 0.29427346 0.15103023 0.28889126 0.44289889 -198.03639 0 2308500 -198.03639 -198.03639 0.19972049 0.26246716 0.25226565 0.084428676 -198.03639 0 2308600 -198.03639 -198.03639 0.013334968 0.047489799 0.043824321 -0.051309216 -198.03639 0 2308700 -198.03639 -198.03639 -0.022257894 0.0031347858 -0.01887112 -0.051037348 -198.03639 0 2308800 -198.03639 -198.03639 0.003938766 0.012147117 -0.0018448911 0.0015140726 -198.03639 0 2308900 -198.03639 -198.03639 -1.9917983e-06 -4.431713e-06 3.8107723e-06 -5.354454e-06 -198.03639 0 2309000 -198.03639 -198.03639 -2.6109643e-07 1.5700385e-05 -3.4995913e-06 -1.2984083e-05 -198.03639 0 2309028 -198.03639 -198.03639 9.0038115e-06 6.7261896e-05 6.9096986e-05 -0.00010934745 -198.03639 0 Loop time of 17.0014 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.035402241 -198.036393105 -198.036393105 Force two-norm initial, final = 0.420171 5.95863e-07 Force max component initial, final = 0.321538 4.4561e-07 Final line search alpha, max atom move = 1 4.4561e-07 Iterations, force evaluations = 1059 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.304 | 15.304 | 15.304 | 0.0 | 90.02 Neigh | 0.63124 | 0.63124 | 0.63124 | 0.0 | 3.71 Comm | 0.28366 | 0.28366 | 0.28366 | 0.0 | 1.67 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.010362 | 0.010362 | 0.010362 | 0.0 | 0.06 Other | | 0.7715 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 188 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2309028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2309028 -197.99422 -197.99422 14.70913 -57.490115 21.765061 79.852444 -197.99422 0 2309100 -197.99513 -197.99513 0.29669647 8.7517733 -0.15391366 -7.7077703 -197.99513 0 2309200 -197.99516 -197.99516 -0.15152188 0.18634202 -0.50388617 -0.1370215 -197.99516 0 2309300 -197.99516 -197.99516 -0.83092753 -0.72264237 -1.3477862 -0.422354 -197.99516 0 2309400 -197.99516 -197.99516 0.055499501 0.098976139 -0.043712889 0.11123525 -197.99516 0 2309500 -197.99516 -197.99516 -0.033360963 -0.010510807 -0.015221068 -0.074351014 -197.99516 0 2309600 -197.99516 -197.99516 -0.15009303 -0.23504808 -0.21134687 -0.0038841319 -197.99516 0 2309700 -197.99516 -197.99516 -0.03800995 -0.089289529 -0.10543028 0.08068996 -197.99516 0 2309800 -197.99516 -197.99516 -0.12070445 0.022235926 -0.19185418 -0.19249509 -197.99516 0 2309900 -197.99516 -197.99516 0.035865206 0.089699915 0.074820522 -0.056924819 -197.99516 0 2310000 -197.99516 -197.99516 0.0014865468 -0.00010459823 -0.002429825 0.0069940636 -197.99516 0 2310100 -197.99516 -197.99516 0.0056270253 0.0051107695 0.0029310136 0.0088392927 -197.99516 0 2310200 -197.99516 -197.99516 0.00021611572 -0.0023967495 -0.00058631428 0.0036314109 -197.99516 0 2310300 -197.99516 -197.99516 -0.0013281702 -0.0019466197 -0.002344409 0.00030651813 -197.99516 0 2310400 -197.99516 -197.99516 -0.00074686496 -0.00063412625 -0.00015833088 -0.0014481378 -197.99516 0 2310500 -197.99516 -197.99516 2.319212e-05 2.1447928e-05 2.5533941e-05 2.259449e-05 -197.99516 0 2310600 -197.99516 -197.99516 -8.4222788e-09 -3.1666849e-08 1.3793193e-08 -7.3931797e-09 -197.99516 0 2310619 -197.99516 -197.99516 1.0033023e-09 1.0636167e-09 2.2412743e-09 -2.9498401e-10 -197.99516 0 Loop time of 25.0396 on 1 procs for 1591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.994221448 -197.995161218 -197.995161218 Force two-norm initial, final = 0.415427 2.19885e-11 Force max component initial, final = 0.325508 9.13606e-12 Final line search alpha, max atom move = 1 9.13606e-12 Iterations, force evaluations = 1591 3182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.199 | 23.199 | 23.199 | 0.0 | 92.65 Neigh | 0.44273 | 0.44273 | 0.44273 | 0.0 | 1.77 Comm | 0.29312 | 0.29312 | 0.29312 | 0.0 | 1.17 Output | 0.00070071 | 0.00070071 | 0.00070071 | 0.0 | 0.00 Modify | 0.011505 | 0.011505 | 0.011505 | 0.0 | 0.05 Other | | 1.093 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 124 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 : 2310619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2310619 -198.03416 -198.03416 -13.029384 3.6175794 29.581423 -72.287154 -198.03416 0 2310700 -198.03493 -198.03493 0.79065185 1.4800295 2.9271267 -2.0352006 -198.03493 0 2310800 -198.03497 -198.03497 1.1174337 0.13047263 1.5117174 1.7101109 -198.03497 0 2310900 -198.03497 -198.03497 0.049570325 -0.23698257 0.60041044 -0.2147169 -198.03497 0 2311000 -198.03497 -198.03497 0.099915223 0.10220927 0.15504338 0.042493021 -198.03497 0 2311100 -198.03497 -198.03497 -0.032839398 -0.037245471 -0.036442319 -0.024830405 -198.03497 0 2311200 -198.03497 -198.03497 0.00017676707 -0.0014864031 -0.0017378359 0.0037545402 -198.03497 0 2311300 -198.03497 -198.03497 0.0041824928 0.0080945127 -0.0019789586 0.0064319244 -198.03497 0 2311331 -198.03497 -198.03497 0.0012056079 0.0021316707 0.00071423256 0.00077092047 -198.03497 0 Loop time of 11.6667 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 = -198.034159631 -198.034972464 -198.034972464 Force two-norm initial, final = 0.323839 2.27663e-05 Force max component initial, final = 0.294709 8.68974e-06 Final line search alpha, max atom move = 1 8.68974e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.476 | 10.476 | 10.476 | 0.0 | 89.80 Neigh | 0.6043 | 0.6043 | 0.6043 | 0.0 | 5.18 Comm | 0.17838 | 0.17838 | 0.17838 | 0.0 | 1.53 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0016017 | 0.0016017 | 0.0016017 | 0.0 | 0.01 Other | | 0.4058 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 156 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 : 2311331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2311331 -197.99933 -197.99933 12.835641 -51.479397 22.720989 67.265331 -197.99933 0 2311400 -197.99997 -197.99997 1.9153312 -0.54519403 2.0668942 4.2242935 -197.99997 0 2311500 -198 -198 1.1476842 0.55965181 -0.4304058 3.3138066 -198 0 2311600 -198 -198 -0.46883302 -0.78772836 -0.68811417 0.069343483 -198 0 2311700 -198 -198 -0.0030433539 -0.03638554 -0.095933132 0.12318861 -198 0 2311800 -198 -198 -0.2125816 -0.15073782 -0.1931479 -0.29385907 -198 0 2311900 -198 -198 -0.0050204313 -0.0056177904 -0.0099281744 0.00048467091 -198 0 2312000 -198 -198 0.00068245269 -0.00010896696 -0.0049102634 0.0070665885 -198 0 2312100 -198 -198 -0.00026322223 -0.00057876742 -0.0064668218 0.0062559226 -198 0 2312200 -198 -198 -0.0020887308 -0.0017977222 -0.0069129384 0.0024444682 -198 0 2312300 -198 -198 -0.0051631237 -0.0055365651 -0.0086295152 -0.001323291 -198 0 2312400 -198 -198 0.0012539695 -0.0010654019 0.00087994791 0.0039473624 -198 0 2312497 -198 -198 -2.3421819e-05 -5.9039191e-05 -7.40293e-05 6.2803036e-05 -198 0 Loop time of 18.9416 on 1 procs for 1166 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.999327312 -198.000003335 -198.000003335 Force two-norm initial, final = 0.361295 4.63887e-07 Force max component initial, final = 0.274195 3.0176e-07 Final line search alpha, max atom move = 1 3.0176e-07 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.019 | 17.019 | 17.019 | 0.0 | 89.85 Neigh | 0.84829 | 0.84829 | 0.84829 | 0.0 | 4.48 Comm | 0.38153 | 0.38153 | 0.38153 | 0.0 | 2.01 Output | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.00 Modify | 0.0024955 | 0.0024955 | 0.0024955 | 0.0 | 0.01 Other | | 0.6894 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 219 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2312497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2312497 -197.97047 -197.97047 10.849936 -41.368476 17.260595 56.657689 -197.97047 0 2312500 -197.97053 -197.97053 -0.5899145 7.7388569 -20.404124 10.895524 -197.97053 0 2312600 -197.97092 -197.97092 3.4296279 1.3000672 2.9581228 6.0306937 -197.97092 0 2312700 -197.97094 -197.97094 0.39139204 0.25940085 0.40019887 0.5145764 -197.97094 0 2312800 -197.97094 -197.97094 -0.22045867 -0.32405319 -0.16198309 -0.17533972 -197.97094 0 2312900 -197.97094 -197.97094 0.014374885 0.0059056203 0.011339206 0.025879828 -197.97094 0 2313000 -197.97094 -197.97094 -0.0067742858 -0.013747622 -0.011644149 0.0050689137 -197.97094 0 2313100 -197.97094 -197.97094 -0.0048025639 0.00408007 -0.063639103 0.045151342 -197.97094 0 2313200 -197.97094 -197.97094 0.0046219369 0.033872385 -0.022554097 0.0025475225 -197.97094 0 2313300 -197.97094 -197.97094 -0.0015384762 0.01714332 -0.012844116 -0.0089146327 -197.97094 0 2313400 -197.97094 -197.97094 0.0022238074 0.0021197781 0.0036080189 0.00094362527 -197.97094 0 2313500 -197.97094 -197.97094 2.6904029e-05 0.0023003094 0.0014706729 -0.0036902702 -197.97094 0 2313600 -197.97094 -197.97094 4.4938072e-06 -1.527859e-05 7.460511e-06 2.12995e-05 -197.97094 0 2313700 -197.97094 -197.97094 9.9147688e-07 1.7938042e-06 2.125442e-06 -9.4481556e-07 -197.97094 0 2313800 -197.97094 -197.97094 -9.0275095e-09 -1.3702261e-08 -1.0783456e-08 -2.596812e-09 -197.97094 0 2313900 -197.97094 -197.97094 -9.2838708e-10 1.4151671e-09 -4.7773619e-10 -3.7225921e-09 -197.97094 0 2313916 -197.97094 -197.97094 8.8677861e-10 3.5249719e-09 3.0367272e-10 -1.1683087e-09 -197.97094 0 Loop time of 22.3957 on 1 procs for 1419 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.97046586 -197.97093803 -197.97093803 Force two-norm initial, final = 0.297716 1.52849e-11 Force max component initial, final = 0.230983 1.43752e-11 Final line search alpha, max atom move = 1 1.43752e-11 Iterations, force evaluations = 1419 2837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.495 | 20.495 | 20.495 | 0.0 | 91.51 Neigh | 0.5858 | 0.5858 | 0.5858 | 0.0 | 2.62 Comm | 0.39285 | 0.39285 | 0.39285 | 0.0 | 1.75 Output | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.00 Modify | 0.0030336 | 0.0030336 | 0.0030336 | 0.0 | 0.01 Other | | 0.9182 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 158 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2313916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2313916 -197.94923 -197.94923 7.7699129 -29.684849 12.157504 40.837084 -197.94923 0 2314000 -197.94947 -197.94947 -0.87320287 -0.6712844 -0.10481323 -1.843511 -197.94947 0 2314100 -197.94948 -197.94948 -0.58657189 -1.1808144 -0.53059012 -0.048311201 -197.94948 0 2314200 -197.94948 -197.94948 -0.10017688 -0.077821101 0.038090801 -0.26080035 -197.94948 0 2314300 -197.94948 -197.94948 0.019005549 -0.013624753 0.011798185 0.058843214 -197.94948 0 2314400 -197.94948 -197.94948 -0.060006003 -0.1108835 -0.12318637 0.054051865 -197.94948 0 2314500 -197.94948 -197.94948 -0.030007959 -0.058805581 -0.05630598 0.025087685 -197.94948 0 2314600 -197.94948 -197.94948 -0.0034072305 0.0013179628 -0.0043396554 -0.0071999988 -197.94948 0 2314700 -197.94948 -197.94948 -0.0024373214 0.0083773513 -0.0021532459 -0.013536069 -197.94948 0 2314800 -197.94948 -197.94948 -0.0014478166 -0.0076049703 0.0033946075 -0.00013308688 -197.94948 0 2314900 -197.94948 -197.94948 0.00065111257 0.0012273022 7.9486918e-06 0.00071808677 -197.94948 0 2315000 -197.94948 -197.94948 0.00016823053 0.00012628451 0.00019970818 0.00017869889 -197.94948 0 2315075 -197.94948 -197.94948 0.00013577301 0.00033080097 -6.4971057e-05 0.00014148911 -197.94948 0 Loop time of 18.1165 on 1 procs for 1159 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.949226187 -197.949478484 -197.949478484 Force two-norm initial, final = 0.214153 1.49329e-06 Force max component initial, final = 0.166504 1.34907e-06 Final line search alpha, max atom move = 1 1.34907e-06 Iterations, force evaluations = 1159 2317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.708 | 16.708 | 16.708 | 0.0 | 92.22 Neigh | 0.40134 | 0.40134 | 0.40134 | 0.0 | 2.22 Comm | 0.26171 | 0.26171 | 0.26171 | 0.0 | 1.44 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.00 Modify | 0.026916 | 0.026916 | 0.026916 | 0.0 | 0.15 Other | | 0.7185 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 2315075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2315075 -197.93667 -197.93667 5.0777806 -17.189554 7.6410862 24.78181 -197.93667 0 2315100 -197.93675 -197.93675 -0.61026828 -2.2855399 0.086053832 0.36868121 -197.93675 0 2315200 -197.93676 -197.93676 0.36611404 0.18632261 0.89483869 0.017180833 -197.93676 0 2315300 -197.93676 -197.93676 -0.17823271 -0.13701045 -0.46878034 0.071092667 -197.93676 0 2315400 -197.93676 -197.93676 0.038666917 -0.00062394756 0.012399202 0.1042255 -197.93676 0 2315500 -197.93676 -197.93676 0.013601039 0.0091360896 0.010133209 0.02153382 -197.93676 0 2315600 -197.93676 -197.93676 -0.0026840799 -0.00079863566 -0.0019180755 -0.0053355285 -197.93676 0 2315651 -197.93676 -197.93676 0.0016103273 0.0066537004 0.0032256472 -0.0050483656 -197.93676 0 Loop time of 9.20875 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.936668577 -197.93675955 -197.93675955 Force two-norm initial, final = 0.128322 3.993e-05 Force max component initial, final = 0.10105 2.71347e-05 Final line search alpha, max atom move = 1 2.71347e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3507 | 8.3507 | 8.3507 | 0.0 | 90.68 Neigh | 0.32047 | 0.32047 | 0.32047 | 0.0 | 3.48 Comm | 0.18887 | 0.18887 | 0.18887 | 0.0 | 2.05 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.00 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.01 Other | | 0.3473 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 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 : 2315651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2315651 -197.93354 -197.93354 2.3230822 -4.1770115 3.4582309 7.6880271 -197.93354 0 2315700 -197.93355 -197.93355 0.13721708 0.1037421 0.19566143 0.11224771 -197.93355 0 2315800 -197.93355 -197.93355 0.23086828 0.25109622 0.46680743 -0.025298814 -197.93355 0 2315900 -197.93355 -197.93355 0.10469751 0.071770925 0.051671057 0.19065055 -197.93355 0 2316000 -197.93355 -197.93355 0.12737163 0.055615295 0.071843112 0.25465647 -197.93355 0 2316100 -197.93355 -197.93355 -0.017372131 -0.028513604 -0.01938719 -0.0042155996 -197.93355 0 2316200 -197.93355 -197.93355 0.0023294496 0.0014147926 0.0026418981 0.002931658 -197.93355 0 2316300 -197.93355 -197.93355 -0.0031171365 -0.004452443 0.00044637408 -0.0053453407 -197.93355 0 2316400 -197.93355 -197.93355 4.8910768e-05 0.00011493938 0.00023750373 -0.00020571081 -197.93355 0 2316500 -197.93355 -197.93355 -1.9963302e-06 -2.2745265e-06 -1.1716978e-06 -2.5427665e-06 -197.93355 0 2316519 -197.93355 -197.93355 -1.4032892e-07 -1.4139696e-07 -6.5791103e-08 -2.1379869e-07 -197.93355 0 Loop time of 13.3077 on 1 procs for 868 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.933543452 -197.933554564 -197.933554564 Force two-norm initial, final = 0.0388989 1.92851e-09 Force max component initial, final = 0.0313502 8.71822e-10 Final line search alpha, max atom move = 1 8.71822e-10 Iterations, force evaluations = 868 1735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.564 | 12.564 | 12.564 | 0.0 | 94.41 Neigh | 0.017037 | 0.017037 | 0.017037 | 0.0 | 0.13 Comm | 0.196 | 0.196 | 0.196 | 0.0 | 1.47 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0017915 | 0.0017915 | 0.0017915 | 0.0 | 0.01 Other | | 0.5287 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2316519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2316519 -197.94002 -197.94002 -1.7525096 8.8981486 -2.7884914 -11.367186 -197.94002 0 2316600 -197.94004 -197.94004 0.021703721 0.1170658 -0.16758174 0.11562711 -197.94004 0 2316700 -197.94004 -197.94004 0.11752039 0.14257922 0.076060885 0.13392106 -197.94004 0 2316800 -197.94004 -197.94004 0.024648103 -0.032794927 -0.021272713 0.12801195 -197.94004 0 2316900 -197.94004 -197.94004 -0.0043480809 -0.0047588459 -0.0039620952 -0.0043233016 -197.94004 0 2317000 -197.94004 -197.94004 0.013787383 0.015307902 0.016036734 0.010017514 -197.94004 0 2317100 -197.94004 -197.94004 0.0066700252 0.0066393632 0.0099080404 0.0034626721 -197.94004 0 2317200 -197.94004 -197.94004 0.0050721212 0.0075452933 0.0050566774 0.002614393 -197.94004 0 2317300 -197.94004 -197.94004 -0.0042226114 0.0056689446 0.0055758135 -0.023912592 -197.94004 0 2317400 -197.94004 -197.94004 -0.00098881549 -0.0002038845 -0.001085928 -0.0016766339 -197.94004 0 2317500 -197.94004 -197.94004 -7.1282543e-05 -6.4647999e-05 -0.00010143905 -4.7760579e-05 -197.94004 0 2317600 -197.94004 -197.94004 8.0544101e-06 -9.2392581e-06 -7.2281265e-06 4.0630615e-05 -197.94004 0 2317700 -197.94004 -197.94004 -7.1357391e-08 -8.1869482e-08 -5.0541372e-08 -8.1661318e-08 -197.94004 0 2317800 -197.94004 -197.94004 2.2945797e-08 2.6671187e-08 1.9896674e-09 4.0176538e-08 -197.94004 0 2317900 -197.94004 -197.94004 -4.0404554e-10 -1.3120755e-09 1.009515e-09 -9.0957608e-10 -197.94004 0 2317933 -197.94004 -197.94004 -1.1733962e-09 -2.8565494e-10 -5.0971895e-10 -2.7248146e-09 -197.94004 0 Loop time of 21.871 on 1 procs for 1414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.940018934 -197.940042923 -197.940042923 Force two-norm initial, final = 0.0607786 1.52474e-11 Force max component initial, final = 0.046354 1.11117e-11 Final line search alpha, max atom move = 1 1.11117e-11 Iterations, force evaluations = 1414 2828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.587 | 20.587 | 20.587 | 0.0 | 94.13 Neigh | 0.12653 | 0.12653 | 0.12653 | 0.0 | 0.58 Comm | 0.25331 | 0.25331 | 0.25331 | 0.0 | 1.16 Output | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.00 Modify | 0.011167 | 0.011167 | 0.011167 | 0.0 | 0.05 Other | | 0.8924 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 20 Dangerous builds = 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 : 2317933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2317933 -197.95573 -197.95573 -7.1671586 19.447095 -9.8106514 -31.137919 -197.95573 0 2318000 -197.95586 -197.95586 1.468384 0.78265775 3.8865719 -0.26407777 -197.95586 0 2318100 -197.95587 -197.95587 0.2509804 0.20677942 -0.16314432 0.70930611 -197.95587 0 2318200 -197.95587 -197.95587 0.029999679 -0.037370844 -0.029619881 0.15698976 -197.95587 0 2318300 -197.95587 -197.95587 0.020362627 0.0091066887 -0.031712989 0.083694181 -197.95587 0 2318400 -197.95587 -197.95587 -0.010608703 -0.041127266 -0.035173942 0.044475101 -197.95587 0 2318500 -197.95587 -197.95587 0.0019683952 0.0034021597 -0.0031512662 0.0056542921 -197.95587 0 2318600 -197.95587 -197.95587 -0.010971495 -0.017164522 -0.0061193171 -0.0096306468 -197.95587 0 2318700 -197.95587 -197.95587 -1.83366e-05 -2.8189339e-05 8.3712758e-06 -3.5191736e-05 -197.95587 0 2318743 -197.95587 -197.95587 -1.0736811e-06 -2.5885772e-06 -5.7452491e-07 -5.7941147e-08 -197.95587 0 Loop time of 12.9681 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.955732318 -197.95587102 -197.95587102 Force two-norm initial, final = 0.156681 9.51035e-08 Force max component initial, final = 0.126974 2.2099e-08 Final line search alpha, max atom move = 0.5 1.10495e-08 Iterations, force evaluations = 810 1619 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.877 | 11.877 | 11.877 | 0.0 | 91.58 Neigh | 0.40709 | 0.40709 | 0.40709 | 0.0 | 3.14 Comm | 0.25984 | 0.25984 | 0.25984 | 0.0 | 2.00 Output | 0.0085554 | 0.0085554 | 0.0085554 | 0.0 | 0.07 Modify | 0.0017385 | 0.0017385 | 0.0017385 | 0.0 | 0.01 Other | | 0.4142 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 126 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 : 2318743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2318743 -197.97981 -197.97981 -9.3907236 32.979848 -14.478052 -46.673967 -197.97981 0 2318800 -197.98008 -197.98008 1.1147153 -0.097046506 -1.020178 4.4613703 -197.98008 0 2318900 -197.98012 -197.98012 -0.18630607 -0.77086374 -0.32703385 0.53897938 -197.98012 0 2319000 -197.98012 -197.98012 0.29499822 0.30252641 0.41650363 0.16596462 -197.98012 0 2319100 -197.98013 -197.98013 -0.0045695513 0.0034101478 -0.072168312 0.05504951 -197.98013 0 2319200 -197.98013 -197.98013 0.059175826 0.023821085 0.029435881 0.12427051 -197.98013 0 2319300 -197.98013 -197.98013 0.059187307 0.038842906 0.040981168 0.097737847 -197.98013 0 2319400 -197.98013 -197.98013 0.081319909 0.056144492 0.059430973 0.12838426 -197.98013 0 2319500 -197.98013 -197.98013 -0.0078645024 -0.017574165 -0.022375044 0.016355703 -197.98013 0 2319600 -197.98013 -197.98013 -0.0032304975 0.011636804 0.037253909 -0.058582205 -197.98013 0 2319700 -197.98013 -197.98013 -0.046526887 -0.045777557 -0.051754833 -0.042048271 -197.98013 0 2319778 -197.98013 -197.98013 -0.00069948157 -0.00063620578 -0.00039730486 -0.0010649341 -197.98013 0 Loop time of 16.4505 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.979808968 -197.980125319 -197.980125319 Force two-norm initial, final = 0.242947 6.45818e-06 Force max component initial, final = 0.190314 4.34262e-06 Final line search alpha, max atom move = 1 4.34262e-06 Iterations, force evaluations = 1035 2069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.794 | 14.794 | 14.794 | 0.0 | 89.93 Neigh | 0.58532 | 0.58532 | 0.58532 | 0.0 | 3.56 Comm | 0.28659 | 0.28659 | 0.28659 | 0.0 | 1.74 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.002187 | 0.002187 | 0.002187 | 0.0 | 0.01 Other | | 0.7823 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 148 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2319778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2319778 -198.01103 -198.01103 -10.699932 43.761063 -17.760037 -58.100821 -198.01103 0 2319800 -198.01147 -198.01147 -0.55324718 0.7773641 0.34162962 -2.7787353 -198.01147 0 2319900 -198.01154 -198.01154 -1.5563518 -3.1415614 -3.0316607 1.5041669 -198.01154 0 2320000 -198.01155 -198.01155 0.74857007 0.50037101 1.0159736 0.72936562 -198.01155 0 2320100 -198.01155 -198.01155 0.12903009 -0.038889348 0.061644384 0.36433522 -198.01155 0 2320200 -198.01155 -198.01155 0.13306644 0.18107423 0.15659328 0.061531798 -198.01155 0 2320300 -198.01155 -198.01155 0.033463767 0.063013301 0.067443999 -0.030066 -198.01155 0 2320400 -198.01155 -198.01155 0.010252303 0.01804022 0.012818408 -0.00010171892 -198.01155 0 2320500 -198.01155 -198.01155 -0.0022712155 0.0039471549 -0.0043224979 -0.0064383037 -198.01155 0 2320600 -198.01155 -198.01155 -0.00026718694 0.00070172023 -0.0019056157 0.00040233463 -198.01155 0 2320700 -198.01155 -198.01155 0.00059381716 -0.00032202674 0.0021664166 -6.2938363e-05 -198.01155 0 2320800 -198.01155 -198.01155 -0.0014238405 -0.00087005669 -0.0019400291 -0.0014614358 -198.01155 0 2320900 -198.01155 -198.01155 4.653506e-05 0.00027711038 0.00017696347 -0.00031446868 -198.01155 0 2321000 -198.01155 -198.01155 3.3896141e-05 7.7405688e-05 -5.221171e-06 2.9503906e-05 -198.01155 0 2321100 -198.01155 -198.01155 8.6316151e-09 -4.5962065e-07 2.821035e-07 2.0341199e-07 -198.01155 0 2321200 -198.01155 -198.01155 2.7892391e-10 1.6223217e-09 -2.0329728e-09 1.2474229e-09 -198.01155 0 2321300 -198.01155 -198.01155 1.5931197e-09 -1.0668678e-11 6.5495951e-10 4.1350682e-09 -198.01155 0 2321304 -198.01155 -198.01155 6.2708961e-10 -1.1320576e-09 1.2339188e-09 1.7794077e-09 -198.01155 0 Loop time of 24.1845 on 1 procs for 1526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.011034455 -198.011552501 -198.011552501 Force two-norm initial, final = 0.308568 1.73288e-11 Force max component initial, final = 0.236884 7.25564e-12 Final line search alpha, max atom move = 1 7.25564e-12 Iterations, force evaluations = 1526 3051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.974 | 21.974 | 21.974 | 0.0 | 90.86 Neigh | 0.76917 | 0.76917 | 0.76917 | 0.0 | 3.18 Comm | 0.36416 | 0.36416 | 0.36416 | 0.0 | 1.51 Output | 0.00071573 | 0.00071573 | 0.00071573 | 0.0 | 0.00 Modify | 0.0031927 | 0.0031927 | 0.0031927 | 0.0 | 0.01 Other | | 1.073 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 198 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2321304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2321304 -198.04741 -198.04741 -13.534859 50.964991 -22.653978 -68.915591 -198.04741 0 2321400 -198.04811 -198.04811 0.53121747 -1.9214874 -0.92157298 4.4367128 -198.04811 0 2321500 -198.04812 -198.04812 -0.064929337 -0.030949071 -0.21822625 0.054387313 -198.04812 0 2321600 -198.04812 -198.04812 -0.062756532 -0.039917203 -0.091834785 -0.056517609 -198.04812 0 2321700 -198.04813 -198.04813 -0.13999648 -0.18309498 -0.063167616 -0.17372684 -198.04813 0 2321800 -198.04813 -198.04813 -0.0066821517 -0.0099872521 -0.014903687 0.0048444844 -198.04813 0 2321900 -198.04813 -198.04813 -0.0154891 -0.019867779 -0.034566938 0.0079674186 -198.04813 0 2322000 -198.04813 -198.04813 0.0014868824 0.0053676219 0.005151159 -0.0060581339 -198.04813 0 2322047 -198.04813 -198.04813 0.0031100563 0.000919624 0.0010409751 0.0073695698 -198.04813 0 Loop time of 11.8797 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 = -198.04740583 -198.048125152 -198.048125152 Force two-norm initial, final = 0.3652 3.96266e-05 Force max component initial, final = 0.280948 3.00472e-05 Final line search alpha, max atom move = 1 3.00472e-05 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.806 | 10.806 | 10.806 | 0.0 | 90.97 Neigh | 0.42255 | 0.42255 | 0.42255 | 0.0 | 3.56 Comm | 0.17577 | 0.17577 | 0.17577 | 0.0 | 1.48 Output | 0.00036168 | 0.00036168 | 0.00036168 | 0.0 | 0.00 Modify | 0.0015118 | 0.0015118 | 0.0015118 | 0.0 | 0.01 Other | | 0.4731 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 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 : 2322047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2322047 -198.08646 -198.08646 -13.246067 56.443644 -25.615887 -70.565956 -198.08646 0 2322100 -198.08721 -198.08721 -0.2099654 1.3964581 -5.4588638 3.4325095 -198.08721 0 2322200 -198.08726 -198.08726 3.0200102 4.7632833 4.9521778 -0.65543041 -198.08726 0 2322300 -198.08728 -198.08728 -0.056618735 0.023696399 0.047407791 -0.2409604 -198.08728 0 2322400 -198.08728 -198.08728 0.36533036 0.19034565 0.47644806 0.42919738 -198.08728 0 2322500 -198.08728 -198.08728 0.15081475 0.18162861 0.22444672 0.046368937 -198.08728 0 2322600 -198.08728 -198.08728 -0.082533606 -0.036827388 -0.033386448 -0.17738698 -198.08728 0 2322700 -198.08728 -198.08728 -0.059129863 -0.05094749 -0.052189244 -0.074252855 -198.08728 0 2322800 -198.08728 -198.08728 0.10515937 0.048411034 0.069327621 0.19773945 -198.08728 0 2322900 -198.08728 -198.08728 -0.00088089229 -0.0037863495 -0.0050499315 0.0061936041 -198.08728 0 2323000 -198.08728 -198.08728 -0.00055962633 -0.0025125594 -0.00017884533 0.0010125258 -198.08728 0 2323100 -198.08728 -198.08728 -0.0017657183 0.00020989667 -0.0007997519 -0.0047072996 -198.08728 0 2323200 -198.08728 -198.08728 -0.0010637796 -0.001057515 -0.00093245534 -0.0012013684 -198.08728 0 2323300 -198.08728 -198.08728 1.3953607e-08 -6.0970885e-07 -7.6423304e-07 1.4158027e-06 -198.08728 0 2323400 -198.08728 -198.08728 -9.751728e-08 -9.7011568e-08 -9.2294366e-08 -1.0324591e-07 -198.08728 0 2323445 -198.08728 -198.08728 -1.9040838e-08 -5.8928915e-09 -5.392676e-08 2.6971382e-09 -198.08728 0 Loop time of 22.2908 on 1 procs for 1398 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.086459959 -198.08727698 -198.08727698 Force two-norm initial, final = 0.3869 2.229e-10 Force max component initial, final = 0.287638 2.19827e-10 Final line search alpha, max atom move = 1 2.19827e-10 Iterations, force evaluations = 1398 2796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.07 | 20.07 | 20.07 | 0.0 | 90.04 Neigh | 0.93073 | 0.93073 | 0.93073 | 0.0 | 4.18 Comm | 0.40733 | 0.40733 | 0.40733 | 0.0 | 1.83 Output | 0.00059438 | 0.00059438 | 0.00059438 | 0.0 | 0.00 Modify | 0.0029528 | 0.0029528 | 0.0029528 | 0.0 | 0.01 Other | | 0.8794 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 194 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2323445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2323445 -198.12503 -198.12503 -12.446523 58.037704 -27.812807 -67.564466 -198.12503 0 2323500 -198.12577 -198.12577 -0.62528004 -1.3176389 -2.3196555 1.7614543 -198.12577 0 2323600 -198.12582 -198.12582 0.29153153 1.6512725 1.7910169 -2.5676949 -198.12582 0 2323700 -198.12583 -198.12583 0.60894874 1.6467997 0.098297676 0.081748829 -198.12583 0 2323800 -198.12583 -198.12583 0.20730149 0.17400129 0.10905205 0.33885113 -198.12583 0 2323900 -198.12583 -198.12583 -0.03795708 -0.0022379588 -0.0073519092 -0.10428137 -198.12583 0 2324000 -198.12583 -198.12583 0.013377324 -0.062191965 0.022814739 0.079509198 -198.12583 0 2324100 -198.12583 -198.12583 -0.015984698 -0.022626405 -0.020694016 -0.004633672 -198.12583 0 2324200 -198.12583 -198.12583 -0.0018992739 -0.008078754 0.0052980062 -0.0029170738 -198.12583 0 2324300 -198.12583 -198.12583 -3.4475342e-09 -4.7977676e-07 -5.82227e-07 1.0516612e-06 -198.12583 0 2324400 -198.12583 -198.12583 -8.8027584e-10 -2.2473092e-09 -5.4509053e-09 5.0573869e-09 -198.12583 0 2324500 -198.12583 -198.12583 -4.1862121e-09 3.0582729e-08 -3.4521904e-08 -8.6194615e-09 -198.12583 0 2324543 -198.12583 -198.12583 1.0767006e-08 2.4615743e-08 2.0127258e-08 -1.2441983e-08 -198.12583 0 Loop time of 18.0134 on 1 procs for 1098 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.125028397 -198.125830771 -198.125830771 Force two-norm initial, final = 0.384262 1.39276e-10 Force max component initial, final = 0.275369 1.00279e-10 Final line search alpha, max atom move = 1 1.00279e-10 Iterations, force evaluations = 1098 2196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.892 | 15.892 | 15.892 | 0.0 | 88.22 Neigh | 1.0807 | 1.0807 | 1.0807 | 0.0 | 6.00 Comm | 0.26849 | 0.26849 | 0.26849 | 0.0 | 1.49 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.0022712 | 0.0022712 | 0.0022712 | 0.0 | 0.01 Other | | 0.7691 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 250 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2324543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2324543 -198.15947 -198.15947 -9.7283632 58.047414 -28.593135 -58.639368 -198.15947 0 2324600 -198.16009 -198.16009 -3.0486184 -1.6888198 -3.984866 -3.4721693 -198.16009 0 2324700 -198.16012 -198.16012 -2.1860632 -0.36079971 -3.4512178 -2.7461721 -198.16012 0 2324800 -198.16012 -198.16012 0.16800523 0.14138182 0.22176199 0.14087187 -198.16012 0 2324900 -198.16012 -198.16012 0.048677317 0.019143404 0.031464974 0.095423572 -198.16012 0 2325000 -198.16013 -198.16013 0.12863384 0.08176222 0.074200961 0.22993835 -198.16013 0 2325100 -198.16013 -198.16013 0.13191141 0.078945468 0.090243264 0.22654549 -198.16013 0 2325200 -198.16013 -198.16013 0.12554001 0.081766466 0.074665013 0.22018854 -198.16013 0 2325300 -198.16013 -198.16013 -0.011304574 -0.014863685 -0.017827537 -0.0012225009 -198.16013 0 2325400 -198.16013 -198.16013 -0.054336252 -0.038549204 -0.035682763 -0.088776789 -198.16013 0 2325500 -198.16013 -198.16013 0.02244915 0.026261902 0.026094895 0.014990652 -198.16013 0 2325600 -198.16013 -198.16013 0.0025575622 0.0010170576 0.001225108 0.005430521 -198.16013 0 2325700 -198.16013 -198.16013 0.0189154 0.038356206 0.0099441417 0.0084458516 -198.16013 0 2325800 -198.16013 -198.16013 -0.0035299066 -0.0039169852 -0.0035415599 -0.0031311748 -198.16013 0 2325900 -198.16013 -198.16013 -0.0037963364 -0.0050001831 -0.0018850695 -0.0045037564 -198.16013 0 2326000 -198.16013 -198.16013 -0.00019726419 -0.00065808071 -0.0011923733 0.0012586615 -198.16013 0 2326100 -198.16013 -198.16013 -3.1945482e-06 -2.5678789e-06 -5.9167703e-06 -1.0989955e-06 -198.16013 0 2326200 -198.16013 -198.16013 -2.7817005e-07 1.384354e-07 -7.2633672e-07 -2.4660883e-07 -198.16013 0 2326300 -198.16013 -198.16013 1.6031016e-08 -2.1206748e-09 5.9270674e-08 -9.0569508e-09 -198.16013 0 2326400 -198.16013 -198.16013 1.818919e-11 1.2020407e-10 4.6583221e-11 -1.1221972e-10 -198.16013 0 2326421 -198.16013 -198.16013 2.8005544e-09 6.4097469e-09 4.4970225e-10 1.5422139e-09 -198.16013 0 Loop time of 29.4913 on 1 procs for 1878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.159471104 -198.1601258 -198.1601258 Force two-norm initial, final = 0.359219 2.71015e-11 Force max component initial, final = 0.238966 2.61088e-11 Final line search alpha, max atom move = 1 2.61088e-11 Iterations, force evaluations = 1878 3756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.176 | 27.176 | 27.176 | 0.0 | 92.15 Neigh | 0.70976 | 0.70976 | 0.70976 | 0.0 | 2.41 Comm | 0.41965 | 0.41965 | 0.41965 | 0.0 | 1.42 Output | 0.00083613 | 0.00083613 | 0.00083613 | 0.0 | 0.00 Modify | 0.01209 | 0.01209 | 0.01209 | 0.0 | 0.04 Other | | 1.173 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 160 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 : 2326421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2326421 -198.18592 -198.18592 -8.1137134 50.992824 -28.963726 -46.370238 -198.18592 0 2326500 -198.1863 -198.1863 0.79205047 1.5770433 1.6827191 -0.883611 -198.1863 0 2326600 -198.18633 -198.18633 -0.22318108 0.01922371 -0.44019448 -0.24857247 -198.18633 0 2326700 -198.18633 -198.18633 0.26312124 0.24768123 0.27491137 0.26677112 -198.18633 0 2326800 -198.18633 -198.18633 0.24386266 0.63716572 -0.39845639 0.49287865 -198.18633 0 2326900 -198.18633 -198.18633 0.077880639 0.14632173 0.14007547 -0.052755281 -198.18633 0 2327000 -198.18633 -198.18633 0.066576052 0.13306673 0.13444496 -0.067783536 -198.18633 0 2327100 -198.18633 -198.18633 0.099372647 0.18344868 0.18124175 -0.066572489 -198.18633 0 2327200 -198.18633 -198.18633 0.018794823 0.0060430479 0.0092718164 0.041069605 -198.18633 0 2327300 -198.18633 -198.18633 0.026927999 0.013301335 0.031600529 0.035882134 -198.18633 0 2327400 -198.18633 -198.18633 0.016580262 0.0023839599 0.028095624 0.019261201 -198.18633 0 2327500 -198.18633 -198.18633 0.020013668 0.0077615421 -0.010316757 0.06259622 -198.18633 0 2327600 -198.18633 -198.18633 0.0048923079 0.019795903 0.0075404996 -0.012659479 -198.18633 0 2327700 -198.18633 -198.18633 4.3792109e-05 0.00022002781 2.917925e-05 -0.00011783073 -198.18633 0 2327779 -198.18633 -198.18633 -0.00027498334 -0.00013660373 -0.00021744237 -0.00047090391 -198.18633 0 Loop time of 21.5453 on 1 procs for 1358 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18592498 -198.186331855 -198.186331855 Force two-norm initial, final = 0.306978 2.25947e-06 Force max component initial, final = 0.207783 1.91903e-06 Final line search alpha, max atom move = 1 1.91903e-06 Iterations, force evaluations = 1358 2715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.626 | 19.626 | 19.626 | 0.0 | 91.09 Neigh | 0.74515 | 0.74515 | 0.74515 | 0.0 | 3.46 Comm | 0.32209 | 0.32209 | 0.32209 | 0.0 | 1.49 Output | 0.016878 | 0.016878 | 0.016878 | 0.0 | 0.08 Modify | 0.019099 | 0.019099 | 0.019099 | 0.0 | 0.09 Other | | 0.8163 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 188 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2327779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2327779 -198.20062 -198.20062 -5.5639349 39.936875 -28.009234 -28.619446 -198.20062 0 2327800 -198.20075 -198.20075 1.1366335 1.8824405 -0.1371643 1.6646245 -198.20075 0 2327900 -198.20078 -198.20078 0.30128048 1.4990928 -2.1855318 1.5902804 -198.20078 0 2328000 -198.20078 -198.20078 0.34302868 -0.055372161 0.20138292 0.88307528 -198.20078 0 2328100 -198.20078 -198.20078 0.32713049 0.13341288 0.13568187 0.71229672 -198.20078 0 2328200 -198.20078 -198.20078 0.11233715 0.051983229 0.085978122 0.19905009 -198.20078 0 2328300 -198.20078 -198.20078 0.14405176 0.12343344 0.08097128 0.22775055 -198.20078 0 2328400 -198.20078 -198.20078 0.10025419 0.064193486 0.10259449 0.13397459 -198.20078 0 2328500 -198.20078 -198.20078 0.0085838805 0.0050159626 0.00347925 0.017256429 -198.20078 0 2328600 -198.20078 -198.20078 0.030562078 0.022883552 0.022740151 0.046062531 -198.20078 0 2328700 -198.20078 -198.20078 0.011911137 0.0052704193 0.0098700275 0.020592963 -198.20078 0 2328800 -198.20078 -198.20078 0.0025770383 0.0010935253 0.000504727 0.0061328627 -198.20078 0 2328900 -198.20078 -198.20078 -0.0030980978 -0.0030997495 -0.0030655037 -0.00312904 -198.20078 0 2328924 -198.20078 -198.20078 -3.8278595e-06 -4.5466827e-05 -0.00013794923 0.00017193248 -198.20078 0 Loop time of 17.894 on 1 procs for 1145 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.200620586 -198.20078087 -198.20078087 Force two-norm initial, final = 0.23147 3.01241e-06 Force max component initial, final = 0.162721 7.00593e-07 Final line search alpha, max atom move = 0.5 3.50296e-07 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.632 | 16.632 | 16.632 | 0.0 | 92.95 Neigh | 0.28375 | 0.28375 | 0.28375 | 0.0 | 1.59 Comm | 0.22739 | 0.22739 | 0.22739 | 0.0 | 1.27 Output | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.00 Modify | 0.01463 | 0.01463 | 0.01463 | 0.0 | 0.08 Other | | 0.7357 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 2328924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2328924 -198.20075 -198.20075 1.8972763 27.78397 -24.431 2.3388594 -198.20075 0 2329000 -198.20078 -198.20078 -0.28281145 -0.31152278 -0.38646235 -0.15044923 -198.20078 0 2329100 -198.20078 -198.20078 0.0046567317 0.037424427 0.010689759 -0.03414399 -198.20078 0 2329200 -198.20078 -198.20078 -0.066859988 -0.026236075 -0.13259834 -0.041745551 -198.20078 0 2329300 -198.20078 -198.20078 0.0048029542 0.0083042042 0.0016816492 0.0044230092 -198.20078 0 2329400 -198.20078 -198.20078 -0.0039659624 -0.0046273255 -0.0072402828 -3.0279068e-05 -198.20078 0 2329500 -198.20078 -198.20078 -0.0016158279 0.0046094607 -0.0043433765 -0.0051135678 -198.20078 0 2329600 -198.20078 -198.20078 -0.00078146642 -0.0038440984 0.0010406471 0.00045905197 -198.20078 0 2329700 -198.20078 -198.20078 -0.00051554928 0.0001680619 0.00025990366 -0.0019746134 -198.20078 0 2329800 -198.20078 -198.20078 0.00010103465 0.00034664795 0.00032607812 -0.00036962212 -198.20078 0 2329900 -198.20078 -198.20078 2.3794848e-05 3.1715487e-05 0.00020446303 -0.00016479397 -198.20078 0 2329993 -198.20078 -198.20078 -0.00016152533 -0.00018493501 -7.9103672e-05 -0.00022053731 -198.20078 0 Loop time of 16.3243 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.20074917 -198.200780152 -198.200780152 Force two-norm initial, final = 0.151173 1.69691e-06 Force max component initial, final = 0.113205 8.98594e-07 Final line search alpha, max atom move = 1 8.98594e-07 Iterations, force evaluations = 1069 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.324 | 15.324 | 15.324 | 0.0 | 93.87 Neigh | 0.030294 | 0.030294 | 0.030294 | 0.0 | 0.19 Comm | 0.29218 | 0.29218 | 0.29218 | 0.0 | 1.79 Output | 0.0086839 | 0.0086839 | 0.0086839 | 0.0 | 0.05 Modify | 0.0022049 | 0.0022049 | 0.0022049 | 0.0 | 0.01 Other | | 0.6674 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 2329993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2329993 -198.1849 -198.1849 4.9991553 9.9524762 -21.492648 26.537638 -198.1849 0 2330000 -198.18499 -198.18499 -0.87724396 -4.5011217 0.65342735 1.2159625 -198.18499 0 2330100 -198.18503 -198.18503 0.61605363 0.87132175 0.9995363 -0.022697175 -198.18503 0 2330200 -198.18503 -198.18503 0.75925316 1.3428999 1.2454061 -0.31054654 -198.18503 0 2330300 -198.18503 -198.18503 0.27772613 0.45878808 0.48352394 -0.10913362 -198.18503 0 2330400 -198.18503 -198.18503 -0.18796505 -0.14113153 -0.22196188 -0.20080174 -198.18503 0 2330500 -198.18503 -198.18503 -0.0078272484 -0.020690725 -0.042514285 0.039723265 -198.18503 0 2330600 -198.18503 -198.18503 0.00017547303 0.002298081 0.0024247592 -0.0041964211 -198.18503 0 2330700 -198.18503 -198.18503 -0.0011907987 -0.025355111 0.017856803 0.0039259115 -198.18503 0 2330800 -198.18503 -198.18503 -0.0039278592 -0.002600207 -0.0022741795 -0.006909191 -198.18503 0 2330900 -198.18503 -198.18503 -2.3522252e-05 2.5537115e-05 -1.4940734e-05 -8.1163138e-05 -198.18503 0 2330903 -198.18503 -198.18503 -8.0149191e-05 2.6526568e-05 -0.00012517177 -0.00014180237 -198.18503 0 Loop time of 14.2228 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.184897516 -198.185034882 -198.185034882 Force two-norm initial, final = 0.146825 7.8372e-07 Force max component initial, final = 0.108132 5.77762e-07 Final line search alpha, max atom move = 1 5.77762e-07 Iterations, force evaluations = 910 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.087 | 13.087 | 13.087 | 0.0 | 92.01 Neigh | 0.30859 | 0.30859 | 0.30859 | 0.0 | 2.17 Comm | 0.22209 | 0.22209 | 0.22209 | 0.0 | 1.56 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.010103 | 0.010103 | 0.010103 | 0.0 | 0.07 Other | | 0.595 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 2330903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2330903 -198.1534 -198.1534 10.907932 -7.743196 -15.963255 56.430246 -198.1534 0 2331000 -198.15391 -198.15391 -2.1691774 -4.5432646 -0.20013617 -1.7641313 -198.15391 0 2331100 -198.15392 -198.15392 0.089279146 0.28970331 0.12111324 -0.14297912 -198.15392 0 2331200 -198.15392 -198.15392 0.16247208 0.25260677 0.32525191 -0.090442435 -198.15392 0 2331300 -198.15392 -198.15392 0.42120163 0.67733023 0.023767357 0.56250729 -198.15392 0 2331400 -198.15392 -198.15392 -0.0085428065 0.02139692 -0.0033112242 -0.043714115 -198.15392 0 2331500 -198.15392 -198.15392 0.012375626 0.027744243 -0.015533818 0.024916453 -198.15392 0 2331600 -198.15392 -198.15392 -0.0031853663 0.0047472365 -0.0086742358 -0.0056290995 -198.15392 0 2331700 -198.15392 -198.15392 -9.4502922e-06 -7.6913576e-06 -1.2823964e-05 -7.8355551e-06 -198.15392 0 2331800 -198.15392 -198.15392 -5.4427028e-07 4.1976498e-07 -1.5741288e-06 -4.78447e-07 -198.15392 0 2331805 -198.15392 -198.15392 9.0686908e-08 9.6208311e-08 9.1406901e-08 8.4445512e-08 -198.15392 0 Loop time of 14.2809 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 = -198.153401591 -198.153916267 -198.153916267 Force two-norm initial, final = 0.245375 1.05909e-09 Force max component initial, final = 0.229945 3.92101e-10 Final line search alpha, max atom move = 1 3.92101e-10 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.058 | 13.058 | 13.058 | 0.0 | 91.44 Neigh | 0.49274 | 0.49274 | 0.49274 | 0.0 | 3.45 Comm | 0.18349 | 0.18349 | 0.18349 | 0.0 | 1.28 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.014135 | 0.014135 | 0.014135 | 0.0 | 0.10 Other | | 0.5324 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 113 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 : 2331805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2331805 -198.10842 -198.10842 14.999944 -22.874094 -12.185904 80.05983 -198.10842 0 2331900 -198.10942 -198.10942 2.2099164 -2.3287845 2.5271984 6.4313353 -198.10942 0 2332000 -198.10947 -198.10947 2.4243419 4.8983453 -0.9950243 3.3697048 -198.10947 0 2332100 -198.10948 -198.10948 -0.33645027 -0.14898276 -0.018225854 -0.84214219 -198.10948 0 2332200 -198.10948 -198.10948 0.21564355 0.10184052 0.097700601 0.44738954 -198.10948 0 2332300 -198.10948 -198.10948 -0.046564568 0.042997794 0.094507802 -0.2771993 -198.10948 0 2332400 -198.10948 -198.10948 0.15778658 0.019696473 0.024492696 0.42917057 -198.10948 0 2332500 -198.10948 -198.10948 0.018421006 -0.015295982 0.044653433 0.025905566 -198.10948 0 2332600 -198.10948 -198.10948 -0.0085492735 0.019986647 -0.042881107 -0.0027533604 -198.10948 0 2332700 -198.10948 -198.10948 -0.00042447621 -0.0096323451 0.0072843981 0.0010745184 -198.10948 0 2332784 -198.10948 -198.10948 -8.4713393e-06 -3.9992041e-06 -8.8935559e-06 -1.2521258e-05 -198.10948 0 Loop time of 15.7166 on 1 procs for 979 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.10842415 -198.109478624 -198.109478624 Force two-norm initial, final = 0.349187 6.71013e-08 Force max component initial, final = 0.326265 5.10185e-08 Final line search alpha, max atom move = 1 5.10185e-08 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.214 | 14.214 | 14.214 | 0.0 | 90.44 Neigh | 0.65185 | 0.65185 | 0.65185 | 0.0 | 4.15 Comm | 0.2568 | 0.2568 | 0.2568 | 0.0 | 1.63 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.00 Modify | 0.014236 | 0.014236 | 0.014236 | 0.0 | 0.09 Other | | 0.5789 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 172 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 : 2332784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2332784 -198.05359 -198.05359 17.715008 -36.755838 -9.499713 99.400574 -198.05359 0 2332800 -198.05477 -198.05477 2.8387947 7.4340668 3.0790356 -1.9967182 -198.05477 0 2332900 -198.05509 -198.05509 -0.60986392 -0.1560113 -0.71947676 -0.9541037 -198.05509 0 2333000 -198.05513 -198.05513 -0.024360907 0.073869393 -0.84766891 0.7007168 -198.05513 0 2333100 -198.05513 -198.05513 -0.38981695 0.073866943 -0.79780747 -0.44551032 -198.05513 0 2333200 -198.05514 -198.05514 -0.35297231 -0.35314794 -0.30580753 -0.39996146 -198.05514 0 2333300 -198.05514 -198.05514 -0.037609989 -0.030686928 0.061915935 -0.14405897 -198.05514 0 2333400 -198.05514 -198.05514 -0.17766739 -0.056496879 -0.070198701 -0.40630658 -198.05514 0 2333500 -198.05514 -198.05514 0.1186474 0.022258883 0.04526151 0.2884218 -198.05514 0 2333600 -198.05514 -198.05514 0.11958559 0.056565876 0.048482639 0.25370824 -198.05514 0 2333700 -198.05514 -198.05514 0.15811153 0.070923802 0.078563274 0.32484752 -198.05514 0 2333800 -198.05514 -198.05514 0.1332967 0.067503356 0.061339841 0.27104691 -198.05514 0 2333900 -198.05514 -198.05514 0.071558509 0.045067063 0.045654174 0.12395429 -198.05514 0 2334000 -198.05514 -198.05514 0.092165609 0.054665523 0.053067558 0.16876375 -198.05514 0 2334100 -198.05514 -198.05514 0.090845195 0.055573406 0.056419526 0.16054265 -198.05514 0 2334200 -198.05514 -198.05514 -0.02780758 -0.015765403 -0.016580593 -0.051076743 -198.05514 0 2334300 -198.05514 -198.05514 0.037371379 0.031741381 0.057937144 0.022435614 -198.05514 0 2334400 -198.05514 -198.05514 0.018043529 0.019834077 0.028395003 0.0059015064 -198.05514 0 2334500 -198.05514 -198.05514 -6.227988e-05 0.0054192569 -0.0040558164 -0.0015502802 -198.05514 0 2334600 -198.05514 -198.05514 1.2740381e-05 -1.0378906e-05 2.7520214e-05 2.1079834e-05 -198.05514 0 2334615 -198.05514 -198.05514 9.1307165e-07 5.8032131e-07 -1.6133154e-06 3.7722091e-06 -198.05514 0 Loop time of 29.1188 on 1 procs for 1831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.053586347 -198.055138297 -198.055138297 Force two-norm initial, final = 0.44119 9.2445e-08 Force max component initial, final = 0.405148 1.96823e-08 Final line search alpha, max atom move = 0.5 9.84114e-09 Iterations, force evaluations = 1831 3662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.631 | 26.631 | 26.631 | 0.0 | 91.46 Neigh | 0.83095 | 0.83095 | 0.83095 | 0.0 | 2.85 Comm | 0.4624 | 0.4624 | 0.4624 | 0.0 | 1.59 Output | 0.00082541 | 0.00082541 | 0.00082541 | 0.0 | 0.00 Modify | 0.0038774 | 0.0038774 | 0.0038774 | 0.0 | 0.01 Other | | 1.189 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 216 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2334615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2334615 -197.99285 -197.99285 21.176595 -48.713819 -4.4570749 116.70068 -197.99285 0 2334700 -197.99475 -197.99475 1.453139 5.1025358 -1.9296446 1.1865259 -197.99475 0 2334800 -197.9948 -197.9948 -1.0854679 -0.0022673632 -0.15644947 -3.0976868 -197.9948 0 2334900 -197.99481 -197.99481 -0.13427117 0.074880791 -0.19251409 -0.28518023 -197.99481 0 2335000 -197.99482 -197.99482 0.19039757 0.21131893 0.21523994 0.14463383 -197.99482 0 2335100 -197.99482 -197.99482 0.10751609 0.19983055 0.19555986 -0.07284214 -197.99482 0 2335200 -197.99482 -197.99482 0.10796338 0.20571501 0.20813509 -0.089959962 -197.99482 0 2335300 -197.99482 -197.99482 0.052607125 0.064976023 0.086403462 0.0064418917 -197.99482 0 2335400 -197.99482 -197.99482 -0.097968441 -0.014449792 -0.084913866 -0.19454167 -197.99482 0 2335500 -197.99482 -197.99482 -0.10529783 -0.048654677 -0.072393101 -0.1948457 -197.99482 0 2335600 -197.99482 -197.99482 -0.11478895 -0.091698445 -0.049439593 -0.20322882 -197.99482 0 2335700 -197.99482 -197.99482 -0.10944033 -0.15976879 -0.16414855 -0.0044036368 -197.99482 0 2335800 -197.99482 -197.99482 -0.069357519 -0.14560869 -0.14874321 0.086279344 -197.99482 0 2335900 -197.99482 -197.99482 -0.056414838 -0.12970363 -0.12095058 0.081409697 -197.99482 0 2336000 -197.99482 -197.99482 -0.041680445 -0.096834138 -0.10723254 0.079025346 -197.99482 0 2336100 -197.99482 -197.99482 0.024442762 0.017082329 0.01067799 0.045567965 -197.99482 0 2336200 -197.99482 -197.99482 -0.0080471825 -0.012549666 0.0025293822 -0.014121263 -197.99482 0 2336300 -197.99482 -197.99482 0.023329118 0.016592028 0.016461886 0.036933441 -197.99482 0 2336400 -197.99482 -197.99482 -0.0037181505 -0.0022790064 -0.00027955137 -0.0085958938 -197.99482 0 2336500 -197.99482 -197.99482 -0.018966683 -0.030993403 -0.03228422 0.0063775742 -197.99482 0 2336600 -197.99482 -197.99482 -0.0010263046 -0.00049762701 -0.00085385065 -0.0017274361 -197.99482 0 2336700 -197.99482 -197.99482 0.01301849 0.011687059 0.011737019 0.015631392 -197.99482 0 2336800 -197.99482 -197.99482 -4.5975547e-07 -7.7086776e-07 -9.218557e-07 3.1345705e-07 -197.99482 0 2336900 -197.99482 -197.99482 -7.7938566e-10 -1.1064605e-10 -8.0251163e-10 -1.4249993e-09 -197.99482 0 2336967 -197.99482 -197.99482 -3.653152e-10 -3.3855876e-10 -8.5166331e-11 -6.7222049e-10 -197.99482 0 Loop time of 37.1468 on 1 procs for 2352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.992852363 -197.994817401 -197.994817401 Force two-norm initial, final = 0.523735 4.10102e-12 Force max component initial, final = 0.475703 2.73951e-12 Final line search alpha, max atom move = 1 2.73951e-12 Iterations, force evaluations = 2352 4703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.199 | 34.199 | 34.199 | 0.0 | 92.06 Neigh | 0.89725 | 0.89725 | 0.89725 | 0.0 | 2.42 Comm | 0.58656 | 0.58656 | 0.58656 | 0.0 | 1.58 Output | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.00 Modify | 0.013194 | 0.013194 | 0.013194 | 0.0 | 0.04 Other | | 1.45 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 260 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2336967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2336967 -197.93038 -197.93038 22.232823 -52.30718 -1.8437135 120.84936 -197.93038 0 2337000 -197.93217 -197.93217 4.8966739 8.760825 8.3241889 -2.3949921 -197.93217 0 2337100 -197.93238 -197.93238 0.63816692 2.3813639 2.9481063 -3.4149694 -197.93238 0 2337200 -197.93244 -197.93244 -0.0063249734 1.4398415 -4.630601 3.1717845 -197.93244 0 2337300 -197.93245 -197.93245 -0.47549722 -0.97651173 -0.74224469 0.29226477 -197.93245 0 2337400 -197.93245 -197.93245 -0.10971182 -0.15637552 -0.38196628 0.20920633 -197.93245 0 2337500 -197.93245 -197.93245 0.064252693 0.017909168 0.10554215 0.069306758 -197.93245 0 2337600 -197.93246 -197.93246 -0.61549332 -0.29623077 -0.71138087 -0.83886833 -197.93246 0 2337700 -197.93246 -197.93246 0.12997132 0.046651416 -0.019549661 0.3628122 -197.93246 0 2337800 -197.93246 -197.93246 -0.11260381 -0.19167082 -0.19978745 0.053646838 -197.93246 0 2337900 -197.93246 -197.93246 -0.067301115 -0.12255649 -0.12799361 0.04864675 -197.93246 0 2338000 -197.93246 -197.93246 -0.033301707 -0.074489641 -0.066552148 0.041136668 -197.93246 0 2338100 -197.93246 -197.93246 -0.15078006 -0.1110356 -0.11371933 -0.22758524 -197.93246 0 2338200 -197.93246 -197.93246 -0.048660458 -0.035867401 -0.03680455 -0.073309424 -197.93246 0 2338300 -197.93246 -197.93246 0.017982291 0.017245436 0.01601076 0.020690677 -197.93246 0 2338400 -197.93246 -197.93246 -4.2797868e-06 -6.0891785e-06 1.1829068e-05 -1.857925e-05 -197.93246 0 Loop time of 23.2955 on 1 procs for 1433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.930375653 -197.9324558 -197.9324558 Force two-norm initial, final = 0.545199 1.50997e-06 Force max component initial, final = 0.492704 3.01267e-07 Final line search alpha, max atom move = 0.5 1.50633e-07 Iterations, force evaluations = 1433 2866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.9 | 20.9 | 20.9 | 0.0 | 89.72 Neigh | 1.1391 | 1.1391 | 1.1391 | 0.0 | 4.89 Comm | 0.37581 | 0.37581 | 0.37581 | 0.0 | 1.61 Output | 0.00064492 | 0.00064492 | 0.00064492 | 0.0 | 0.00 Modify | 0.0029979 | 0.0029979 | 0.0029979 | 0.0 | 0.01 Other | | 0.8771 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 300 Dangerous builds = 212 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2338400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2338400 -197.86948 -197.86948 20.386089 -56.264757 0.025277403 117.39775 -197.86948 0 2338500 -197.87135 -197.87135 -2.8887827 -3.0550015 -2.2772594 -3.3340873 -197.87135 0 2338600 -197.87141 -197.87141 1.7339554 0.99657009 0.47327051 3.7320257 -197.87141 0 2338700 -197.87142 -197.87142 1.1328944 0.42998929 0.45779943 2.5108945 -197.87142 0 2338800 -197.87144 -197.87144 0.94523814 -1.3719869 2.6746967 1.5330047 -197.87144 0 2338900 -197.87144 -197.87144 -0.094317653 0.011332841 -0.048083899 -0.2462019 -197.87144 0 2339000 -197.87144 -197.87144 -0.22834962 -0.11366002 -0.10136983 -0.47001901 -197.87144 0 2339100 -197.87144 -197.87144 -0.2551742 -0.13804224 -0.15056539 -0.47691498 -197.87144 0 2339200 -197.87144 -197.87144 0.044376867 0.088731119 0.079979961 -0.035580479 -197.87144 0 2339300 -197.87144 -197.87144 0.096974382 0.18088671 0.18314444 -0.073107997 -197.87144 0 2339400 -197.87144 -197.87144 0.032187873 0.080653602 0.080948679 -0.065038663 -197.87144 0 2339500 -197.87144 -197.87144 -0.0038578788 0.0030821145 -0.0085058097 -0.0061499413 -197.87144 0 2339600 -197.87144 -197.87144 -0.010952183 -0.011656635 -0.016311844 -0.0048880711 -197.87144 0 2339700 -197.87144 -197.87144 0.0046043439 0.0052913379 0.0062752283 0.0022464655 -197.87144 0 2339800 -197.87144 -197.87144 -0.0012992569 -0.0020135584 -0.0025476151 0.00066340294 -197.87144 0 2339847 -197.87144 -197.87144 -3.4063276e-06 -7.2564976e-06 7.8772332e-06 -1.0839718e-05 -197.87144 0 Loop time of 24.3511 on 1 procs for 1447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.869483619 -197.871439097 -197.871439097 Force two-norm initial, final = 0.538861 6.08963e-07 Force max component initial, final = 0.478704 1.40685e-07 Final line search alpha, max atom move = 0.5 7.03425e-08 Iterations, force evaluations = 1447 2894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.957 | 20.957 | 20.957 | 0.0 | 86.06 Neigh | 1.9666 | 1.9666 | 1.9666 | 0.0 | 8.08 Comm | 0.48777 | 0.48777 | 0.48777 | 0.0 | 2.00 Output | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.00 Modify | 0.0030925 | 0.0030925 | 0.0030925 | 0.0 | 0.01 Other | | 0.9363 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 480 Dangerous builds = 405 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2339847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2339847 -197.81302 -197.81302 19.037414 -53.726537 0.065070062 110.77371 -197.81302 0 2339900 -197.81453 -197.81453 1.2312241 9.4251452 -3.5758934 -2.1555794 -197.81453 0 2340000 -197.81467 -197.81467 1.9216543 0.61224648 -0.48407722 5.6367938 -197.81467 0 2340100 -197.81471 -197.81471 0.61241207 0.41837559 -0.28243295 1.7012936 -197.81471 0 2340200 -197.81471 -197.81471 -0.065277975 -0.12534102 -0.061625332 -0.0088675715 -197.81471 0 2340300 -197.81471 -197.81471 0.075434456 0.11302173 0.13928445 -0.02600281 -197.81471 0 2340400 -197.81471 -197.81471 0.093708635 0.19653398 0.1731071 -0.08851518 -197.81471 0 2340500 -197.81471 -197.81471 0.070912858 0.16124999 0.14667481 -0.095186225 -197.81471 0 2340600 -197.81471 -197.81471 0.023024007 0.019267156 0.023860542 0.025944323 -197.81471 0 2340700 -197.81471 -197.81471 -0.0081722155 -0.039278724 -0.037837547 0.052599625 -197.81471 0 2340800 -197.81471 -197.81471 -0.018003275 -0.026112063 -0.070007163 0.042109401 -197.81471 0 2340900 -197.81471 -197.81471 0.0018129613 0.0018580787 0.0018555077 0.0017252976 -197.81471 0 2341000 -197.81471 -197.81471 0.00095418825 0.0075806461 -0.0024942223 -0.002223859 -197.81471 0 2341100 -197.81471 -197.81471 -0.00038423 -0.00029349025 -0.00066663203 -0.00019256771 -197.81471 0 2341200 -197.81471 -197.81471 -7.9214722e-06 2.0840058e-06 -1.0731886e-05 -1.5116536e-05 -197.81471 0 2341247 -197.81471 -197.81471 1.0047095e-05 6.3606697e-06 9.584248e-06 1.4196368e-05 -197.81471 0 Loop time of 22.9281 on 1 procs for 1400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.813024535 -197.814712391 -197.814712391 Force two-norm initial, final = 0.509459 8.47394e-08 Force max component initial, final = 0.451786 5.78892e-08 Final line search alpha, max atom move = 1 5.78892e-08 Iterations, force evaluations = 1400 2799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.45 | 20.45 | 20.45 | 0.0 | 89.19 Neigh | 1.317 | 1.317 | 1.317 | 0.0 | 5.74 Comm | 0.32584 | 0.32584 | 0.32584 | 0.0 | 1.42 Output | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.00 Modify | 0.0029285 | 0.0029285 | 0.0029285 | 0.0 | 0.01 Other | | 0.8318 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 316 Dangerous builds = 239 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2341247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2341247 -197.7634 -197.7634 16.010605 -49.882219 0.65272499 97.261309 -197.7634 0 2341300 -197.7646 -197.7646 -2.4700388 -1.6925759 -4.1882462 -1.5292942 -197.7646 0 2341400 -197.76468 -197.76468 0.5835354 1.0049181 1.1275848 -0.38189672 -197.76468 0 2341500 -197.7647 -197.7647 -1.1417061 -1.1657444 -0.96397343 -1.2954003 -197.7647 0 2341600 -197.7647 -197.7647 -0.11362355 0.017979876 -0.40955317 0.050702645 -197.7647 0 2341700 -197.7647 -197.7647 0.073943192 0.024214252 0.024401451 0.17321387 -197.7647 0 2341800 -197.7647 -197.7647 0.082122222 0.051473253 0.039449626 0.15544379 -197.7647 0 2341900 -197.7647 -197.7647 0.115148 0.045437825 0.06675876 0.2332474 -197.7647 0 2342000 -197.7647 -197.7647 -0.022721406 -0.0010855391 -0.0015800205 -0.065498657 -197.7647 0 2342100 -197.7647 -197.7647 -0.083123013 -0.1481635 -0.056503947 -0.044701593 -197.7647 0 2342200 -197.7647 -197.7647 -0.0026988283 -0.0033915877 -0.0028600543 -0.001844843 -197.7647 0 2342300 -197.7647 -197.7647 -0.00067204783 -0.0014152796 0.00059850395 -0.0011993678 -197.7647 0 2342331 -197.7647 -197.7647 0.0018159826 0.00079434716 0.0019452204 0.0027083803 -197.7647 0 Loop time of 17.8054 on 1 procs for 1084 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.76340301 -197.764704434 -197.764704434 Force two-norm initial, final = 0.45229 2.1875e-05 Force max component initial, final = 0.396752 1.10466e-05 Final line search alpha, max atom move = 1 1.10466e-05 Iterations, force evaluations = 1084 2168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.964 | 15.964 | 15.964 | 0.0 | 89.66 Neigh | 0.99737 | 0.99737 | 0.99737 | 0.0 | 5.60 Comm | 0.23904 | 0.23904 | 0.23904 | 0.0 | 1.34 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.0023224 | 0.0023224 | 0.0023224 | 0.0 | 0.01 Other | | 0.6027 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 248 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2342331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2342331 -197.72242 -197.72242 14.025185 -41.546949 1.8783508 81.744155 -197.72242 0 2342400 -197.72326 -197.72326 0.38763752 -5.6928783 2.5827431 4.2730478 -197.72326 0 2342500 -197.72331 -197.72331 1.452992 2.8838043 1.5311968 -0.056024974 -197.72331 0 2342600 -197.72331 -197.72331 0.26613031 -0.027487938 0.16162494 0.66425393 -197.72331 0 2342700 -197.72331 -197.72331 -0.21350521 -0.38605062 -0.36842948 0.11396446 -197.72331 0 2342800 -197.72331 -197.72331 0.028803468 -0.001212456 0.0017390051 0.085883854 -197.72331 0 2342900 -197.72331 -197.72331 0.10966597 0.045283482 0.051583956 0.23213047 -197.72331 0 2343000 -197.72331 -197.72331 0.10205781 0.053315485 0.057902421 0.19495551 -197.72331 0 2343100 -197.72331 -197.72331 0.10779902 0.11632449 0.1157844 0.091288157 -197.72331 0 2343200 -197.72331 -197.72331 -7.7958235e-05 -0.0016260438 -0.00060749703 0.0019996662 -197.72331 0 2343300 -197.72331 -197.72331 0.012579959 0.0097283859 0.018002715 0.010008775 -197.72331 0 2343400 -197.72331 -197.72331 0.0002953856 0.0021422959 0.0011331194 -0.0023892585 -197.72331 0 2343439 -197.72331 -197.72331 -5.5219879e-07 7.4300213e-06 -5.1385251e-06 -3.9480926e-06 -197.72331 0 Loop time of 17.63 on 1 procs for 1108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.722417972 -197.723312113 -197.723312113 Force two-norm initial, final = 0.379439 1.72253e-06 Force max component initial, final = 0.333514 3.13231e-07 Final line search alpha, max atom move = 0.5 1.56615e-07 Iterations, force evaluations = 1108 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.097 | 16.097 | 16.097 | 0.0 | 91.31 Neigh | 0.37763 | 0.37763 | 0.37763 | 0.0 | 2.14 Comm | 0.36664 | 0.36664 | 0.36664 | 0.0 | 2.08 Output | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.00 Modify | 0.0023541 | 0.0023541 | 0.0023541 | 0.0 | 0.01 Other | | 0.7856 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 Neighbor list builds = 114 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 : 2343439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2343439 -197.6913 -197.6913 11.070006 -30.461413 1.4190595 62.252372 -197.6913 0 2343500 -197.6918 -197.6918 -3.5030728 -3.8060685 -3.7276284 -2.9755214 -197.6918 0 2343600 -197.69181 -197.69181 -0.0049798504 -0.60132611 -0.26568813 0.85207469 -197.69181 0 2343700 -197.69181 -197.69181 0.056842192 0.25535972 0.089689152 -0.1745223 -197.69181 0 2343800 -197.69181 -197.69181 0.035401254 -0.015319637 -0.009558903 0.1310823 -197.69181 0 2343900 -197.69181 -197.69181 -0.092537441 -0.056102965 -0.059991232 -0.16151813 -197.69181 0 2344000 -197.69181 -197.69181 -0.15294243 -0.065058452 -0.074094412 -0.31967444 -197.69181 0 2344100 -197.69181 -197.69181 -0.10325224 -0.066816356 -0.070615929 -0.17232442 -197.69181 0 2344200 -197.69181 -197.69181 -0.039103211 -0.15183497 -0.067682477 0.10220781 -197.69181 0 2344300 -197.69181 -197.69181 0.0849444 0.16152704 0.14784626 -0.054540101 -197.69181 0 2344400 -197.69181 -197.69181 0.021426226 0.032110968 0.031105209 0.0010625008 -197.69181 0 2344500 -197.69181 -197.69181 -0.0018002255 0.00094996967 0.00017210005 -0.0065227461 -197.69181 0 2344600 -197.69181 -197.69181 1.6622521e-06 -8.3300166e-05 0.00011169938 -2.3412461e-05 -197.69181 0 2344700 -197.69181 -197.69181 -4.9283089e-09 -3.9756701e-08 1.3440727e-07 -1.094355e-07 -197.69181 0 2344800 -197.69181 -197.69181 1.4067003e-09 2.5849778e-11 1.3599415e-09 2.8343098e-09 -197.69181 0 2344900 -197.69181 -197.69181 -1.2947056e-08 -1.1888897e-08 -2.059877e-09 -2.4892395e-08 -197.69181 0 2344955 -197.69181 -197.69181 -7.9545427e-11 -9.042801e-11 9.9875766e-12 -1.5819585e-10 -197.69181 0 Loop time of 23.6104 on 1 procs for 1516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.691296966 -197.691813728 -197.691813728 Force two-norm initial, final = 0.286866 1.25158e-12 Force max component initial, final = 0.254027 6.45484e-13 Final line search alpha, max atom move = 1 6.45484e-13 Iterations, force evaluations = 1516 3032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.831 | 21.831 | 21.831 | 0.0 | 92.46 Neigh | 0.33019 | 0.33019 | 0.33019 | 0.0 | 1.40 Comm | 0.36167 | 0.36167 | 0.36167 | 0.0 | 1.53 Output | 0.008863 | 0.008863 | 0.008863 | 0.0 | 0.04 Modify | 0.015411 | 0.015411 | 0.015411 | 0.0 | 0.07 Other | | 1.063 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 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 : 2344955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2344955 -197.671 -197.671 8.1974546 -18.799446 2.0560414 41.335768 -197.671 0 2345000 -197.6712 -197.6712 -0.74223614 -4.6195967 1.1740689 1.2188194 -197.6712 0 2345100 -197.67123 -197.67123 -0.68621708 -0.18940872 -1.7533401 -0.11590244 -197.67123 0 2345200 -197.67123 -197.67123 0.15915577 0.26917986 0.25683592 -0.048548476 -197.67123 0 2345300 -197.67123 -197.67123 -0.078424503 -0.083659274 -0.046838315 -0.10477592 -197.67123 0 2345400 -197.67123 -197.67123 -0.098400996 -0.10824165 -0.098115129 -0.088846211 -197.67123 0 2345500 -197.67123 -197.67123 -0.0016578378 -0.026978343 -0.029679891 0.051684721 -197.67123 0 2345600 -197.67123 -197.67123 0.012851616 0.0067376496 0.007449447 0.024367752 -197.67123 0 2345695 -197.67123 -197.67123 0.0028603387 0.0019493385 0.0020287509 0.0046029267 -197.67123 0 Loop time of 11.9247 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.671003832 -197.671231505 -197.671231505 Force two-norm initial, final = 0.188193 2.34354e-05 Force max component initial, final = 0.168696 1.87842e-05 Final line search alpha, max atom move = 1 1.87842e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.664 | 10.664 | 10.664 | 0.0 | 89.43 Neigh | 0.51514 | 0.51514 | 0.51514 | 0.0 | 4.32 Comm | 0.28254 | 0.28254 | 0.28254 | 0.0 | 2.37 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0015624 | 0.0015624 | 0.0015624 | 0.0 | 0.01 Other | | 0.4611 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 2345695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2345695 -197.66198 -197.66198 3.4322382 -9.4510225 1.0698071 18.67793 -197.66198 0 2345700 -197.66201 -197.66201 -0.43629589 -3.3816733 11.036345 -8.963559 -197.66201 0 2345800 -197.66203 -197.66203 -0.25269383 -0.5055323 -0.26086158 0.0083123842 -197.66203 0 2345900 -197.66203 -197.66203 0.0057376858 0.015332013 0.12499974 -0.1231187 -197.66203 0 2346000 -197.66203 -197.66203 0.022070655 -0.0025270807 0.0062242269 0.062514819 -197.66203 0 2346100 -197.66203 -197.66203 0.028619463 -0.058774838 0.056979651 0.087653575 -197.66203 0 2346200 -197.66203 -197.66203 -0.10458126 -0.04495705 -0.11623549 -0.15255125 -197.66203 0 2346300 -197.66203 -197.66203 0.006379193 0.0082412865 0.0051257862 0.0057705062 -197.66203 0 2346400 -197.66203 -197.66203 -0.0017499296 -4.8397306e-05 -0.0018455921 -0.0033557993 -197.66203 0 2346500 -197.66203 -197.66203 -0.0081918991 -0.011278909 -0.014262931 0.00096614335 -197.66203 0 2346600 -197.66203 -197.66203 -0.0090095833 -0.014827111 -0.014985961 0.002784322 -197.66203 0 2346700 -197.66203 -197.66203 -0.0066786509 -0.012386349 -0.010693112 0.0030435087 -197.66203 0 2346800 -197.66203 -197.66203 0.00046504198 0.00084742137 0.00095499811 -0.00040729353 -197.66203 0 2346900 -197.66203 -197.66203 -0.0065198815 -0.012206255 -0.0041488576 -0.003204532 -197.66203 0 2347000 -197.66203 -197.66203 1.1685176e-07 -1.3333951e-06 1.8467831e-06 -1.6283276e-07 -197.66203 0 2347018 -197.66203 -197.66203 -8.68867e-09 -4.8997521e-08 4.8549567e-08 -2.5618057e-08 -197.66203 0 Loop time of 20.4797 on 1 procs for 1323 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.661978889 -197.662029835 -197.662029835 Force two-norm initial, final = 0.0868238 8.25012e-10 Force max component initial, final = 0.0762333 1.99997e-10 Final line search alpha, max atom move = 1 1.99997e-10 Iterations, force evaluations = 1323 2643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.15 | 19.15 | 19.15 | 0.0 | 93.51 Neigh | 0.22855 | 0.22855 | 0.22855 | 0.0 | 1.12 Comm | 0.21273 | 0.21273 | 0.21273 | 0.0 | 1.04 Output | 0.00061107 | 0.00061107 | 0.00061107 | 0.0 | 0.00 Modify | 0.010963 | 0.010963 | 0.010963 | 0.0 | 0.05 Other | | 0.8769 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 49 Dangerous builds = 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 : 2347018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2347018 -197.6645 -197.6645 -1.4550316 1.282575 -0.31393153 -5.3337384 -197.6645 0 2347100 -197.66451 -197.66451 0.71586108 0.96226734 0.62728669 0.55802922 -197.66451 0 2347200 -197.66451 -197.66451 0.13853712 0.031168495 0.052467308 0.33197555 -197.66451 0 2347300 -197.66451 -197.66451 0.11468588 0.040482114 0.06234352 0.241232 -197.66451 0 2347400 -197.66451 -197.66451 -0.2386378 -0.14859991 -0.19075098 -0.37656251 -197.66451 0 2347500 -197.66451 -197.66451 -0.016382673 0.081394925 0.071494066 -0.20203701 -197.66451 0 2347600 -197.66451 -197.66451 0.014529634 0.019314712 0.018854922 0.0054192687 -197.66451 0 2347686 -197.66451 -197.66451 -0.017665014 -0.020149476 -0.019929745 -0.012915821 -197.66451 0 Loop time of 10.2483 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.664504908 -197.664513725 -197.664513725 Force two-norm initial, final = 0.0232222 0.000139018 Force max component initial, final = 0.0217703 8.22406e-05 Final line search alpha, max atom move = 1 8.22406e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6254 | 9.6254 | 9.6254 | 0.0 | 93.92 Neigh | 0.034114 | 0.034114 | 0.034114 | 0.0 | 0.33 Comm | 0.1559 | 0.1559 | 0.1559 | 0.0 | 1.52 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0014162 | 0.0014162 | 0.0014162 | 0.0 | 0.01 Other | | 0.4312 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 2347686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2347686 -197.67841 -197.67841 -4.9316015 13.647343 -0.94790299 -27.494245 -197.67841 0 2347700 -197.67849 -197.67849 1.3478386 0.23583776 0.81279896 2.994879 -197.67849 0 2347800 -197.67851 -197.67851 -0.13125108 -0.18168476 -0.012574537 -0.19949395 -197.67851 0 2347900 -197.67851 -197.67851 0.036124897 -0.19282443 -0.37339963 0.67459876 -197.67851 0 2348000 -197.67852 -197.67852 -0.58239826 -0.50214755 -0.50722217 -0.73782507 -197.67852 0 2348100 -197.67852 -197.67852 0.05720177 0.0026825031 0.010182529 0.15874028 -197.67852 0 2348200 -197.67852 -197.67852 -0.074885895 -0.016235932 -0.019729533 -0.18869222 -197.67852 0 2348300 -197.67852 -197.67852 0.074197788 0.1735512 0.16409259 -0.11505043 -197.67852 0 2348400 -197.67852 -197.67852 0.00065981579 0.036846563 -0.0093565205 -0.025510595 -197.67852 0 2348444 -197.67852 -197.67852 -0.00012044883 -0.00075859399 -0.0015968355 0.001994083 -197.67852 0 Loop time of 11.8283 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 = -197.678411291 -197.678515813 -197.678515813 Force two-norm initial, final = 0.127088 1.39315e-05 Force max component initial, final = 0.112219 8.13921e-06 Final line search alpha, max atom move = 1 8.13921e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.041 | 11.041 | 11.041 | 0.0 | 93.35 Neigh | 0.13897 | 0.13897 | 0.13897 | 0.0 | 1.17 Comm | 0.17067 | 0.17067 | 0.17067 | 0.0 | 1.44 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.00 Modify | 0.001626 | 0.001626 | 0.001626 | 0.0 | 0.01 Other | | 0.4754 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 2348444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2348444 -197.70329 -197.70329 -9.9113028 21.821549 -1.7186772 -49.83678 -197.70329 0 2348500 -197.7036 -197.7036 -3.3691541 -1.0580798 -6.7948009 -2.2545815 -197.7036 0 2348600 -197.70361 -197.70361 -0.43945409 -0.3749164 -0.61071589 -0.33272997 -197.70361 0 2348700 -197.70362 -197.70362 -0.38334223 -0.77989112 -0.50138768 0.13125212 -197.70362 0 2348800 -197.70362 -197.70362 0.062721009 -0.039513669 0.16908245 0.058594248 -197.70362 0 2348900 -197.70362 -197.70362 0.026195831 0.0030168311 -0.0038543252 0.079424987 -197.70362 0 2349000 -197.70362 -197.70362 -0.086297833 -0.13848439 -0.12458018 0.0041710634 -197.70362 0 2349100 -197.70362 -197.70362 0.048304114 0.067373796 0.065718006 0.011820541 -197.70362 0 2349106 -197.70362 -197.70362 -0.0065129742 -0.0084805901 -0.0082859101 -0.0027724222 -197.70362 0 Loop time of 10.9399 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.70329215 -197.70362074 -197.70362074 Force two-norm initial, final = 0.225254 5.35226e-05 Force max component initial, final = 0.2034 3.4605e-05 Final line search alpha, max atom move = 1 3.4605e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6711 | 9.6711 | 9.6711 | 0.0 | 88.40 Neigh | 0.63997 | 0.63997 | 0.63997 | 0.0 | 5.85 Comm | 0.17017 | 0.17017 | 0.17017 | 0.0 | 1.56 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.01 Other | | 0.457 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 158 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 : 2349106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2349106 -197.73853 -197.73853 -11.097201 34.344519 -0.79965543 -66.836465 -197.73853 0 2349200 -197.73915 -197.73915 -0.48791889 0.63838454 -0.60488431 -1.4972569 -197.73915 0 2349300 -197.73917 -197.73917 -0.20283881 -0.0020299679 0.13196037 -0.73844682 -197.73917 0 2349400 -197.73917 -197.73917 -0.088273093 -0.23630379 -0.091952882 0.063437394 -197.73917 0 2349500 -197.73917 -197.73917 -0.16178539 -0.2343827 -0.2477051 -0.0032683675 -197.73917 0 2349600 -197.73917 -197.73917 0.065859932 0.23369674 0.054294366 -0.090411314 -197.73917 0 2349700 -197.73917 -197.73917 0.070012563 0.038257611 0.022585197 0.14919488 -197.73917 0 2349800 -197.73917 -197.73917 0.07547211 0.037277417 0.047129639 0.14200927 -197.73917 0 2349900 -197.73917 -197.73917 0.0024795059 -0.00032641014 -0.0023089107 0.010073838 -197.73917 0 2350000 -197.73917 -197.73917 -0.030353696 -0.038841087 -0.03889141 -0.013328591 -197.73917 0 2350100 -197.73917 -197.73917 -0.0059312849 -0.011854838 -0.011272486 0.0053334688 -197.73917 0 2350200 -197.73917 -197.73917 -0.0030996521 -0.0016168741 0.0022265003 -0.0099085826 -197.73917 0 2350300 -197.73917 -197.73917 4.4083148e-05 8.084532e-05 0.00015797112 -0.000106567 -197.73917 0 2350400 -197.73917 -197.73917 6.5027991e-05 6.425923e-05 0.00011523471 1.5590032e-05 -197.73917 0 2350500 -197.73917 -197.73917 9.0468684e-06 1.6735589e-05 1.0075142e-05 3.2987402e-07 -197.73917 0 2350600 -197.73917 -197.73917 -3.93984e-10 -6.181949e-09 -8.5223109e-09 1.3522308e-08 -197.73917 0 2350700 -197.73917 -197.73917 5.4759374e-09 -1.3650716e-09 9.0082194e-09 8.7846646e-09 -197.73917 0 2350800 -197.73917 -197.73917 6.9714201e-10 -3.7976065e-11 3.1460765e-10 1.8147945e-09 -197.73917 0 2350900 -197.73917 -197.73917 -2.1699016e-11 1.4613351e-10 -1.3000368e-10 -8.1226878e-11 -197.73917 0 2350912 -197.73917 -197.73917 8.2100621e-12 1.6333542e-10 -2.5569197e-10 1.1698674e-10 -197.73917 0 Loop time of 28.5839 on 1 procs for 1806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.73853445 -197.739168924 -197.739168924 Force two-norm initial, final = 0.311044 1.72719e-12 Force max component initial, final = 0.272752 1.04337e-12 Final line search alpha, max atom move = 1 1.04337e-12 Iterations, force evaluations = 1806 3612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.346 | 26.346 | 26.346 | 0.0 | 92.17 Neigh | 0.68186 | 0.68186 | 0.68186 | 0.0 | 2.39 Comm | 0.40917 | 0.40917 | 0.40917 | 0.0 | 1.43 Output | 0.017107 | 0.017107 | 0.017107 | 0.0 | 0.06 Modify | 0.011838 | 0.011838 | 0.011838 | 0.0 | 0.04 Other | | 1.118 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 160 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2350912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2350912 -197.78308 -197.78308 -14.120142 42.720477 -1.0282825 -84.05262 -197.78308 0 2351000 -197.78405 -197.78405 -4.4489137 -5.1237224 -3.4439583 -4.7790605 -197.78405 0 2351100 -197.78409 -197.78409 -1.2225494 -2.3367335 -0.18634082 -1.144574 -197.78409 0 2351200 -197.78409 -197.78409 0.072269414 -0.02562541 -0.15527033 0.39770398 -197.78409 0 2351300 -197.7841 -197.7841 0.043105164 0.082867861 0.079568857 -0.033121226 -197.7841 0 2351400 -197.7841 -197.7841 0.10814672 0.21105325 0.20310899 -0.089722076 -197.7841 0 2351500 -197.7841 -197.7841 0.058225156 0.13908928 0.13302874 -0.097442553 -197.7841 0 2351600 -197.7841 -197.7841 0.020892782 0.087192452 0.082705701 -0.10721981 -197.7841 0 2351700 -197.7841 -197.7841 0.10121228 0.15259466 0.048116054 0.10292612 -197.7841 0 2351800 -197.7841 -197.7841 -0.035378446 -0.01086785 -0.0075305323 -0.087736957 -197.7841 0 2351900 -197.7841 -197.7841 -0.084794412 -0.04811762 -0.051028989 -0.15523663 -197.7841 0 2352000 -197.7841 -197.7841 -0.0013435051 0.030541029 0.0070743792 -0.041645924 -197.7841 0 2352100 -197.7841 -197.7841 -0.0028061012 -0.0048243309 -0.0026255045 -0.00096846807 -197.7841 0 2352200 -197.7841 -197.7841 0.0043120378 0.0034830688 0.0058289235 0.003624121 -197.7841 0 2352300 -197.7841 -197.7841 -6.5673735e-05 0.00067151316 0.00050233654 -0.0013708709 -197.7841 0 2352363 -197.7841 -197.7841 0.0030039462 0.005272478 0.0042406551 -0.00050129455 -197.7841 0 Loop time of 23.3743 on 1 procs for 1451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.783084426 -197.78409581 -197.78409581 Force two-norm initial, final = 0.390217 2.77408e-05 Force max component initial, final = 0.342964 2.15058e-05 Final line search alpha, max atom move = 1 2.15058e-05 Iterations, force evaluations = 1451 2902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.041 | 21.041 | 21.041 | 0.0 | 90.02 Neigh | 0.9317 | 0.9317 | 0.9317 | 0.0 | 3.99 Comm | 0.3511 | 0.3511 | 0.3511 | 0.0 | 1.50 Output | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.00 Modify | 0.023455 | 0.023455 | 0.023455 | 0.0 | 0.10 Other | | 1.027 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 240 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2352363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2352363 -197.83547 -197.83547 -16.057598 48.055925 0.85650458 -97.085223 -197.83547 0 2352400 -197.83674 -197.83674 -2.2633233 12.313952 2.1160687 -21.21999 -197.83674 0 2352500 -197.83685 -197.83685 0.92126954 -2.3588041 2.4104263 2.7121864 -197.83685 0 2352600 -197.83687 -197.83687 -0.076502228 -0.052294 -0.17243631 -0.0047763767 -197.83687 0 2352700 -197.83687 -197.83687 0.11407558 0.030405067 0.026849983 0.2849717 -197.83687 0 2352800 -197.83687 -197.83687 -0.021685466 -0.016616871 -0.0056378078 -0.042801718 -197.83687 0 2352900 -197.83687 -197.83687 0.10539976 0.18526042 0.22043608 -0.089497219 -197.83687 0 2353000 -197.83687 -197.83687 0.07813976 0.13268196 0.16619362 -0.064456297 -197.83687 0 2353100 -197.83687 -197.83687 -0.003913276 -0.018385715 0.006051615 0.00059427232 -197.83687 0 2353200 -197.83687 -197.83687 -0.02716038 -0.013348343 -0.014952971 -0.053179827 -197.83687 0 2353300 -197.83687 -197.83687 -0.011684863 -0.0085668734 -0.0055269587 -0.020960756 -197.83687 0 2353400 -197.83687 -197.83687 -0.011820334 -0.0088344948 -0.0076180498 -0.019008458 -197.83687 0 2353500 -197.83687 -197.83687 -0.00042944415 -0.00052872013 -0.0005384943 -0.00022111803 -197.83687 0 2353600 -197.83687 -197.83687 -0.0052314474 -0.0062345447 -0.0037478847 -0.005711913 -197.83687 0 2353700 -197.83687 -197.83687 9.426492e-08 -1.5871325e-06 2.1267252e-07 1.6572548e-06 -197.83687 0 2353800 -197.83687 -197.83687 -9.0218994e-09 -1.1891208e-08 -2.2580283e-08 7.4057926e-09 -197.83687 0 2353898 -197.83687 -197.83687 8.4293431e-09 5.6267785e-09 8.9990692e-09 1.0662182e-08 -197.83687 0 Loop time of 24.1682 on 1 procs for 1535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.835469654 -197.836869897 -197.836869897 Force two-norm initial, final = 0.448458 6.33066e-11 Force max component initial, final = 0.396078 4.3505e-11 Final line search alpha, max atom move = 1 4.3505e-11 Iterations, force evaluations = 1535 3068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.399 | 22.399 | 22.399 | 0.0 | 92.68 Neigh | 0.53627 | 0.53627 | 0.53627 | 0.0 | 2.22 Comm | 0.41778 | 0.41778 | 0.41778 | 0.0 | 1.73 Output | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.00 Modify | 0.0032048 | 0.0032048 | 0.0032048 | 0.0 | 0.01 Other | | 0.811 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 2353898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2353898 -197.89381 -197.89381 -16.840679 52.93966 1.9877924 -105.44949 -197.89381 0 2353900 -197.89395 -197.89395 -12.587866 -21.300795 -15.250378 -1.2124252 -197.89395 0 2354000 -197.89543 -197.89543 4.8025086 2.9667891 9.304537 2.1361997 -197.89543 0 2354100 -197.89549 -197.89549 -0.11931028 0.28936853 -0.38446731 -0.26283205 -197.89549 0 2354200 -197.89552 -197.89552 0.29385331 0.17270379 1.355959 -0.64710281 -197.89552 0 2354300 -197.89552 -197.89552 -0.12070675 -0.16219455 -0.061427193 -0.13849851 -197.89552 0 2354400 -197.89552 -197.89552 -0.11955548 -0.22445915 -0.15448087 0.02027359 -197.89552 0 2354500 -197.89552 -197.89552 -0.091940145 -0.13810313 -0.18184184 0.044124531 -197.89552 0 2354600 -197.89552 -197.89552 -0.034991174 -0.047709985 -0.044964475 -0.012299062 -197.89552 0 2354700 -197.89552 -197.89552 -0.073430386 -0.048367531 -0.052581115 -0.11934251 -197.89552 0 2354800 -197.89552 -197.89552 -0.092428082 -0.050037889 -0.046732966 -0.18051339 -197.89552 0 2354900 -197.89552 -197.89552 -0.06038452 -0.039808457 -0.039156413 -0.10218869 -197.89552 0 2355000 -197.89552 -197.89552 0.021256865 0.031751067 0.031395232 0.00062429501 -197.89552 0 2355100 -197.89552 -197.89552 0.0092066485 0.01824935 0.017919901 -0.0085493063 -197.89552 0 2355200 -197.89552 -197.89552 0.0098126079 0.019155263 0.01881502 -0.0085324595 -197.89552 0 2355300 -197.89552 -197.89552 -0.0105133 -0.0094193991 -0.0074383442 -0.014682157 -197.89552 0 2355400 -197.89552 -197.89552 -0.0058939292 -0.0017551328 -0.0028141355 -0.013112519 -197.89552 0 2355500 -197.89552 -197.89552 -0.0071544344 -0.0034289977 -0.0036419861 -0.014392319 -197.89552 0 2355600 -197.89552 -197.89552 -0.010370343 -0.0054838249 -0.0058971831 -0.01973002 -197.89552 0 2355700 -197.89552 -197.89552 0.0020438108 0.0012210617 0.0042813955 0.00062897522 -197.89552 0 2355800 -197.89552 -197.89552 -0.00038300284 0.0038653456 -0.0082252379 0.0032108838 -197.89552 0 2355900 -197.89552 -197.89552 -0.0042946332 -0.0028167514 -1.8754217e-05 -0.010048394 -197.89552 0 2356000 -197.89552 -197.89552 -0.00227664 -0.0041825687 -0.0041212866 0.0014739353 -197.89552 0 2356020 -197.89552 -197.89552 -0.00092693934 -5.5084978e-05 -7.9962516e-05 -0.0026457705 -197.89552 0 Loop time of 33.7698 on 1 procs for 2122 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.893806115 -197.89551904 -197.89551904 Force two-norm initial, final = 0.488606 1.16551e-05 Force max component initial, final = 0.430119 1.07939e-05 Final line search alpha, max atom move = 1 1.07939e-05 Iterations, force evaluations = 2122 4243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.643 | 30.643 | 30.643 | 0.0 | 90.74 Neigh | 1.2383 | 1.2383 | 1.2383 | 0.0 | 3.67 Comm | 0.58587 | 0.58587 | 0.58587 | 0.0 | 1.73 Output | 0.013187 | 0.013187 | 0.013187 | 0.0 | 0.04 Modify | 0.0041709 | 0.0041709 | 0.0041709 | 0.0 | 0.01 Other | | 1.285 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 282 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2356020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2356020 -197.95542 -197.95542 -18.697601 52.601694 1.8476489 -110.54214 -197.95542 0 2356100 -197.95725 -197.95725 -2.7213943 -7.7893666 2.2816082 -2.6564246 -197.95725 0 2356200 -197.95732 -197.95732 -0.68108774 -0.42244276 2.0103918 -3.6312123 -197.95732 0 2356300 -197.95734 -197.95734 0.19816501 -0.089897478 -0.13612213 0.82051462 -197.95734 0 2356400 -197.95734 -197.95734 0.69685372 0.62198003 0.54535488 0.92322626 -197.95734 0 2356500 -197.95734 -197.95734 -0.089738491 -0.039610396 -0.12241284 -0.10719224 -197.95734 0 2356600 -197.95734 -197.95734 -0.091219258 -0.19514919 -0.15906093 0.080552345 -197.95734 0 2356700 -197.95734 -197.95734 -0.087040424 -0.16393064 -0.18182479 0.084634152 -197.95734 0 2356800 -197.95735 -197.95735 -0.080074768 -0.14466863 -0.14306479 0.047509116 -197.95735 0 2356900 -197.95735 -197.95735 -0.079948459 -0.38163473 -0.25248987 0.39427922 -197.95735 0 2357000 -197.95735 -197.95735 -0.15365751 -0.16488865 -0.13689266 -0.15919121 -197.95735 0 2357100 -197.95735 -197.95735 0.045085019 0.035296495 0.0330144 0.066944162 -197.95735 0 2357200 -197.95735 -197.95735 0.024605146 0.018165739 0.018045359 0.037604341 -197.95735 0 2357300 -197.95735 -197.95735 0.062665767 0.03153988 0.031556564 0.12490086 -197.95735 0 2357400 -197.95735 -197.95735 0.018653285 0.011062805 0.011058855 0.033838193 -197.95735 0 2357500 -197.95735 -197.95735 0.023910459 0.016923755 0.030895181 0.023912439 -197.95735 0 2357600 -197.95735 -197.95735 -0.048336063 -0.023184904 -0.012527173 -0.10929611 -197.95735 0 2357700 -197.95735 -197.95735 -0.031177874 -0.030773307 -0.045945331 -0.016814985 -197.95735 0 2357794 -197.95735 -197.95735 0.0023094524 0.0090353072 0.0028210399 -0.0049279898 -197.95735 0 Loop time of 28.3649 on 1 procs for 1774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.955416828 -197.957345299 -197.957345299 Force two-norm initial, final = 0.50702 4.42865e-05 Force max component initial, final = 0.450809 3.68292e-05 Final line search alpha, max atom move = 1 3.68292e-05 Iterations, force evaluations = 1774 3548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.928 | 25.928 | 25.928 | 0.0 | 91.41 Neigh | 0.85747 | 0.85747 | 0.85747 | 0.0 | 3.02 Comm | 0.4558 | 0.4558 | 0.4558 | 0.0 | 1.61 Output | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.00 Modify | 0.003612 | 0.003612 | 0.003612 | 0.0 | 0.01 Other | | 1.12 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 245 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2357794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2357794 -198.01729 -198.01729 -20.102404 48.658946 1.3845498 -110.35071 -198.01729 0 2357800 -198.01854 -198.01854 -16.793266 -4.8134945 -15.007999 -30.558306 -198.01854 0 2357900 -198.01914 -198.01914 3.8170582 6.8106457 6.5215445 -1.8810156 -198.01914 0 2358000 -198.01924 -198.01924 2.887236 2.8542818 2.0764694 3.7309567 -198.01924 0 2358100 -198.01924 -198.01924 0.98302742 1.5588203 0.74396589 0.64629607 -198.01924 0 2358200 -198.01925 -198.01925 0.062583825 0.10017001 0.14055872 -0.052977254 -198.01925 0 2358300 -198.01925 -198.01925 0.057200876 0.080064368 0.15392772 -0.062389465 -198.01925 0 2358400 -198.01925 -198.01925 0.098410509 0.19827473 0.16365127 -0.066694471 -198.01925 0 2358500 -198.01925 -198.01925 0.086245683 0.09200746 0.089330533 0.077399057 -198.01925 0 2358600 -198.01925 -198.01925 0.044135755 0.090858069 0.092776601 -0.051227404 -198.01925 0 2358700 -198.01925 -198.01925 0.031297153 0.05911889 0.058276122 -0.023503553 -198.01925 0 2358800 -198.01925 -198.01925 0.029840634 0.056865664 0.056686392 -0.024030155 -198.01925 0 2358900 -198.01925 -198.01925 -0.018554905 -0.045144597 -0.050767986 0.040247868 -198.01925 0 2359000 -198.01925 -198.01925 -0.011993543 -0.038424716 -0.041101064 0.04354515 -198.01925 0 2359100 -198.01925 -198.01925 -0.01062397 -0.027633667 -0.02410958 0.019871336 -198.01925 0 2359200 -198.01925 -198.01925 -0.020046174 -0.016210125 -0.018045521 -0.025882877 -198.01925 0 2359300 -198.01925 -198.01925 -0.0016249027 -0.00062058304 -0.00079421348 -0.0034599115 -198.01925 0 2359400 -198.01925 -198.01925 -0.0045573794 -0.0042042034 -0.0033779576 -0.0060899772 -198.01925 0 2359464 -198.01925 -198.01925 -6.3705193e-05 -6.365512e-05 -6.1984978e-05 -6.5475482e-05 -198.01925 0 Loop time of 26.7217 on 1 procs for 1670 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.017293013 -198.019246683 -198.019246683 Force two-norm initial, final = 0.499576 1.55413e-06 Force max component initial, final = 0.449935 2.67026e-07 Final line search alpha, max atom move = 0.5 1.33513e-07 Iterations, force evaluations = 1670 3339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.409 | 24.409 | 24.409 | 0.0 | 91.34 Neigh | 0.8504 | 0.8504 | 0.8504 | 0.0 | 3.18 Comm | 0.44232 | 0.44232 | 0.44232 | 0.0 | 1.66 Output | 0.00078678 | 0.00078678 | 0.00078678 | 0.0 | 0.00 Modify | 0.0035491 | 0.0035491 | 0.0035491 | 0.0 | 0.01 Other | | 1.016 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 248 Dangerous builds = 204 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2359464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2359464 -198.07584 -198.07584 -19.403432 42.731286 4.6682394 -105.60982 -198.07584 0 2359500 -198.07738 -198.07738 6.4107783 2.7488001 9.6493424 6.8341923 -198.07738 0 2359600 -198.07752 -198.07752 -4.3102835 -2.7137494 -2.1891884 -8.0279127 -198.07752 0 2359700 -198.07758 -198.07758 0.02659143 0.097817151 -0.35081152 0.33276866 -198.07758 0 2359800 -198.07759 -198.07759 -0.16613643 -0.84893605 0.092116238 0.25841051 -198.07759 0 2359900 -198.07759 -198.07759 0.26540403 0.35946108 0.38952802 0.047222985 -198.07759 0 2360000 -198.0776 -198.0776 -0.69863426 -1.0104045 -0.85948142 -0.2260169 -198.0776 0 2360100 -198.0776 -198.0776 0.16053285 0.28213226 0.25489085 -0.05542457 -198.0776 0 2360200 -198.0776 -198.0776 -0.18676633 -0.30464931 -0.30437412 0.048724448 -198.0776 0 2360300 -198.0776 -198.0776 -0.15592947 -0.28414036 -0.28816168 0.10451364 -198.0776 0 2360400 -198.0776 -198.0776 -0.13595795 -0.24534217 -0.21172661 0.049194918 -198.0776 0 2360500 -198.0776 -198.0776 -0.095523417 -0.17089267 -0.18437201 0.068694421 -198.0776 0 2360600 -198.0776 -198.0776 0.099073702 0.16965018 0.17710651 -0.049535578 -198.0776 0 2360700 -198.0776 -198.0776 0.069254275 0.13286366 0.12811944 -0.053220278 -198.0776 0 2360800 -198.0776 -198.0776 0.061118561 0.11483033 0.12141171 -0.052886359 -198.0776 0 2360900 -198.0776 -198.0776 -0.037388722 0.0058908209 -0.060509481 -0.057547506 -198.0776 0 2361000 -198.0776 -198.0776 0.052206277 0.041126788 0.15117612 -0.035684077 -198.0776 0 2361100 -198.0776 -198.0776 -0.037131356 -0.02583426 -0.025894558 -0.05966525 -198.0776 0 2361200 -198.0776 -198.0776 0.0038811738 0.0076991492 0.00019023208 0.0037541402 -198.0776 0 2361205 -198.0776 -198.0776 0.0014158348 -6.8996531e-05 0.0028302063 0.0014862946 -198.0776 0 Loop time of 27.9498 on 1 procs for 1741 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.075838001 -198.077597351 -198.077597351 Force two-norm initial, final = 0.472128 1.83969e-05 Force max component initial, final = 0.430531 1.15364e-05 Final line search alpha, max atom move = 1 1.15364e-05 Iterations, force evaluations = 1741 3482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.176 | 25.176 | 25.176 | 0.0 | 90.08 Neigh | 1.1228 | 1.1228 | 1.1228 | 0.0 | 4.02 Comm | 0.51984 | 0.51984 | 0.51984 | 0.0 | 1.86 Output | 0.013134 | 0.013134 | 0.013134 | 0.0 | 0.05 Modify | 0.011769 | 0.011769 | 0.011769 | 0.0 | 0.04 Other | | 1.106 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 288 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2361205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2361205 -198.12697 -198.12697 -17.899802 30.374353 8.6942682 -92.768028 -198.12697 0 2361300 -198.12827 -198.12827 0.23649602 -1.5551162 1.0863847 1.1782195 -198.12827 0 2361400 -198.12831 -198.12831 3.5937569 6.2597024 2.4480046 2.0735636 -198.12831 0 2361500 -198.12832 -198.12832 0.4942701 0.70135681 0.61751935 0.16393415 -198.12832 0 2361600 -198.12833 -198.12833 0.17430678 0.43357889 -0.39126852 0.48060997 -198.12833 0 2361700 -198.12833 -198.12833 0.090840007 0.46967877 -0.2644815 0.067322746 -198.12833 0 2361800 -198.12833 -198.12833 0.16502864 0.33006301 0.21595943 -0.050936506 -198.12833 0 2361900 -198.12833 -198.12833 0.047526647 0.097544572 0.13256681 -0.087531442 -198.12833 0 2362000 -198.12833 -198.12833 0.02106817 -0.029545535 0.0089988884 0.083751158 -198.12833 0 2362100 -198.12833 -198.12833 0.11651478 0.27893781 0.22041005 -0.14980352 -198.12833 0 2362200 -198.12833 -198.12833 -0.00060090178 0.0014669482 0.00049136485 -0.0037610184 -198.12833 0 2362300 -198.12833 -198.12833 -2.0805422e-05 -1.4823999e-05 -2.1424051e-05 -2.6168216e-05 -198.12833 0 2362400 -198.12833 -198.12833 3.3541852e-08 1.2678412e-07 4.9909301e-08 -7.606786e-08 -198.12833 0 2362480 -198.12833 -198.12833 -6.7753479e-09 -1.9782599e-08 2.0247292e-08 -2.0790737e-08 -198.12833 0 Loop time of 20.6162 on 1 procs for 1275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.12696792 -198.128331227 -198.128331227 Force two-norm initial, final = 0.405896 1.45136e-10 Force max component initial, final = 0.37812 8.47621e-11 Final line search alpha, max atom move = 1 8.47621e-11 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.562 | 18.562 | 18.562 | 0.0 | 90.03 Neigh | 0.98449 | 0.98449 | 0.98449 | 0.0 | 4.78 Comm | 0.33049 | 0.33049 | 0.33049 | 0.0 | 1.60 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.010785 | 0.010785 | 0.010785 | 0.0 | 0.05 Other | | 0.7282 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 261 Dangerous builds = 186 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2362480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2362480 -198.16684 -198.16684 -13.456166 16.99388 13.274908 -70.637285 -198.16684 0 2362500 -198.16753 -198.16753 -1.3498719 -3.0574387 -0.39046796 -0.60170904 -198.16753 0 2362600 -198.16762 -198.16762 0.10271561 -0.5288397 2.9960521 -2.1590656 -198.16762 0 2362700 -198.16765 -198.16765 -0.15609514 -1.494956 0.17928807 0.8473825 -198.16765 0 2362800 -198.16765 -198.16765 -0.43945085 -0.13695838 -0.323517 -0.85787715 -198.16765 0 2362900 -198.16765 -198.16765 0.16215822 0.26204486 0.26608884 -0.041659033 -198.16765 0 2363000 -198.16765 -198.16765 0.082088098 0.12940521 0.12529437 -0.00843528 -198.16765 0 2363100 -198.16765 -198.16765 -0.01521589 0.016759098 -0.023969794 -0.038436975 -198.16765 0 2363200 -198.16765 -198.16765 -0.00041647142 -0.0018594659 -0.0018476561 0.0024577078 -198.16765 0 2363300 -198.16765 -198.16765 -0.0002650361 -6.0656515e-06 0.00022794521 -0.0010169879 -198.16765 0 2363400 -198.16765 -198.16765 1.7972525e-07 1.9247195e-07 2.2188888e-07 1.2481493e-07 -198.16765 0 2363428 -198.16765 -198.16765 3.1107881e-08 1.1666218e-09 5.7903558e-08 3.4253464e-08 -198.16765 0 Loop time of 15.1174 on 1 procs for 948 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.166844905 -198.167651269 -198.167651269 Force two-norm initial, final = 0.30619 2.96737e-10 Force max component initial, final = 0.287887 2.35953e-10 Final line search alpha, max atom move = 1 2.35953e-10 Iterations, force evaluations = 948 1895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.846 | 13.846 | 13.846 | 0.0 | 91.59 Neigh | 0.52357 | 0.52357 | 0.52357 | 0.0 | 3.46 Comm | 0.20266 | 0.20266 | 0.20266 | 0.0 | 1.34 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.0019515 | 0.0019515 | 0.0019515 | 0.0 | 0.01 Other | | 0.5426 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 150 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2363428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2363428 -198.1923 -198.1923 -7.0560005 1.8582699 18.542765 -41.569036 -198.1923 0 2363500 -198.1926 -198.1926 -0.45319464 0.85849627 0.83921926 -3.0572995 -198.1926 0 2363600 -198.19261 -198.19261 -0.9025799 -0.88052881 -1.3262553 -0.50095556 -198.19261 0 2363700 -198.19261 -198.19261 -0.52739263 -1.2028969 -1.1346217 0.75534073 -198.19261 0 2363800 -198.19262 -198.19262 -0.18656457 0.24235855 -0.67037452 -0.13167774 -198.19262 0 2363900 -198.19262 -198.19262 -0.13617137 -0.32246474 -0.38379855 0.29774919 -198.19262 0 2364000 -198.19262 -198.19262 0.11837014 0.022065569 0.11037191 0.22267293 -198.19262 0 2364100 -198.19262 -198.19262 -0.020601144 -0.024701212 -0.058931078 0.021828857 -198.19262 0 2364200 -198.19262 -198.19262 0.018506349 0.049007062 0.028580019 -0.022068034 -198.19262 0 2364300 -198.19262 -198.19262 -0.011071945 -0.0023808833 -0.0092532358 -0.021581715 -198.19262 0 2364400 -198.19262 -198.19262 0.0016455063 0.0028128488 0.0056184479 -0.0034947778 -198.19262 0 2364500 -198.19262 -198.19262 0.0016837593 0.0057455573 -0.0026248237 0.0019305443 -198.19262 0 2364600 -198.19262 -198.19262 2.0204814e-05 -0.00052537457 0.00017579906 0.00041018996 -198.19262 0 2364638 -198.19262 -198.19262 0.00022023764 -0.00039137138 0.00077016139 0.00028192292 -198.19262 0 Loop time of 19.4178 on 1 procs for 1210 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192297556 -198.192616289 -198.192616289 Force two-norm initial, final = 0.189098 3.74574e-06 Force max component initial, final = 0.169396 3.13799e-06 Final line search alpha, max atom move = 1 3.13799e-06 Iterations, force evaluations = 1210 2419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.567 | 17.567 | 17.567 | 0.0 | 90.47 Neigh | 0.78682 | 0.78682 | 0.78682 | 0.0 | 4.05 Comm | 0.30988 | 0.30988 | 0.30988 | 0.0 | 1.60 Output | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.00 Modify | 0.010684 | 0.010684 | 0.010684 | 0.0 | 0.06 Other | | 0.7429 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 217 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2364638 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2364638 -198.20179 -198.20179 -3.261897 -14.649155 22.325583 -17.46212 -198.20179 0 2364700 -198.20185 -198.20185 0.64999299 -0.88118607 0.92124439 1.9099207 -198.20185 0 2364800 -198.20185 -198.20185 0.16796753 0.29518399 0.25227037 -0.043551776 -198.20185 0 2364900 -198.20185 -198.20185 0.20625687 0.33859421 0.39911044 -0.11893405 -198.20185 0 2365000 -198.20185 -198.20185 0.31218789 0.47491108 0.34890221 0.11275037 -198.20185 0 2365100 -198.20186 -198.20186 -0.029987592 -0.094197155 0.049772712 -0.045538332 -198.20186 0 2365200 -198.20186 -198.20186 0.0031165207 -0.021779445 0.021611225 0.009517782 -198.20186 0 2365300 -198.20186 -198.20186 0.0285793 0.024122613 0.027422475 0.034192813 -198.20186 0 2365400 -198.20186 -198.20186 0.00013087023 7.143025e-05 5.7699968e-05 0.00026348047 -198.20186 0 2365500 -198.20186 -198.20186 2.4208172e-07 1.0570591e-06 1.0560408e-06 -1.3868548e-06 -198.20186 0 2365600 -198.20186 -198.20186 -5.0175419e-09 -5.093899e-09 -2.6202576e-09 -7.3384692e-09 -198.20186 0 2365648 -198.20186 -198.20186 -5.6881168e-10 -8.8931003e-10 -6.3330298e-10 -1.8382204e-10 -198.20186 0 Loop time of 15.4687 on 1 procs for 1010 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.201789125 -198.201855174 -198.201855174 Force two-norm initial, final = 0.130844 6.20386e-12 Force max component initial, final = 0.0909723 3.62396e-12 Final line search alpha, max atom move = 1 3.62396e-12 Iterations, force evaluations = 1010 2019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.382 | 14.382 | 14.382 | 0.0 | 92.97 Neigh | 0.11718 | 0.11718 | 0.11718 | 0.0 | 0.76 Comm | 0.23251 | 0.23251 | 0.23251 | 0.0 | 1.50 Output | 0.016712 | 0.016712 | 0.016712 | 0.0 | 0.11 Modify | 0.010268 | 0.010268 | 0.010268 | 0.0 | 0.07 Other | | 0.7104 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 2365648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2365648 -198.19558 -198.19558 2.7868499 -31.704796 26.233573 13.831773 -198.19558 0 2365700 -198.19564 -198.19564 -0.24183432 -0.18889801 -0.38286655 -0.15373839 -198.19564 0 2365800 -198.19564 -198.19564 -0.12956051 -0.18350984 -0.16372397 -0.041447707 -198.19564 0 2365900 -198.19564 -198.19564 0.35350641 0.44439922 0.25626095 0.35985906 -198.19564 0 2366000 -198.19564 -198.19564 0.079198723 -0.14522127 0.224224 0.15859344 -198.19564 0 2366100 -198.19564 -198.19564 -0.061246439 -0.024197124 -0.039218675 -0.12032352 -198.19564 0 2366200 -198.19564 -198.19564 -0.0010895632 0.00073165379 0.00083510425 -0.0048354477 -198.19564 0 2366300 -198.19564 -198.19564 0.24020047 0.51623485 0.41722554 -0.21285899 -198.19564 0 2366400 -198.19564 -198.19564 0.020383414 0.17474472 0.10644475 -0.22003923 -198.19564 0 2366500 -198.19564 -198.19564 0.2315191 -0.065944389 0.46944068 0.29106101 -198.19564 0 2366600 -198.19564 -198.19564 -0.12349995 -0.075494055 -0.02445443 -0.27055136 -198.19564 0 2366700 -198.19564 -198.19564 -0.10721315 -0.044080346 -0.067957017 -0.20960208 -198.19564 0 2366800 -198.19564 -198.19564 0.038474822 0.032642338 0.037275821 0.045506308 -198.19564 0 2366900 -198.19564 -198.19564 -0.0087927595 -0.0058234471 -0.0066588612 -0.01389597 -198.19564 0 2367000 -198.19564 -198.19564 3.9836879e-05 -0.0002589537 -0.00071725203 0.0010957164 -198.19564 0 2367100 -198.19564 -198.19564 -0.0017159435 -0.00036098024 -0.002419152 -0.0023676981 -198.19564 0 2367200 -198.19564 -198.19564 -1.5847545e-06 3.1407544e-07 -1.6427468e-06 -3.425592e-06 -198.19564 0 2367300 -198.19564 -198.19564 -2.1935509e-07 -4.015958e-07 -6.6698547e-07 4.10516e-07 -198.19564 0 2367400 -198.19564 -198.19564 -8.0649299e-08 -1.4337244e-07 -1.7950452e-07 8.0929055e-08 -198.19564 0 2367435 -198.19564 -198.19564 1.3398972e-08 -3.4903086e-09 1.8747922e-08 2.4939302e-08 -198.19564 0 Loop time of 27.4655 on 1 procs for 1787 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.195581588 -198.195643276 -198.195643276 Force two-norm initial, final = 0.177245 1.33866e-10 Force max component initial, final = 0.129186 1.01612e-10 Final line search alpha, max atom move = 1 1.01612e-10 Iterations, force evaluations = 1787 3571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.854 | 25.854 | 25.854 | 0.0 | 94.13 Neigh | 0.085236 | 0.085236 | 0.085236 | 0.0 | 0.31 Comm | 0.37096 | 0.37096 | 0.37096 | 0.0 | 1.35 Output | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.00 Modify | 0.024204 | 0.024204 | 0.024204 | 0.0 | 0.09 Other | | 1.13 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 2367435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2367435 -198.17568 -198.17568 6.7544003 -44.643566 28.428799 36.477968 -198.17568 0 2367500 -198.17592 -198.17592 0.038899771 -0.3044552 1.911828 -1.4906734 -198.17592 0 2367600 -198.17593 -198.17593 1.1737638 0.81651411 1.3364893 1.368288 -198.17593 0 2367700 -198.17593 -198.17593 0.025439371 0.067144465 0.050029847 -0.0408562 -198.17593 0 2367800 -198.17593 -198.17593 -0.10407478 -0.07510181 -0.054587705 -0.18253483 -198.17593 0 2367900 -198.17593 -198.17593 0.0057586707 -0.0140847 -0.0043526231 0.035713335 -198.17593 0 2368000 -198.17593 -198.17593 0.0098278816 -0.0080778193 0.004407798 0.033153666 -198.17593 0 2368100 -198.17593 -198.17593 -0.006392335 -0.0067655475 -0.010684614 -0.0017268433 -198.17593 0 2368200 -198.17593 -198.17593 -0.023651989 -0.025107027 -0.0054350639 -0.040413877 -198.17593 0 2368300 -198.17593 -198.17593 -0.007849707 0.0056445623 -0.0082010666 -0.020992617 -198.17593 0 2368400 -198.17593 -198.17593 -0.010737927 -0.012329467 -0.0055671756 -0.014317139 -198.17593 0 2368500 -198.17593 -198.17593 0.0039527384 0.0065443966 0.0065994228 -0.0012856041 -198.17593 0 2368600 -198.17593 -198.17593 -0.01281268 -0.012912191 -0.013343986 -0.012181864 -198.17593 0 2368671 -198.17593 -198.17593 -0.0027916339 -0.0022239629 0.0016640911 -0.00781503 -198.17593 0 Loop time of 19.3507 on 1 procs for 1236 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.175675316 -198.175925799 -198.175925799 Force two-norm initial, final = 0.26354 3.39174e-05 Force max component initial, final = 0.181896 3.18389e-05 Final line search alpha, max atom move = 1 3.18389e-05 Iterations, force evaluations = 1236 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.956 | 17.956 | 17.956 | 0.0 | 92.79 Neigh | 0.36771 | 0.36771 | 0.36771 | 0.0 | 1.90 Comm | 0.30392 | 0.30392 | 0.30392 | 0.0 | 1.57 Output | 0.00056505 | 0.00056505 | 0.00056505 | 0.0 | 0.00 Modify | 0.014829 | 0.014829 | 0.014829 | 0.0 | 0.08 Other | | 0.7075 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 84 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2368671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2368671 -198.14539 -198.14539 8.9398642 -56.574697 29.279761 54.114529 -198.14539 0 2368700 -198.14586 -198.14586 -0.69381558 -4.0777942 -1.7961153 3.7924628 -198.14586 0 2368800 -198.1459 -198.1459 1.3014521 0.63953643 1.9045226 1.3602973 -198.1459 0 2368900 -198.14591 -198.14591 0.18414925 -0.0097844517 0.19897548 0.36325673 -198.14591 0 2369000 -198.14591 -198.14591 0.0360879 0.016775271 0.014340356 0.077148075 -198.14591 0 2369100 -198.14591 -198.14591 -0.040168474 -0.0058831375 -0.0080521067 -0.10657018 -198.14591 0 2369200 -198.14591 -198.14591 -0.011545105 0.0033892401 0.0024834537 -0.040508008 -198.14591 0 2369300 -198.14591 -198.14591 -0.015296109 -0.006811467 -0.020786871 -0.018289989 -198.14591 0 2369400 -198.14591 -198.14591 -0.00013459489 -0.001315412 9.2254948e-05 0.00081937234 -198.14591 0 2369500 -198.14591 -198.14591 0.015111193 0.019868264 0.017396611 0.008068704 -198.14591 0 2369600 -198.14591 -198.14591 0.0001715573 2.4076135e-05 5.5265169e-06 0.00048506924 -198.14591 0 2369672 -198.14591 -198.14591 0.00023964218 0.00015743576 0.00034502227 0.00021646852 -198.14591 0 Loop time of 16.0558 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.145391322 -198.145913639 -198.145913639 Force two-norm initial, final = 0.343441 1.93052e-06 Force max component initial, final = 0.230522 1.40565e-06 Final line search alpha, max atom move = 1 1.40565e-06 Iterations, force evaluations = 1001 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.416 | 14.416 | 14.416 | 0.0 | 89.79 Neigh | 0.75834 | 0.75834 | 0.75834 | 0.0 | 4.72 Comm | 0.27619 | 0.27619 | 0.27619 | 0.0 | 1.72 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0020735 | 0.0020735 | 0.0020735 | 0.0 | 0.01 Other | | 0.6027 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 156 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 : 2369672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2369672 -198.10866 -198.10866 10.91456 -62.92133 29.525412 66.139598 -198.10866 0 2369700 -198.10932 -198.10932 -1.1576086 -1.4513056 -0.98173878 -1.0397813 -198.10932 0 2369800 -198.10941 -198.10941 1.6224775 0.018999442 1.1438452 3.7045878 -198.10941 0 2369900 -198.10941 -198.10941 0.19664038 0.27132813 0.23399272 0.084600298 -198.10941 0 2370000 -198.10941 -198.10941 0.028448516 -0.0015093332 0.019567187 0.067287695 -198.10941 0 2370100 -198.10941 -198.10941 -0.0011932051 0.0039830565 -0.002424978 -0.0051376938 -198.10941 0 2370200 -198.10941 -198.10941 -0.0037598856 0.0022128214 -0.028965173 0.015472695 -198.10941 0 2370258 -198.10941 -198.10941 0.0010870989 0.00089553332 -0.002460569 0.0048263325 -198.10941 0 Loop time of 9.58921 on 1 procs for 586 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.108662162 -198.109410019 -198.109410019 Force two-norm initial, final = 0.394678 3.16843e-05 Force max component initial, final = 0.269516 1.96641e-05 Final line search alpha, max atom move = 1 1.96641e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6141 | 8.6141 | 8.6141 | 0.0 | 89.83 Neigh | 0.5117 | 0.5117 | 0.5117 | 0.0 | 5.34 Comm | 0.1249 | 0.1249 | 0.1249 | 0.0 | 1.30 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.0093844 | 0.0093844 | 0.0093844 | 0.0 | 0.10 Other | | 0.3289 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 129 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 : 2370258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2370258 -198.06943 -198.06943 12.351015 -62.168529 27.901238 71.320337 -198.06943 0 2370300 -198.07022 -198.07022 -0.97828844 0.51372967 -1.5993174 -1.8492776 -198.07022 0 2370400 -198.07027 -198.07027 0.64996295 0.57455508 0.95316008 0.42217371 -198.07027 0 2370500 -198.07028 -198.07028 0.062237435 0.042800934 0.073583665 0.070327705 -198.07028 0 2370600 -198.07028 -198.07028 -0.17049556 -0.36581744 -0.34214296 0.19647372 -198.07028 0 2370700 -198.07028 -198.07028 0.014615018 -0.00057848922 0.19044743 -0.14602388 -198.07028 0 2370800 -198.07028 -198.07028 0.0057282177 0.022169755 0.020787216 -0.025772318 -198.07028 0 2370900 -198.07028 -198.07028 0.0038931495 0.0042475892 0.0042797641 0.0031520951 -198.07028 0 2371000 -198.07028 -198.07028 -0.0056379919 -0.011060671 -0.021688285 0.01583498 -198.07028 0 2371100 -198.07028 -198.07028 0.0025711529 0.0036370773 0.0017417751 0.0023346061 -198.07028 0 2371200 -198.07028 -198.07028 -0.0055541097 -0.0039044467 -0.0028417509 -0.0099161316 -198.07028 0 2371300 -198.07028 -198.07028 0.0014193843 0.0014957016 0.00089391278 0.0018685386 -198.07028 0 2371326 -198.07028 -198.07028 0.00022702028 0.00013924363 0.00030714265 0.00023467457 -198.07028 0 Loop time of 17.1892 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.069433544 -198.070276074 -198.070276074 Force two-norm initial, final = 0.406178 2.13967e-06 Force max component initial, final = 0.290657 1.25162e-06 Final line search alpha, max atom move = 1 1.25162e-06 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.672 | 15.672 | 15.672 | 0.0 | 91.17 Neigh | 0.60652 | 0.60652 | 0.60652 | 0.0 | 3.53 Comm | 0.29453 | 0.29453 | 0.29453 | 0.0 | 1.71 Output | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.00 Modify | 0.0022025 | 0.0022025 | 0.0022025 | 0.0 | 0.01 Other | | 0.6134 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 164 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 : 2371326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2371326 -198.03115 -198.03115 13.151621 -57.53484 25.381107 71.608597 -198.03115 0 2371400 -198.03194 -198.03194 -1.300788 2.4546349 -7.537853 1.1808541 -198.03194 0 2371500 -198.03196 -198.03196 -0.62128837 -0.28450663 0.52471957 -2.104078 -198.03196 0 2371600 -198.03197 -198.03197 -0.24654655 -0.30552197 -0.50876706 0.074649383 -198.03197 0 2371700 -198.03197 -198.03197 -0.059113977 -0.050522019 -0.099455302 -0.02736461 -198.03197 0 2371800 -198.03197 -198.03197 0.026862288 0.036144122 0.036674146 0.0077685961 -198.03197 0 2371900 -198.03197 -198.03197 0.0040092645 0.0097975194 0.0023265502 -9.6276111e-05 -198.03197 0 2372000 -198.03197 -198.03197 0.0047491252 0.0046485086 0.0059610272 0.0036378398 -198.03197 0 2372053 -198.03197 -198.03197 -0.011848414 -0.023022223 -0.001289754 -0.011233265 -198.03197 0 Loop time of 12.008 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.031153118 -198.031967537 -198.031967537 Force two-norm initial, final = 0.392614 0.000105199 Force max component initial, final = 0.291865 9.38756e-05 Final line search alpha, max atom move = 1 9.38756e-05 Iterations, force evaluations = 727 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.611 | 10.611 | 10.611 | 0.0 | 88.36 Neigh | 0.77598 | 0.77598 | 0.77598 | 0.0 | 6.46 Comm | 0.22698 | 0.22698 | 0.22698 | 0.0 | 1.89 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.01 Other | | 0.3927 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 189 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2372053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2372053 -198.07039 -198.07039 -13.296203 3.1372596 29.384342 -72.410211 -198.07039 0 2372100 -198.07102 -198.07102 -6.5490562 -1.4861168 -6.1009736 -12.060078 -198.07102 0 2372200 -198.07117 -198.07117 -0.58277617 -1.551835 -2.2199707 2.0234772 -198.07117 0 2372300 -198.07118 -198.07118 0.19815515 0.21733814 0.23412287 0.14300442 -198.07118 0 2372400 -198.07119 -198.07119 0.14013787 0.098403437 0.11534921 0.20666097 -198.07119 0 2372500 -198.07119 -198.07119 0.01936927 0.029322651 0.027550198 0.0012349618 -198.07119 0 2372600 -198.07119 -198.07119 0.031771854 0.024846926 0.030865466 0.039603171 -198.07119 0 2372700 -198.07119 -198.07119 -0.01841095 -0.017958743 -0.0076990544 -0.029575052 -198.07119 0 2372800 -198.07119 -198.07119 -0.0024492734 -0.011356595 -0.0028231507 0.0068319259 -198.07119 0 2372900 -198.07119 -198.07119 0.00064123377 0.0074785574 -0.0067810772 0.0012262211 -198.07119 0 2373000 -198.07119 -198.07119 6.0777972e-08 4.7018534e-07 1.9334647e-07 -4.811979e-07 -198.07119 0 2373100 -198.07119 -198.07119 1.3312031e-09 6.5706735e-09 -1.0309466e-09 -1.5461177e-09 -198.07119 0 2373116 -198.07119 -198.07119 2.8133328e-11 -1.4421553e-09 1.5595689e-09 -3.3013544e-11 -198.07119 0 Loop time of 17.3397 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 = -198.07038641 -198.071186748 -198.071186748 Force two-norm initial, final = 0.323705 1.86685e-11 Force max component initial, final = 0.295171 6.35536e-12 Final line search alpha, max atom move = 1 6.35536e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.557 | 15.557 | 15.557 | 0.0 | 89.72 Neigh | 0.83361 | 0.83361 | 0.83361 | 0.0 | 4.81 Comm | 0.26879 | 0.26879 | 0.26879 | 0.0 | 1.55 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.0022595 | 0.0022595 | 0.0022595 | 0.0 | 0.01 Other | | 0.677 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 243 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2373116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2373116 -198.03807 -198.03807 11.44449 -52.006331 24.760557 61.579246 -198.03807 0 2373200 -198.03865 -198.03865 -0.78872604 -1.8295236 -0.99322796 0.45657346 -198.03865 0 2373300 -198.03866 -198.03866 0.19808377 -0.45491411 -0.057470092 1.1066355 -198.03866 0 2373400 -198.03866 -198.03866 -0.16783132 -0.30127294 -0.28985365 0.087632629 -198.03866 0 2373500 -198.03866 -198.03866 -0.013893744 -0.010378434 -0.014558524 -0.016744275 -198.03866 0 2373600 -198.03866 -198.03866 0.072755942 0.039511859 0.044373535 0.13438243 -198.03866 0 2373700 -198.03866 -198.03866 -0.016944924 0.0014473127 -0.02319867 -0.029083416 -198.03866 0 2373800 -198.03866 -198.03866 0.0023420387 0.011518237 0.0092517648 -0.013743886 -198.03866 0 2373900 -198.03866 -198.03866 0.00010736554 0.00035286941 0.00026335209 -0.00029412488 -198.03866 0 2374000 -198.03866 -198.03866 1.8389486e-05 1.1914294e-05 1.5844712e-05 2.7409451e-05 -198.03866 0 2374100 -198.03866 -198.03866 3.4643931e-07 -2.8335077e-07 1.1063564e-06 2.1631232e-07 -198.03866 0 2374200 -198.03866 -198.03866 -5.8083461e-11 -1.071931e-09 2.6419026e-10 6.3349032e-10 -198.03866 0 2374225 -198.03866 -198.03866 8.1304476e-10 5.4753767e-09 7.7483696e-10 -3.8110793e-09 -198.03866 0 Loop time of 17.6279 on 1 procs for 1109 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.038067343 -198.038662133 -198.038662133 Force two-norm initial, final = 0.347056 3.01408e-11 Force max component initial, final = 0.250986 2.23254e-11 Final line search alpha, max atom move = 1 2.23254e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.977 | 15.977 | 15.977 | 0.0 | 90.64 Neigh | 0.62132 | 0.62132 | 0.62132 | 0.0 | 3.52 Comm | 0.27672 | 0.27672 | 0.27672 | 0.0 | 1.57 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Modify | 0.0023868 | 0.0023868 | 0.0023868 | 0.0 | 0.01 Other | | 0.7498 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 114 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 : 2374225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2374225 -198.01119 -198.01119 9.8668332 -41.668151 19.140251 52.128399 -198.01119 0 2374300 -198.01158 -198.01158 -0.65738861 -2.3216611 -0.31494492 0.66444021 -198.01158 0 2374400 -198.0116 -198.0116 0.021648095 0.13234799 0.062314935 -0.12971864 -198.0116 0 2374500 -198.0116 -198.0116 0.16885112 0.042868628 0.068283807 0.39540092 -198.0116 0 2374600 -198.0116 -198.0116 0.090125395 0.16354668 0.090894462 0.015935043 -198.0116 0 2374700 -198.0116 -198.0116 -0.0023057852 0.088563841 -0.027378934 -0.068102262 -198.0116 0 2374800 -198.0116 -198.0116 0.033219988 -0.021422569 0.038089509 0.082993023 -198.0116 0 2374900 -198.0116 -198.0116 -0.055775493 -0.060177741 -0.050037659 -0.05711108 -198.0116 0 2375000 -198.0116 -198.0116 3.5134268e-05 0.0017750818 0.0011514489 -0.0028211279 -198.0116 0 2375100 -198.0116 -198.0116 2.8631415e-06 6.7659831e-05 7.1267672e-05 -0.00013033808 -198.0116 0 2375200 -198.0116 -198.0116 -3.9473304e-05 -0.00011757415 -3.1857478e-05 3.1011715e-05 -198.0116 0 2375300 -198.0116 -198.0116 8.8282616e-06 1.4015125e-05 2.6210853e-05 -1.3741193e-05 -198.0116 0 2375400 -198.0116 -198.0116 1.0840161e-06 2.9633306e-06 1.8110315e-06 -1.5223139e-06 -198.0116 0 2375500 -198.0116 -198.0116 2.6090538e-06 -4.4045983e-06 1.074746e-05 1.4843001e-06 -198.0116 0 2375600 -198.0116 -198.0116 4.1786722e-06 8.9929346e-06 8.0023548e-06 -4.4592727e-06 -198.0116 0 2375633 -198.0116 -198.0116 -1.3925269e-09 -1.7026629e-09 -5.5971658e-09 3.1222478e-09 -198.0116 0 Loop time of 22.24 on 1 procs for 1408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.01119276 -198.011599509 -198.011599509 Force two-norm initial, final = 0.285864 3.45183e-09 Force max component initial, final = 0.212491 6.3062e-10 Final line search alpha, max atom move = 0.5 3.1531e-10 Iterations, force evaluations = 1408 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.385 | 20.385 | 20.385 | 0.0 | 91.66 Neigh | 0.52769 | 0.52769 | 0.52769 | 0.0 | 2.37 Comm | 0.40591 | 0.40591 | 0.40591 | 0.0 | 1.83 Output | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.00 Modify | 0.011115 | 0.011115 | 0.011115 | 0.0 | 0.05 Other | | 0.9099 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 130 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 : 2375633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2375633 -197.9915 -197.9915 8.480313 -29.18139 14.72784 39.89449 -197.9915 0 2375700 -197.99172 -197.99172 -0.078225789 -1.1747666 1.9291685 -0.98907919 -197.99172 0 2375800 -197.99173 -197.99173 1.3657837 2.1153849 0.94995196 1.0320143 -197.99173 0 2375900 -197.99173 -197.99173 -0.03925517 -0.61792525 0.61142218 -0.11126244 -197.99173 0 2376000 -197.99173 -197.99173 -0.082081228 0.2326762 -0.18641415 -0.29250573 -197.99173 0 2376100 -197.99173 -197.99173 0.057840223 -0.08463567 0.0023568956 0.25579944 -197.99173 0 2376200 -197.99173 -197.99173 0.0066120652 0.014930872 0.037071015 -0.032165692 -197.99173 0 2376300 -197.99173 -197.99173 -0.0017761262 -0.0058061213 0.020287186 -0.019809443 -197.99173 0 2376339 -197.99173 -197.99173 2.113104e-05 2.4285785e-05 1.9755546e-05 1.9351789e-05 -197.99173 0 Loop time of 11.3269 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.991504094 -197.991733189 -197.991733189 Force two-norm initial, final = 0.212346 9.69883e-07 Force max component initial, final = 0.162637 2.18263e-07 Final line search alpha, max atom move = 0.5 1.09132e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.207 | 10.207 | 10.207 | 0.0 | 90.11 Neigh | 0.4839 | 0.4839 | 0.4839 | 0.0 | 4.27 Comm | 0.22234 | 0.22234 | 0.22234 | 0.0 | 1.96 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.01 Other | | 0.4123 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 2376339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2376339 -197.98018 -197.98018 5.4033113 -16.236449 9.5160317 22.930351 -197.98018 0 2376400 -197.98025 -197.98025 0.78328856 2.2337955 1.8914728 -1.7754026 -197.98025 0 2376500 -197.98026 -197.98026 0.55305297 0.53625381 0.055675509 1.0672296 -197.98026 0 2376600 -197.98026 -197.98026 0.01529801 -0.13052614 -0.023658217 0.20007838 -197.98026 0 2376700 -197.98026 -197.98026 -0.053926314 -0.050464995 -0.038903732 -0.072410214 -197.98026 0 2376800 -197.98026 -197.98026 0.087461947 0.053889372 0.046270222 0.16222625 -197.98026 0 2376900 -197.98026 -197.98026 -0.00088022805 0.0080010812 0.0059611748 -0.01660294 -197.98026 0 2377000 -197.98026 -197.98026 -0.0028258228 -0.00016705771 -0.00070698175 -0.0076034291 -197.98026 0 2377100 -197.98026 -197.98026 -4.6969266e-06 -8.109013e-06 5.8846347e-06 -1.1866402e-05 -197.98026 0 2377200 -197.98026 -197.98026 -2.3404215e-08 -7.1811112e-08 8.8635324e-08 -8.7036857e-08 -197.98026 0 2377300 -197.98026 -197.98026 6.3717534e-09 1.8415318e-08 2.2341822e-08 -2.164188e-08 -197.98026 0 2377400 -197.98026 -197.98026 1.2995639e-08 2.7506176e-08 2.6061344e-09 8.8746078e-09 -197.98026 0 2377405 -197.98026 -197.98026 -7.8463005e-10 8.0889604e-09 -1.5083435e-08 4.6405842e-09 -197.98026 0 Loop time of 16.5221 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.980182053 -197.980260195 -197.980260195 Force two-norm initial, final = 0.122198 7.35248e-11 Force max component initial, final = 0.0934877 6.14954e-11 Final line search alpha, max atom move = 1 6.14954e-11 Iterations, force evaluations = 1066 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.359 | 15.359 | 15.359 | 0.0 | 92.96 Neigh | 0.24843 | 0.24843 | 0.24843 | 0.0 | 1.50 Comm | 0.2714 | 0.2714 | 0.2714 | 0.0 | 1.64 Output | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.00 Modify | 0.0021994 | 0.0021994 | 0.0021994 | 0.0 | 0.01 Other | | 0.6407 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 2377405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2377405 -197.97795 -197.97795 0.73491695 -3.6210332 1.6793527 4.1464314 -197.97795 0 2377500 -197.97796 -197.97796 0.53205307 0.55239666 0.46548736 0.57827518 -197.97796 0 2377600 -197.97796 -197.97796 0.13717617 0.063714114 0.089513688 0.25830072 -197.97796 0 2377700 -197.97796 -197.97796 0.15021309 0.080712011 0.095705213 0.27422206 -197.97796 0 2377800 -197.97796 -197.97796 0.1184458 0.17720285 0.032665747 0.1454688 -197.97796 0 2377900 -197.97796 -197.97796 -0.011857944 -0.0038620091 0.0046320923 -0.036343915 -197.97796 0 2378000 -197.97796 -197.97796 -0.0060719243 -0.013786691 0.036047729 -0.04047681 -197.97796 0 2378100 -197.97796 -197.97796 -0.011830704 -0.0098828333 -0.015451893 -0.010157385 -197.97796 0 2378200 -197.97796 -197.97796 3.0674344e-05 2.9012569e-05 3.1535221e-05 3.1475242e-05 -197.97796 0 2378206 -197.97796 -197.97796 6.9767078e-07 5.249491e-07 1.4043398e-06 1.6372348e-07 -197.97796 0 Loop time of 12.265 on 1 procs for 801 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.977950956 -197.977958068 -197.977958068 Force two-norm initial, final = 0.0240559 4.76043e-08 Force max component initial, final = 0.016906 1.10028e-08 Final line search alpha, max atom move = 0.5 5.50138e-09 Iterations, force evaluations = 801 1601 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.484 | 11.484 | 11.484 | 0.0 | 93.63 Neigh | 0.053853 | 0.053853 | 0.053853 | 0.0 | 0.44 Comm | 0.16218 | 0.16218 | 0.16218 | 0.0 | 1.32 Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 Modify | 0.0016546 | 0.0016546 | 0.0016546 | 0.0 | 0.01 Other | | 0.5629 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 2378206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2378206 -197.98494 -197.98494 -2.9493572 9.1842987 -5.1211734 -12.911197 -197.98494 0 2378300 -197.98497 -197.98497 -0.58587947 -0.79556387 -0.56313366 -0.39894087 -197.98497 0 2378400 -197.98497 -197.98497 -0.24701901 -0.37573347 -0.3822286 0.016905026 -197.98497 0 2378500 -197.98497 -197.98497 -0.12207641 -0.24440376 -0.22935331 0.10752784 -197.98497 0 2378600 -197.98497 -197.98497 0.056329231 0.11070092 0.06383823 -0.0055514589 -197.98497 0 2378700 -197.98497 -197.98497 -0.037040967 0.0061927226 -0.034545414 -0.08277021 -197.98497 0 2378800 -197.98497 -197.98497 -0.0036033056 -0.0029186078 -0.00074463497 -0.0071466741 -197.98497 0 2378900 -197.98497 -197.98497 -0.0035050424 -0.0055271633 -0.0043496725 -0.00063829142 -197.98497 0 2379000 -197.98497 -197.98497 -6.1989681e-05 4.8251247e-05 1.7894062e-05 -0.00025211435 -197.98497 0 2379100 -197.98497 -197.98497 -1.2104487e-05 -9.7212867e-06 -3.8340451e-05 1.1748278e-05 -197.98497 0 2379200 -197.98497 -197.98497 -4.5404216e-08 1.9894952e-08 -1.6621704e-07 1.0109444e-08 -197.98497 0 2379204 -197.98497 -197.98497 -3.5741018e-07 -5.3994347e-08 -8.7277769e-07 -1.4545849e-07 -197.98497 0 Loop time of 15.3951 on 1 procs for 998 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.984942865 -197.984971248 -197.984971248 Force two-norm initial, final = 0.068712 3.62954e-09 Force max component initial, final = 0.0526424 3.55855e-09 Final line search alpha, max atom move = 1 3.55855e-09 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.437 | 14.437 | 14.437 | 0.0 | 93.78 Neigh | 0.13461 | 0.13461 | 0.13461 | 0.0 | 0.87 Comm | 0.17407 | 0.17407 | 0.17407 | 0.0 | 1.13 Output | 0.0086393 | 0.0086393 | 0.0086393 | 0.0 | 0.06 Modify | 0.0021281 | 0.0021281 | 0.0021281 | 0.0 | 0.01 Other | | 0.6382 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 2379204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2379204 -198.00071 -198.00071 -8.4356292 21.598199 -13.125117 -33.779969 -198.00071 0 2379300 -198.00085 -198.00085 0.21596681 -0.13507611 1.0537332 -0.27075668 -198.00085 0 2379400 -198.00086 -198.00086 0.40132931 -0.52976624 0.044007828 1.6897463 -198.00086 0 2379500 -198.00086 -198.00086 0.070843676 0.46745683 0.23618963 -0.49111543 -198.00086 0 2379600 -198.00086 -198.00086 0.038254836 0.094254449 0.034703789 -0.01419373 -198.00086 0 2379700 -198.00086 -198.00086 -0.012815952 -0.040525986 -0.020599815 0.022677943 -198.00086 0 2379800 -198.00086 -198.00086 -0.006715005 -0.047658295 -0.055277873 0.082791153 -198.00086 0 2379900 -198.00086 -198.00086 0.0051507382 -0.0053317904 0.0064351201 0.014348885 -198.00086 0 2380000 -198.00086 -198.00086 0.0039623327 0.0011617174 0.0071601094 0.0035651712 -198.00086 0 2380100 -198.00086 -198.00086 0.00060609675 0.0024059555 -0.00038380582 -0.00020385938 -198.00086 0 2380200 -198.00086 -198.00086 0.000316242 0.00057644175 -0.00018156994 0.00055385421 -198.00086 0 2380300 -198.00086 -198.00086 5.2043015e-06 0.00045695429 -0.00032533908 -0.00011600231 -198.00086 0 2380400 -198.00086 -198.00086 -3.8276915e-08 -1.3467422e-07 -2.4737321e-08 4.4580795e-08 -198.00086 0 2380500 -198.00086 -198.00086 6.3388356e-09 7.6374501e-09 1.3346318e-08 -1.9672616e-09 -198.00086 0 2380577 -198.00086 -198.00086 4.8980297e-10 -3.6034575e-12 5.9080533e-10 8.8220702e-10 -198.00086 0 Loop time of 21.5631 on 1 procs for 1373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.000709957 -198.000859474 -198.000859474 Force two-norm initial, final = 0.173574 4.51054e-12 Force max component initial, final = 0.137726 3.59704e-12 Final line search alpha, max atom move = 1 3.59704e-12 Iterations, force evaluations = 1373 2745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.938 | 19.938 | 19.938 | 0.0 | 92.46 Neigh | 0.48973 | 0.48973 | 0.48973 | 0.0 | 2.27 Comm | 0.29556 | 0.29556 | 0.29556 | 0.0 | 1.37 Output | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.00 Modify | 0.011016 | 0.011016 | 0.011016 | 0.0 | 0.05 Other | | 0.828 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 109 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2380577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2380577 -198.02435 -198.02435 -8.4641147 35.207765 -17.289029 -43.311079 -198.02435 0 2380600 -198.02459 -198.02459 -1.1360456 -3.7745868 1.2669084 -0.90045839 -198.02459 0 2380700 -198.02463 -198.02463 1.7785915 2.0368726 1.9232093 1.3756928 -198.02463 0 2380800 -198.02464 -198.02464 0.23559179 0.064785933 0.10653957 0.53544988 -198.02464 0 2380900 -198.02465 -198.02465 -0.10226345 -0.19909612 -0.010739025 -0.096955195 -198.02465 0 2381000 -198.02465 -198.02465 -0.0084463919 -0.0052880944 -0.0043689142 -0.015682167 -198.02465 0 2381100 -198.02465 -198.02465 0.10850948 0.11828318 0.12483893 0.082406348 -198.02465 0 2381200 -198.02465 -198.02465 -0.00021903088 -0.0014779814 0.00026380182 0.00055708695 -198.02465 0 2381300 -198.02465 -198.02465 -3.2702689e-07 -5.7382093e-05 3.6098176e-05 2.0302837e-05 -198.02465 0 2381304 -198.02465 -198.02465 3.5183751e-07 2.5524739e-05 -1.8559685e-05 -5.9095415e-06 -198.02465 0 Loop time of 12.0263 on 1 procs for 727 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.024348153 -198.024645467 -198.024645467 Force two-norm initial, final = 0.240646 2.84958e-07 Force max component initial, final = 0.176572 1.04032e-07 Final line search alpha, max atom move = 1 1.04032e-07 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.701 | 10.701 | 10.701 | 0.0 | 88.98 Neigh | 0.56067 | 0.56067 | 0.56067 | 0.0 | 4.66 Comm | 0.23832 | 0.23832 | 0.23832 | 0.0 | 1.98 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.01786 | 0.01786 | 0.01786 | 0.0 | 0.15 Other | | 0.5077 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 176 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 : 2381304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2381304 -198.05437 -198.05437 -11.263078 45.569402 -21.396086 -57.962551 -198.05437 0 2381400 -198.05484 -198.05484 1.2877598 4.2223681 3.2028526 -3.5619412 -198.05484 0 2381500 -198.05486 -198.05486 -1.1990683 -1.2838764 -1.202637 -1.1106917 -198.05486 0 2381600 -198.05487 -198.05487 0.18124867 0.11374461 0.20461667 0.22538472 -198.05487 0 2381700 -198.05487 -198.05487 -0.1269839 -0.25116891 -0.18949714 0.059714346 -198.05487 0 2381800 -198.05487 -198.05487 0.00724465 0.0082376768 0.0088501381 0.0046461351 -198.05487 0 2381900 -198.05487 -198.05487 0.013145727 0.0067598973 0.0026530702 0.030024213 -198.05487 0 2382000 -198.05487 -198.05487 -0.0062811625 -0.0056457286 -0.0035467335 -0.0096510253 -198.05487 0 2382100 -198.05487 -198.05487 -0.0014179984 -0.0023966263 -0.00054057414 -0.0013167949 -198.05487 0 2382200 -198.05487 -198.05487 -9.7238268e-05 -3.2383033e-05 -0.00014862739 -0.00011070438 -198.05487 0 2382300 -198.05487 -198.05487 -4.3103426e-07 6.6850795e-07 -1.0334711e-06 -9.2813966e-07 -198.05487 0 2382400 -198.05487 -198.05487 -2.7376459e-09 -2.7839107e-09 -2.611569e-09 -2.8174579e-09 -198.05487 0 2382500 -198.05487 -198.05487 -3.811094e-10 -7.3707134e-10 -9.0755329e-10 5.0129642e-10 -198.05487 0 2382600 -198.05487 -198.05487 2.3173077e-10 1.0787946e-09 2.7472182e-10 -6.5832414e-10 -198.05487 0 2382700 -198.05487 -198.05487 -3.4976097e-10 -4.5706237e-10 8.0109795e-10 -1.3933185e-09 -198.05487 0 2382728 -198.05487 -198.05487 5.6105497e-11 -2.243458e-10 1.4799891e-10 2.4466338e-10 -198.05487 0 Loop time of 23.0057 on 1 procs for 1424 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.054371187 -198.054868896 -198.054868896 Force two-norm initial, final = 0.315932 1.81724e-12 Force max component initial, final = 0.236284 9.97473e-13 Final line search alpha, max atom move = 1 9.97473e-13 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.477 | 20.477 | 20.477 | 0.0 | 89.01 Neigh | 1.0512 | 1.0512 | 1.0512 | 0.0 | 4.57 Comm | 0.53085 | 0.53085 | 0.53085 | 0.0 | 2.31 Output | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.00 Modify | 0.0030692 | 0.0030692 | 0.0030692 | 0.0 | 0.01 Other | | 0.9433 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 258 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2382728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2382728 -198.0888 -198.0888 -11.591125 53.360964 -26.037149 -62.097191 -198.0888 0 2382800 -198.0894 -198.0894 1.2715186 2.1164969 1.7761546 -0.078095604 -198.0894 0 2382900 -198.08943 -198.08943 0.5032873 0.67303923 1.620381 -0.78355834 -198.08943 0 2383000 -198.08943 -198.08943 0.031940004 0.30233429 0.40072607 -0.60724035 -198.08943 0 2383100 -198.08943 -198.08943 0.0037524291 0.0078255259 -0.0042024013 0.0076341625 -198.08943 0 2383200 -198.08943 -198.08943 0.0054894442 0.0036215799 0.0033474867 0.0094992659 -198.08943 0 2383300 -198.08943 -198.08943 0.00012107813 0.00029357358 0.0011663843 -0.0010967235 -198.08943 0 2383400 -198.08943 -198.08943 0.00073767797 0.0010888617 0.00056558322 0.00055858898 -198.08943 0 2383434 -198.08943 -198.08943 0.00053532209 0.00056560855 0.00053552108 0.00050483664 -198.08943 0 Loop time of 11.6439 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 = -198.088799341 -198.089434773 -198.089434773 Force two-norm initial, final = 0.353626 3.78662e-06 Force max component initial, final = 0.253111 2.30451e-06 Final line search alpha, max atom move = 1 2.30451e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.062 | 10.062 | 10.062 | 0.0 | 86.41 Neigh | 0.808 | 0.808 | 0.808 | 0.0 | 6.94 Comm | 0.28578 | 0.28578 | 0.28578 | 0.0 | 2.45 Output | 0.00032973 | 0.00032973 | 0.00032973 | 0.0 | 0.00 Modify | 0.009644 | 0.009644 | 0.009644 | 0.0 | 0.08 Other | | 0.4781 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 184 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 : 2383434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2383434 -198.12484 -198.12484 -12.229255 58.0324 -30.158083 -64.562082 -198.12484 0 2383500 -198.12551 -198.12551 -1.323995 -3.4583322 -1.0701368 0.55648385 -198.12551 0 2383600 -198.12553 -198.12553 1.2556441 2.6859377 1.1932366 -0.11224194 -198.12553 0 2383700 -198.12554 -198.12554 0.11254957 0.50209892 0.2029753 -0.36742551 -198.12554 0 2383800 -198.12554 -198.12554 -0.0095755701 -0.0051161895 0.024614406 -0.048224926 -198.12554 0 2383900 -198.12554 -198.12554 -0.0041113687 0.019632292 -0.0037171073 -0.028249291 -198.12554 0 2384000 -198.12554 -198.12554 0.010298479 0.023907657 -0.0022568244 0.0092446046 -198.12554 0 2384100 -198.12554 -198.12554 -0.017218962 -0.025772602 -0.014935917 -0.010948366 -198.12554 0 2384200 -198.12554 -198.12554 -0.0037173526 -0.023147791 0.015743774 -0.0037480408 -198.12554 0 2384300 -198.12554 -198.12554 0.0025883918 -0.012664724 -0.01086219 0.031292089 -198.12554 0 2384400 -198.12554 -198.12554 -0.00061194841 0.0017290426 -0.00074320735 -0.0028216805 -198.12554 0 2384500 -198.12554 -198.12554 -0.00077018319 -0.0017066827 0.00088086867 -0.0014847355 -198.12554 0 2384600 -198.12554 -198.12554 -3.7878943e-05 -2.5793806e-05 -3.8562738e-05 -4.9280285e-05 -198.12554 0 2384700 -198.12554 -198.12554 -3.8096787e-09 -7.5465138e-09 3.4273701e-09 -7.3098926e-09 -198.12554 0 2384771 -198.12554 -198.12554 5.18154e-10 3.4234979e-10 7.7826218e-10 4.3385003e-10 -198.12554 0 Loop time of 21.4959 on 1 procs for 1337 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.124837113 -198.125544583 -198.125544583 Force two-norm initial, final = 0.378053 5.45819e-12 Force max component initial, final = 0.263128 3.17217e-12 Final line search alpha, max atom move = 1 3.17217e-12 Iterations, force evaluations = 1337 2674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.415 | 19.415 | 19.415 | 0.0 | 90.32 Neigh | 0.85152 | 0.85152 | 0.85152 | 0.0 | 3.96 Comm | 0.37356 | 0.37356 | 0.37356 | 0.0 | 1.74 Output | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.00 Modify | 0.002799 | 0.002799 | 0.002799 | 0.0 | 0.01 Other | | 0.852 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 224 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2384771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2384771 -198.1592 -198.1592 -10.526213 59.467345 -32.715335 -58.330648 -198.1592 0 2384800 -198.15978 -198.15978 1.5575282 8.3954237 0.14313134 -3.8659705 -198.15978 0 2384900 -198.15984 -198.15984 -1.1446407 0.309792 -1.931688 -1.812026 -198.15984 0 2385000 -198.15985 -198.15985 -0.28866761 -0.38198732 -0.13666537 -0.34735014 -198.15985 0 2385100 -198.15985 -198.15985 0.02238379 -0.020947674 -0.052608197 0.14070724 -198.15985 0 2385200 -198.15985 -198.15985 0.054199351 -0.14252389 0.022760527 0.28236141 -198.15985 0 2385300 -198.15985 -198.15985 0.007179147 0.0064225812 0.010208188 0.0049066719 -198.15985 0 2385400 -198.15985 -198.15985 -0.0052734193 -0.0053773093 -0.005990842 -0.0044521065 -198.15985 0 2385500 -198.15985 -198.15985 0.0055026012 0.01835637 -0.0089687143 0.0071201475 -198.15985 0 2385600 -198.15985 -198.15985 0.0016650004 0.0026431289 0.0001326835 0.0022191887 -198.15985 0 2385700 -198.15985 -198.15985 -0.00063247642 -0.0015287747 0.0003568793 -0.00072553387 -198.15985 0 2385800 -198.15985 -198.15985 -0.00025103017 -0.00036690526 4.1147439e-05 -0.00042733268 -198.15985 0 2385843 -198.15985 -198.15985 -1.0491978e-07 2.1756615e-06 -7.5543996e-07 -1.7349809e-06 -198.15985 0 Loop time of 17.2222 on 1 procs for 1072 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.159201365 -198.159854086 -198.159854086 Force two-norm initial, final = 0.367954 6.34974e-07 Force max component initial, final = 0.242337 1.38298e-07 Final line search alpha, max atom move = 0.5 6.91488e-08 Iterations, force evaluations = 1072 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.567 | 15.567 | 15.567 | 0.0 | 90.39 Neigh | 0.74538 | 0.74538 | 0.74538 | 0.0 | 4.33 Comm | 0.25931 | 0.25931 | 0.25931 | 0.0 | 1.51 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.00 Modify | 0.0022211 | 0.0022211 | 0.0022211 | 0.0 | 0.01 Other | | 0.6481 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 176 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 : 2385843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2385843 -198.1882 -198.1882 -9.2213637 57.829295 -34.419338 -51.074049 -198.1882 0 2385900 -198.18866 -198.18866 -0.61308565 -0.69344515 -0.69318045 -0.45263133 -198.18866 0 2386000 -198.18869 -198.18869 0.19586369 -0.11069932 0.16910468 0.52918572 -198.18869 0 2386100 -198.18869 -198.18869 0.4971795 0.21116104 0.19455409 1.0858234 -198.18869 0 2386200 -198.18869 -198.18869 0.01716978 0.23445056 -0.15575726 -0.027183963 -198.18869 0 2386300 -198.18869 -198.18869 -0.18289245 -0.24811665 -0.25885371 -0.041706976 -198.18869 0 2386400 -198.18869 -198.18869 0.035622591 0.10508255 0.10412162 -0.10233639 -198.18869 0 2386500 -198.18869 -198.18869 -0.037550598 -0.022824958 -0.0084067224 -0.081420112 -198.18869 0 2386600 -198.18869 -198.18869 -0.015048328 -0.02732644 -0.017843989 2.5444621e-05 -198.18869 0 2386700 -198.18869 -198.18869 -0.0103941 -0.002519581 -0.0045651092 -0.024097609 -198.18869 0 2386800 -198.18869 -198.18869 -0.0059420742 -0.00017568466 -0.00076987357 -0.016880664 -198.18869 0 2386862 -198.18869 -198.18869 0.0034970587 -0.0014787078 -0.00060835865 0.012578242 -198.18869 0 Loop time of 16.1471 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18819953 -198.188688152 -198.188688152 Force two-norm initial, final = 0.346715 5.23163e-05 Force max component initial, final = 0.235637 5.12588e-05 Final line search alpha, max atom move = 1 5.12588e-05 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.967 | 14.967 | 14.967 | 0.0 | 92.69 Neigh | 0.40801 | 0.40801 | 0.40801 | 0.0 | 2.53 Comm | 0.19522 | 0.19522 | 0.19522 | 0.0 | 1.21 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.00 Modify | 0.0020952 | 0.0020952 | 0.0020952 | 0.0 | 0.01 Other | | 0.5742 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 2386862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2386862 -198.20793 -198.20793 -6.6867699 50.256415 -34.842133 -35.474591 -198.20793 0 2386900 -198.20817 -198.20817 -1.5040545 1.0442064 2.1799067 -7.7362765 -198.20817 0 2387000 -198.20819 -198.20819 0.72193301 0.97647647 0.76281676 0.4265058 -198.20819 0 2387100 -198.20819 -198.20819 0.24036976 0.41243699 0.4275379 -0.11886562 -198.20819 0 2387200 -198.20819 -198.20819 0.18469121 0.30834313 0.30110846 -0.055377956 -198.20819 0 2387300 -198.20819 -198.20819 0.030852597 0.30959684 -0.32151024 0.10447119 -198.20819 0 2387400 -198.20819 -198.20819 0.098412357 0.056454246 0.054092314 0.18469051 -198.20819 0 2387500 -198.20819 -198.20819 0.11616564 0.065417704 0.076770321 0.20630889 -198.20819 0 2387600 -198.20819 -198.20819 -0.029611516 -0.029594093 -0.027316913 -0.031923542 -198.20819 0 2387700 -198.20819 -198.20819 0.0027769903 0.0059979502 0.0038357918 -0.001502771 -198.20819 0 2387800 -198.20819 -198.20819 0.00024248442 0.0052765524 0.00091408186 -0.005463181 -198.20819 0 2387900 -198.20819 -198.20819 -7.6771351e-05 -0.00019829576 -0.00010848832 7.6470024e-05 -198.20819 0 2387935 -198.20819 -198.20819 2.4382356e-06 1.3574426e-05 -7.060577e-06 8.0085734e-07 -198.20819 0 Loop time of 16.8411 on 1 procs for 1073 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.207928975 -198.208189991 -198.208189991 Force two-norm initial, final = 0.289461 5.34398e-07 Force max component initial, final = 0.204763 1.11068e-07 Final line search alpha, max atom move = 0.5 5.5534e-08 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.471 | 15.471 | 15.471 | 0.0 | 91.87 Neigh | 0.43099 | 0.43099 | 0.43099 | 0.0 | 2.56 Comm | 0.25998 | 0.25998 | 0.25998 | 0.0 | 1.54 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0022657 | 0.0022657 | 0.0022657 | 0.0 | 0.01 Other | | 0.6763 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 2387935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2387935 -198.21489 -198.21489 -1.2982952 40.390396 -32.862007 -11.423275 -198.21489 0 2388000 -198.21496 -198.21496 1.2961496 1.1245839 0.81593349 1.9479313 -198.21496 0 2388100 -198.21496 -198.21496 0.11819603 0.24855581 0.22296724 -0.11693494 -198.21496 0 2388200 -198.21496 -198.21496 -0.20248365 -0.39417105 -0.32011957 0.10683966 -198.21496 0 2388300 -198.21496 -198.21496 0.12246111 0.16580838 0.057816769 0.14375819 -198.21496 0 2388400 -198.21496 -198.21496 0.049091858 0.071289186 -0.20027635 0.27626274 -198.21496 0 2388500 -198.21496 -198.21496 0.10861316 0.0056615415 0.20273335 0.11744458 -198.21496 0 2388600 -198.21496 -198.21496 -0.36088538 -0.53175307 -0.41849168 -0.13241141 -198.21496 0 2388700 -198.21496 -198.21496 -0.14486279 -0.19038511 -0.21807153 -0.026131739 -198.21496 0 2388800 -198.21496 -198.21496 0.028805953 0.031175758 -0.0059126448 0.061154744 -198.21496 0 2388900 -198.21496 -198.21496 -0.051274373 -0.060669852 0.026088752 -0.11924202 -198.21496 0 2389000 -198.21496 -198.21496 -0.0024508213 0.0036833392 -0.00478157 -0.006254233 -198.21496 0 2389100 -198.21496 -198.21496 0.002818204 -0.0011343907 0.0069036819 0.0026853209 -198.21496 0 2389200 -198.21496 -198.21496 0.0014109834 0.0022341732 -0.0036204102 0.0056191871 -198.21496 0 2389300 -198.21496 -198.21496 0.0027849365 0.0041952613 0.0020389251 0.002120623 -198.21496 0 2389400 -198.21496 -198.21496 0.00027150753 0.0019261087 -0.0014121266 0.00030054042 -198.21496 0 2389500 -198.21496 -198.21496 -1.0288543e-06 2.5856476e-06 -3.9664741e-06 -1.7057364e-06 -198.21496 0 2389600 -198.21496 -198.21496 9.7604291e-07 7.6654883e-07 1.0146269e-06 1.1469531e-06 -198.21496 0 2389700 -198.21496 -198.21496 3.2412784e-09 9.897751e-09 -7.921174e-10 6.1820165e-10 -198.21496 0 2389798 -198.21496 -198.21496 -1.2978652e-09 -1.9548889e-09 -2.7722412e-09 8.3353457e-10 -198.21496 0 Loop time of 28.5475 on 1 procs for 1863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.214891393 -198.214961799 -198.214961799 Force two-norm initial, final = 0.217489 2.33845e-11 Force max component initial, final = 0.164557 1.12982e-11 Final line search alpha, max atom move = 1 1.12982e-11 Iterations, force evaluations = 1863 3724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.739 | 26.739 | 26.739 | 0.0 | 93.67 Neigh | 0.14831 | 0.14831 | 0.14831 | 0.0 | 0.52 Comm | 0.35822 | 0.35822 | 0.35822 | 0.0 | 1.25 Output | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.00 Modify | 0.012057 | 0.012057 | 0.012057 | 0.0 | 0.04 Other | | 1.289 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 2389798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2389798 -198.20667 -198.20667 2.8041115 25.486834 -30.200179 13.125679 -198.20667 0 2389800 -198.20669 -198.20669 1.5160228 0.73987279 3.4215602 0.38663525 -198.20669 0 2389900 -198.20672 -198.20672 -0.7718216 -0.8326214 -0.95421885 -0.52862457 -198.20672 0 2390000 -198.20672 -198.20672 0.14542554 0.17296562 0.23349452 0.02981649 -198.20672 0 2390100 -198.20672 -198.20672 0.068324692 0.16003295 0.13920136 -0.094260237 -198.20672 0 2390200 -198.20672 -198.20672 -0.15655057 -0.23566021 -0.074400352 -0.15959115 -198.20672 0 2390300 -198.20672 -198.20672 -0.0067665056 -0.0057153988 -0.010383595 -0.0042005226 -198.20672 0 2390400 -198.20672 -198.20672 -0.00028892562 0.005359673 -0.0061591799 -6.7269937e-05 -198.20672 0 2390500 -198.20672 -198.20672 -0.0044282605 -0.0054691019 -0.0078983334 8.2653615e-05 -198.20672 0 2390600 -198.20672 -198.20672 1.3448678e-06 4.2604473e-05 -2.2161728e-05 -1.6408141e-05 -198.20672 0 2390700 -198.20672 -198.20672 2.2047461e-05 0.00021447527 -8.6361351e-05 -6.1971534e-05 -198.20672 0 2390730 -198.20672 -198.20672 0.00015442764 0.00011863231 0.00020534651 0.00013930411 -198.20672 0 Loop time of 14.2972 on 1 procs for 932 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.206666143 -198.206724506 -198.206724506 Force two-norm initial, final = 0.170171 1.13682e-06 Force max component initial, final = 0.123049 8.36849e-07 Final line search alpha, max atom move = 1 8.36849e-07 Iterations, force evaluations = 932 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.219 | 13.219 | 13.219 | 0.0 | 92.46 Neigh | 0.11998 | 0.11998 | 0.11998 | 0.0 | 0.84 Comm | 0.23442 | 0.23442 | 0.23442 | 0.0 | 1.64 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.010132 | 0.010132 | 0.010132 | 0.0 | 0.07 Other | | 0.7136 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 2390730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2390730 -198.18236 -198.18236 9.0321492 9.3814042 -26.410606 44.125649 -198.18236 0 2390800 -198.18266 -198.18266 0.14301279 -2.4920698 1.0322879 1.8888204 -198.18266 0 2390900 -198.18268 -198.18268 -1.9870772 -3.2812841 0.41418954 -3.094137 -198.18268 0 2391000 -198.18268 -198.18268 0.51448711 0.64110084 0.90396551 -0.0016050159 -198.18268 0 2391100 -198.18268 -198.18268 0.27613106 0.52793093 0.35097381 -0.050511558 -198.18268 0 2391200 -198.18268 -198.18268 0.079098155 0.1754957 0.14531019 -0.083511424 -198.18268 0 2391300 -198.18268 -198.18268 0.076380399 0.071461658 0.073418985 0.084260553 -198.18268 0 2391400 -198.18268 -198.18268 0.090974526 0.10969933 -0.019708987 0.18293323 -198.18268 0 2391500 -198.18268 -198.18268 5.5518767e-05 -0.0014499963 0.001917276 -0.00030072342 -198.18268 0 2391600 -198.18268 -198.18268 1.4365584e-06 -3.6215396e-05 3.4133598e-05 6.3914723e-06 -198.18268 0 2391700 -198.18268 -198.18268 4.6525748e-09 -3.1098442e-08 -3.0601256e-08 7.5657423e-08 -198.18268 0 2391800 -198.18268 -198.18268 -2.6192368e-09 2.4462686e-09 -5.6647932e-10 -9.7374998e-09 -198.18268 0 2391900 -198.18268 -198.18268 2.1156059e-08 3.534137e-08 5.6633821e-09 2.2463424e-08 -198.18268 0 2392000 -198.18268 -198.18268 -2.5777917e-10 8.2215803e-10 -8.3736157e-10 -7.5813396e-10 -198.18268 0 2392002 -198.18268 -198.18268 -2.2629162e-10 -1.0086996e-09 -8.5982756e-11 4.1580749e-10 -198.18268 0 Loop time of 20.0747 on 1 procs for 1272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.182362279 -198.182683048 -198.182683048 Force two-norm initial, final = 0.215939 6.45083e-12 Force max component initial, final = 0.179792 4.11015e-12 Final line search alpha, max atom move = 1 4.11015e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.399 | 18.399 | 18.399 | 0.0 | 91.65 Neigh | 0.62135 | 0.62135 | 0.62135 | 0.0 | 3.10 Comm | 0.29102 | 0.29102 | 0.29102 | 0.0 | 1.45 Output | 0.00057411 | 0.00057411 | 0.00057411 | 0.0 | 0.00 Modify | 0.0026853 | 0.0026853 | 0.0026853 | 0.0 | 0.01 Other | | 0.7598 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 145 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 : 2392002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2392002 -198.14295 -198.14295 13.068668 -9.2921568 -22.088853 70.587012 -198.14295 0 2392100 -198.14371 -198.14371 -1.1838508 -3.466204 1.8641872 -1.9495357 -198.14371 0 2392200 -198.14374 -198.14374 -0.17594075 0.86653628 -1.4914471 0.097088615 -198.14374 0 2392300 -198.14374 -198.14374 -0.037651375 0.20451164 0.070629459 -0.38809522 -198.14374 0 2392400 -198.14374 -198.14374 0.18592544 0.19905154 0.23242359 0.12630121 -198.14374 0 2392500 -198.14374 -198.14374 0.14726082 0.2680043 0.25383526 -0.080057104 -198.14374 0 2392600 -198.14374 -198.14374 0.11131721 0.15460165 -0.01227778 0.19162775 -198.14374 0 2392700 -198.14374 -198.14374 0.029529927 0.0064580646 0.020085383 0.062046333 -198.14374 0 2392800 -198.14374 -198.14374 0.10152957 0.11579642 0.094247537 0.094544761 -198.14374 0 2392900 -198.14374 -198.14374 6.0281381e-05 -3.368847e-06 5.2819424e-05 0.00013139357 -198.14374 0 2392961 -198.14374 -198.14374 7.4570637e-07 -1.0059945e-05 1.5336023e-05 -3.0389589e-06 -198.14374 0 Loop time of 15.3681 on 1 procs for 959 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.142945626 -198.143742715 -198.143742715 Force two-norm initial, final = 0.30913 3.55793e-07 Force max component initial, final = 0.287633 8.42079e-08 Final line search alpha, max atom move = 0.5 4.21039e-08 Iterations, force evaluations = 959 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.764 | 13.764 | 13.764 | 0.0 | 89.56 Neigh | 0.76113 | 0.76113 | 0.76113 | 0.0 | 4.95 Comm | 0.2266 | 0.2266 | 0.2266 | 0.0 | 1.47 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.00 Modify | 0.010185 | 0.010185 | 0.010185 | 0.0 | 0.07 Other | | 0.6061 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 182 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2392961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2392961 -198.09107 -198.09107 17.625219 -24.455955 -17.021191 94.352802 -198.09107 0 2393000 -198.09221 -198.09221 6.1773087 14.516971 8.9954304 -4.9804753 -198.09221 0 2393100 -198.09242 -198.09242 -4.9895096 -3.6088096 -5.0519002 -6.3078189 -198.09242 0 2393200 -198.09246 -198.09246 -0.19077892 -0.77801123 0.29936574 -0.093691272 -198.09246 0 2393300 -198.09247 -198.09247 -0.47474137 -0.81695189 -0.67480713 0.067534916 -198.09247 0 2393400 -198.09247 -198.09247 -0.022351407 -0.015493579 -0.050713892 -0.00084674893 -198.09247 0 2393500 -198.09247 -198.09247 0.12437782 0.06897899 0.1616084 0.14254609 -198.09247 0 2393600 -198.09247 -198.09247 -0.1000147 -0.13180473 -0.21833721 0.05009782 -198.09247 0 2393700 -198.09247 -198.09247 -0.00025266301 -0.040160124 0.035494257 0.0039078784 -198.09247 0 2393800 -198.09247 -198.09247 0.0023904011 0.002978571 0.0041505288 4.2103576e-05 -198.09247 0 2393900 -198.09247 -198.09247 0.00096163591 0.00055675944 0.0013792775 0.00094887084 -198.09247 0 2393989 -198.09247 -198.09247 -0.0020347066 -0.0031809844 -0.0030904772 0.00016734198 -198.09247 0 Loop time of 16.9257 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.091069237 -198.092468869 -198.092468869 Force two-norm initial, final = 0.410393 2.15429e-05 Force max component initial, final = 0.384522 1.29681e-05 Final line search alpha, max atom move = 1 1.29681e-05 Iterations, force evaluations = 1028 2055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.912 | 14.912 | 14.912 | 0.0 | 88.10 Neigh | 0.98994 | 0.98994 | 0.98994 | 0.0 | 5.85 Comm | 0.29258 | 0.29258 | 0.29258 | 0.0 | 1.73 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.0021076 | 0.0021076 | 0.0021076 | 0.0 | 0.01 Other | | 0.7288 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 259 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2393989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2393989 -198.03051 -198.03051 22.311567 -36.558401 -11.468825 114.96193 -198.03051 0 2394000 -198.03187 -198.03187 -32.695323 -34.540023 -74.838856 11.292911 -198.03187 0 2394100 -198.03242 -198.03242 -2.4763743 -8.8350996 0.92791032 0.47806643 -198.03242 0 2394200 -198.03244 -198.03244 -0.10155823 0.094590945 -0.39063232 -0.0086333111 -198.03244 0 2394300 -198.03245 -198.03245 -0.5767194 -0.51743435 -0.83739886 -0.37532498 -198.03245 0 2394400 -198.03245 -198.03245 -0.099249584 -0.14877394 -0.11830602 -0.030668793 -198.03245 0 2394500 -198.03245 -198.03245 -0.060571124 -0.026199788 -0.094688374 -0.06082521 -198.03245 0 2394600 -198.03245 -198.03245 -0.13716057 -0.04554163 -0.072094357 -0.29384573 -198.03245 0 2394700 -198.03245 -198.03245 -0.0025342395 0.051893712 0.034842388 -0.094338818 -198.03245 0 2394800 -198.03245 -198.03245 -0.12049005 -0.062418856 -0.058280332 -0.24077096 -198.03245 0 2394900 -198.03245 -198.03245 -0.10504481 -0.059289364 -0.061194902 -0.19465015 -198.03245 0 2395000 -198.03245 -198.03245 -0.09941793 -0.063039215 -0.061029348 -0.17418523 -198.03245 0 2395064 -198.03245 -198.03245 0.012538139 0.006482776 0.0063727712 0.02475887 -198.03245 0 Loop time of 17.1298 on 1 procs for 1075 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.03051267 -198.032447498 -198.032447498 Force two-norm initial, final = 0.502103 0.000114253 Force max component initial, final = 0.468593 0.000100892 Final line search alpha, max atom move = 1 0.000100892 Iterations, force evaluations = 1075 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.444 | 15.444 | 15.444 | 0.0 | 90.16 Neigh | 0.71936 | 0.71936 | 0.71936 | 0.0 | 4.20 Comm | 0.29123 | 0.29123 | 0.29123 | 0.0 | 1.70 Output | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.00 Modify | 0.0022182 | 0.0022182 | 0.0022182 | 0.0 | 0.01 Other | | 0.6726 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 162 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 : 2395064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2395064 -197.96545 -197.96545 22.329998 -49.067309 -8.7586136 124.81592 -197.96545 0 2395100 -197.96747 -197.96747 -11.823535 -12.942683 -22.819363 0.29144203 -197.96747 0 2395200 -197.96764 -197.96764 3.8226292 -0.38446829 10.761225 1.091131 -197.96764 0 2395300 -197.96767 -197.96767 0.21670326 0.31818776 0.16006111 0.17186091 -197.96767 0 2395400 -197.96768 -197.96768 -0.22777917 -0.56900514 -0.44789519 0.33356281 -197.96768 0 2395500 -197.96768 -197.96768 0.1364835 0.035464776 0.00018016057 0.37380556 -197.96768 0 2395600 -197.96768 -197.96768 0.15552656 0.062050996 0.059640818 0.34488787 -197.96768 0 2395700 -197.96768 -197.96768 0.32156484 0.53851802 -0.010474745 0.43665123 -197.96768 0 2395800 -197.96768 -197.96768 -0.20650101 -0.12182328 -0.34451049 -0.15316925 -197.96768 0 2395900 -197.96768 -197.96768 0.44465685 0.53781304 0.78092773 0.015229782 -197.96768 0 2396000 -197.96768 -197.96768 -0.12350797 0.016448602 -0.21485118 -0.17212135 -197.96768 0 2396100 -197.96768 -197.96768 0.086496531 0.045844674 0.053028646 0.16061627 -197.96768 0 2396200 -197.96768 -197.96768 -0.0045762406 0.02299685 0.015652971 -0.052378544 -197.96768 0 2396300 -197.96768 -197.96768 0.0097772911 0.017827401 0.0078677152 0.0036367577 -197.96768 0 2396400 -197.96768 -197.96768 0.002068536 -0.0015359799 0.0020329556 0.0057086323 -197.96768 0 2396500 -197.96768 -197.96768 -0.0014829696 -0.0070041977 0.0013268647 0.0012284241 -197.96768 0 2396600 -197.96768 -197.96768 -6.4885121e-05 -0.00025499511 0.00014664137 -8.6301625e-05 -197.96768 0 2396700 -197.96768 -197.96768 -1.1475605e-05 -9.0128362e-06 -1.0352815e-05 -1.5061165e-05 -197.96768 0 2396800 -197.96768 -197.96768 -5.2123011e-08 3.7806724e-08 -5.3423097e-08 -1.4075266e-07 -197.96768 0 2396900 -197.96768 -197.96768 -2.5720902e-09 -9.5682907e-10 -2.8912701e-09 -3.8681713e-09 -197.96768 0 2396941 -197.96768 -197.96768 -5.6480459e-11 -6.3933232e-11 -9.9287661e-10 8.8736846e-10 -197.96768 0 Loop time of 29.6628 on 1 procs for 1877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.965447211 -197.96767746 -197.96767746 Force two-norm initial, final = 0.556526 8.11914e-12 Force max component initial, final = 0.508806 4.04789e-12 Final line search alpha, max atom move = 1 4.04789e-12 Iterations, force evaluations = 1877 3752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.248 | 27.248 | 27.248 | 0.0 | 91.86 Neigh | 0.75413 | 0.75413 | 0.75413 | 0.0 | 2.54 Comm | 0.42675 | 0.42675 | 0.42675 | 0.0 | 1.44 Output | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.00 Modify | 0.012013 | 0.012013 | 0.012013 | 0.0 | 0.04 Other | | 1.221 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 195 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2396941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2396941 -197.89977 -197.89977 23.482468 -52.463963 -5.0231212 127.93449 -197.89977 0 2397000 -197.90194 -197.90194 0.28031019 -6.3125695 -1.6869684 8.8404685 -197.90194 0 2397100 -197.90204 -197.90204 -1.1682095 -3.3436485 1.9832262 -2.1442061 -197.90204 0 2397200 -197.90206 -197.90206 -0.40521801 -1.7465803 -0.38553959 0.91646589 -197.90206 0 2397300 -197.90206 -197.90206 -0.067686709 -0.15190207 -0.094571583 0.043413527 -197.90206 0 2397400 -197.90206 -197.90206 0.24724601 0.45990845 0.44007875 -0.15824917 -197.90206 0 2397500 -197.90206 -197.90206 0.086085062 0.18544937 0.17307213 -0.10026632 -197.90206 0 2397600 -197.90206 -197.90206 0.072311133 0.18248066 0.20347929 -0.16902655 -197.90206 0 2397700 -197.90206 -197.90206 -0.039930772 -0.054796581 -0.054450943 -0.010544792 -197.90206 0 2397800 -197.90206 -197.90206 -0.051840981 -0.098884692 -0.097719185 0.041080932 -197.90206 0 2397900 -197.90206 -197.90206 -0.040493637 -0.080127936 -0.079149618 0.037796644 -197.90206 0 2398000 -197.90206 -197.90206 -0.0094535599 -0.0087138648 -0.0087429715 -0.010903843 -197.90206 0 2398100 -197.90206 -197.90206 -0.00062838606 -0.012662652 -0.0039397139 0.014717208 -197.90206 0 2398200 -197.90206 -197.90206 -0.0034161113 -0.0036692559 -0.0035380413 -0.0030410367 -197.90206 0 2398300 -197.90206 -197.90206 0.0010212573 0.00069299511 -0.00096838925 0.0033391659 -197.90206 0 2398400 -197.90206 -197.90206 -1.531506e-06 2.7844151e-05 -3.5840405e-05 3.4017351e-06 -197.90206 0 2398500 -197.90206 -197.90206 1.7422408e-09 -1.7172344e-08 -5.0367756e-09 2.7435842e-08 -197.90206 0 2398600 -197.90206 -197.90206 -2.9491937e-09 1.086836e-08 -1.8989351e-08 -7.2659064e-10 -197.90206 0 2398700 -197.90206 -197.90206 4.5919786e-11 6.4071026e-11 -2.4738381e-11 9.8426711e-11 -197.90206 0 2398794 -197.90206 -197.90206 -6.6835027e-11 -1.6730287e-10 1.7358958e-10 -2.0679179e-10 -197.90206 0 Loop time of 29.4116 on 1 procs for 1853 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.899766871 -197.9020604 -197.9020604 Force two-norm initial, final = 0.572893 1.40703e-12 Force max component initial, final = 0.521604 8.42938e-13 Final line search alpha, max atom move = 1 8.42938e-13 Iterations, force evaluations = 1853 3705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.814 | 26.814 | 26.814 | 0.0 | 91.17 Neigh | 0.96888 | 0.96888 | 0.96888 | 0.0 | 3.29 Comm | 0.46174 | 0.46174 | 0.46174 | 0.0 | 1.57 Output | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.00 Modify | 0.012123 | 0.012123 | 0.012123 | 0.0 | 0.04 Other | | 1.154 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 238 Dangerous builds = 161 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2398794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2398794 -197.83673 -197.83673 20.761136 -55.793427 -4.1254982 122.20233 -197.83673 0 2398800 -197.83813 -197.83813 1.6478607 7.4321516 1.8196666 -4.3082361 -197.83813 0 2398900 -197.83875 -197.83875 2.4588756 -0.91997734 5.6038733 2.692731 -197.83875 0 2399000 -197.83879 -197.83879 0.5838036 1.3731698 1.4201825 -1.0419415 -197.83879 0 2399100 -197.83881 -197.83881 -0.2570653 -0.80742511 -0.12621643 0.16244564 -197.83881 0 2399200 -197.83882 -197.83882 -0.43193458 1.0419909 0.18326376 -2.5210584 -197.83882 0 2399300 -197.83882 -197.83882 -0.11661015 -0.074192229 0.0012068116 -0.27684505 -197.83882 0 2399400 -197.83882 -197.83882 -0.12687336 -0.047885082 -0.06709222 -0.26564279 -197.83882 0 2399500 -197.83882 -197.83882 -0.038805966 -0.087890945 -0.089853408 0.061326454 -197.83882 0 2399600 -197.83882 -197.83882 -0.14265234 -0.06549177 -0.074210256 -0.28825498 -197.83882 0 2399700 -197.83882 -197.83882 -0.15387081 -0.070932221 -0.076809718 -0.31387049 -197.83882 0 2399800 -197.83882 -197.83882 -0.050481358 -0.038710665 -0.038016743 -0.074716666 -197.83882 0 2399900 -197.83882 -197.83882 0.023476765 0.016912992 0.029256061 0.024261243 -197.83882 0 2400000 -197.83882 -197.83882 0.010695923 0.012149026 0.039379475 -0.019440733 -197.83882 0 2400100 -197.83882 -197.83882 0.0054870749 0.0022450594 -0.0026059154 0.016822081 -197.83882 0 2400200 -197.83882 -197.83882 0.0029806694 0.0020199871 0.0059951491 0.00092687201 -197.83882 0 2400282 -197.83882 -197.83882 -0.0077076805 -0.0023951007 -0.0066171617 -0.014110779 -197.83882 0 Loop time of 24.3444 on 1 procs for 1488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.836730666 -197.838819123 -197.838819123 Force two-norm initial, final = 0.556467 6.46257e-05 Force max component initial, final = 0.498349 5.7533e-05 Final line search alpha, max atom move = 1 5.7533e-05 Iterations, force evaluations = 1488 2975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.933 | 21.933 | 21.933 | 0.0 | 90.09 Neigh | 1.2313 | 1.2313 | 1.2313 | 0.0 | 5.06 Comm | 0.34761 | 0.34761 | 0.34761 | 0.0 | 1.43 Output | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.00 Modify | 0.019339 | 0.019339 | 0.019339 | 0.0 | 0.08 Other | | 0.8128 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 312 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2400282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2400282 -197.77894 -197.77894 20.12028 -52.53039 -1.4187244 114.30995 -197.77894 0 2400300 -197.78047 -197.78047 -0.67396374 -3.0211622 -1.4201636 2.4194346 -197.78047 0 2400400 -197.78067 -197.78067 -1.6515152 -3.7774518 -0.62297631 -0.55411735 -197.78067 0 2400500 -197.78071 -197.78071 0.69226387 3.1138818 2.5225148 -3.559605 -197.78071 0 2400600 -197.78071 -197.78071 0.27296859 0.48587602 0.37927358 -0.046243821 -197.78071 0 2400700 -197.78071 -197.78071 -0.16293038 -0.20840143 -0.22413438 -0.056255339 -197.78071 0 2400800 -197.78071 -197.78071 -0.15952868 -0.31072159 -0.31174129 0.14387682 -197.78071 0 2400900 -197.78071 -197.78071 -0.081914263 -0.15135758 -0.14100428 0.046619067 -197.78071 0 2401000 -197.78071 -197.78071 0.028873984 0.047635997 -0.026807874 0.06579383 -197.78071 0 2401100 -197.78071 -197.78071 -0.045375486 -0.093900353 -0.073932201 0.031706096 -197.78071 0 2401200 -197.78071 -197.78071 -0.044547069 -0.06759305 -0.092953885 0.026905728 -197.78071 0 2401300 -197.78071 -197.78071 -0.050945281 -0.10051145 -0.089191373 0.036866982 -197.78071 0 2401400 -197.78071 -197.78071 0.0071596157 0.0024155165 0.0075988874 0.011464443 -197.78071 0 2401500 -197.78071 -197.78071 -0.0027028079 -0.0030357409 -0.0031371485 -0.0019355342 -197.78071 0 2401600 -197.78071 -197.78071 -5.0712518e-05 -0.00014827844 -0.00020035453 0.00019649542 -197.78071 0 2401700 -197.78071 -197.78071 1.7054621e-05 -2.9799819e-05 -2.2815781e-05 0.00010377946 -197.78071 0 2401726 -197.78071 -197.78071 2.1434482e-06 -7.2269806e-06 1.4307381e-06 1.2226587e-05 -197.78071 0 Loop time of 23.1099 on 1 procs for 1444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.778944567 -197.780712969 -197.780712969 Force two-norm initial, final = 0.52075 4.25749e-07 Force max component initial, final = 0.466259 1.33814e-07 Final line search alpha, max atom move = 1 1.33814e-07 Iterations, force evaluations = 1444 2888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.947 | 20.947 | 20.947 | 0.0 | 90.64 Neigh | 0.77012 | 0.77012 | 0.77012 | 0.0 | 3.33 Comm | 0.36673 | 0.36673 | 0.36673 | 0.0 | 1.59 Output | 0.000664 | 0.000664 | 0.000664 | 0.0 | 0.00 Modify | 0.011231 | 0.011231 | 0.011231 | 0.0 | 0.05 Other | | 1.014 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 206 Dangerous builds = 140 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2401726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2401726 -197.72865 -197.72865 18.128738 -46.199611 -0.18983001 100.77566 -197.72865 0 2401800 -197.72994 -197.72994 0.57338796 -0.46189604 3.1805918 -0.99853186 -197.72994 0 2401900 -197.72999 -197.72999 -0.7897211 -1.0366976 -1.4033315 0.07086576 -197.72999 0 2402000 -197.73 -197.73 0.67387431 0.65278044 0.77902609 0.5898164 -197.73 0 2402100 -197.73 -197.73 0.026313539 0.10778544 0.094115385 -0.12296021 -197.73 0 2402200 -197.73 -197.73 0.011821361 0.0066502706 -0.0080490892 0.036862902 -197.73 0 2402300 -197.73 -197.73 -0.0021346591 -0.018772581 -0.0073403206 0.019708925 -197.73 0 2402400 -197.73 -197.73 -0.010757246 -0.019204902 0.0072193179 -0.020286153 -197.73 0 2402464 -197.73 -197.73 0.0014474796 -0.0021741666 -0.0034253087 0.0099419143 -197.73 0 Loop time of 12.3756 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.728651045 -197.729997121 -197.729997121 Force two-norm initial, final = 0.458842 4.57276e-05 Force max component initial, final = 0.411141 4.05552e-05 Final line search alpha, max atom move = 1 4.05552e-05 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.805 | 10.805 | 10.805 | 0.0 | 87.30 Neigh | 0.8403 | 0.8403 | 0.8403 | 0.0 | 6.79 Comm | 0.2963 | 0.2963 | 0.2963 | 0.0 | 2.39 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.01 Other | | 0.4326 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 214 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2402464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2402464 -197.68747 -197.68747 13.44203 -41.277115 -0.67809182 82.281298 -197.68747 0 2402500 -197.68832 -197.68832 -2.5059274 -1.9821067 -3.3948885 -2.1407869 -197.68832 0 2402600 -197.68836 -197.68836 -3.0784489 -3.3978401 -1.5377482 -4.2997585 -197.68836 0 2402700 -197.68837 -197.68837 0.32109643 0.093507825 0.28488452 0.58489694 -197.68837 0 2402800 -197.68837 -197.68837 -0.036031202 -0.027627512 -0.041230025 -0.039236069 -197.68837 0 2402900 -197.68837 -197.68837 -0.017692653 0.030628994 -0.009650559 -0.074056393 -197.68837 0 2403000 -197.68837 -197.68837 -0.020199042 -0.047573772 -0.010535277 -0.0024880758 -197.68837 0 2403100 -197.68837 -197.68837 0.00063679678 0.0033540415 0.0058589905 -0.0073026417 -197.68837 0 2403200 -197.68837 -197.68837 0.001718661 0.00096489359 0.0024342865 0.0017568029 -197.68837 0 2403300 -197.68837 -197.68837 1.3460172e-06 -9.6311324e-09 1.1945557e-06 2.8531271e-06 -197.68837 0 2403400 -197.68837 -197.68837 2.5381733e-06 3.6076792e-07 8.3467014e-06 -1.0929494e-06 -197.68837 0 2403500 -197.68837 -197.68837 2.3814855e-08 -1.2406059e-08 2.9395037e-09 8.0911119e-08 -197.68837 0 2403508 -197.68837 -197.68837 1.411256e-09 -3.2193777e-09 -2.6208491e-09 1.0073995e-08 -197.68837 0 Loop time of 16.5853 on 1 procs for 1044 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.687472344 -197.688368157 -197.688368157 Force two-norm initial, final = 0.380912 6.11029e-11 Force max component initial, final = 0.335753 4.11027e-11 Final line search alpha, max atom move = 1 4.11027e-11 Iterations, force evaluations = 1044 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.284 | 15.284 | 15.284 | 0.0 | 92.16 Neigh | 0.45263 | 0.45263 | 0.45263 | 0.0 | 2.73 Comm | 0.24956 | 0.24956 | 0.24956 | 0.0 | 1.50 Output | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.00 Modify | 0.0021956 | 0.0021956 | 0.0021956 | 0.0 | 0.01 Other | | 0.596 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 132 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 : 2403508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2403508 -197.65657 -197.65657 11.050149 -28.689048 -0.68344432 62.52294 -197.65657 0 2403600 -197.65705 -197.65705 2.7639569 0.62986966 2.2652161 5.3967851 -197.65705 0 2403700 -197.65708 -197.65708 2.3678844 3.7078381 1.9038867 1.4919284 -197.65708 0 2403800 -197.65708 -197.65708 0.024927256 0.27790132 0.06744607 -0.27056562 -197.65708 0 2403900 -197.65708 -197.65708 0.0064545267 -0.014031138 0.0032337158 0.030161002 -197.65708 0 2404000 -197.65708 -197.65708 -0.1838518 -0.10821623 -0.11876936 -0.32456982 -197.65708 0 2404100 -197.65708 -197.65708 -0.061254728 -0.040794161 -0.039465342 -0.10350468 -197.65708 0 2404200 -197.65708 -197.65708 -0.00030317068 -0.0014130964 -0.0026463003 0.0031498847 -197.65708 0 2404300 -197.65708 -197.65708 -0.00052435694 -0.00090674457 -8.6607568e-05 -0.00057971867 -197.65708 0 2404400 -197.65708 -197.65708 -1.9484015e-08 1.9116738e-07 -1.9336284e-07 -5.6256584e-08 -197.65708 0 2404500 -197.65708 -197.65708 -6.7824109e-10 -2.9492166e-09 2.1546029e-09 -1.2401096e-09 -197.65708 0 2404600 -197.65708 -197.65708 1.9576692e-09 -5.5746802e-10 4.977186e-09 1.4532896e-09 -197.65708 0 2404700 -197.65708 -197.65708 -3.5170543e-09 -7.3004936e-09 -4.0770302e-10 -2.8429662e-09 -197.65708 0 2404800 -197.65708 -197.65708 8.8302483e-10 6.1983858e-10 1.8332195e-09 1.9601644e-10 -197.65708 0 2404900 -197.65708 -197.65708 4.7408017e-09 8.8358609e-09 2.8196763e-09 2.5668677e-09 -197.65708 0 2404965 -197.65708 -197.65708 3.6583976e-10 3.7281869e-11 6.4746339e-10 4.1277403e-10 -197.65708 0 Loop time of 23.2701 on 1 procs for 1457 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.656573621 -197.657083386 -197.657083386 Force two-norm initial, final = 0.284759 3.34131e-12 Force max component initial, final = 0.255166 2.6426e-12 Final line search alpha, max atom move = 1 2.6426e-12 Iterations, force evaluations = 1457 2914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.124 | 21.124 | 21.124 | 0.0 | 90.78 Neigh | 0.89601 | 0.89601 | 0.89601 | 0.0 | 3.85 Comm | 0.31039 | 0.31039 | 0.31039 | 0.0 | 1.33 Output | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.00 Modify | 0.011196 | 0.011196 | 0.011196 | 0.0 | 0.05 Other | | 0.9275 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 198 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2404965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2404965 -197.63683 -197.63683 7.7815012 -17.969755 0.76221946 40.552039 -197.63683 0 2405000 -197.63703 -197.63703 -0.077612543 0.029886234 0.49949833 -0.76222219 -197.63703 0 2405100 -197.63704 -197.63704 0.14783405 0.29346407 0.17911667 -0.029078591 -197.63704 0 2405200 -197.63704 -197.63704 -0.13845744 0.18788826 -0.12980536 -0.47345522 -197.63704 0 2405300 -197.63704 -197.63704 -0.052025853 -0.059561961 -0.055107265 -0.041408334 -197.63704 0 2405400 -197.63704 -197.63704 0.019639397 0.0078850909 -0.024357334 0.075390435 -197.63704 0 2405500 -197.63704 -197.63704 -0.0020524179 0.0043509203 0.0047142177 -0.015222392 -197.63704 0 2405600 -197.63704 -197.63704 0.0034023975 -0.0017627035 -0.0010882337 0.01305813 -197.63704 0 2405620 -197.63704 -197.63704 0.00010133787 0.002665514 0.0023304667 -0.0046919671 -197.63704 0 Loop time of 10.284 on 1 procs for 655 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.636826299 -197.637042797 -197.637042797 Force two-norm initial, final = 0.183679 3.31025e-05 Force max component initial, final = 0.165519 1.91502e-05 Final line search alpha, max atom move = 1 1.91502e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5218 | 9.5218 | 9.5218 | 0.0 | 92.59 Neigh | 0.22169 | 0.22169 | 0.22169 | 0.0 | 2.16 Comm | 0.1718 | 0.1718 | 0.1718 | 0.0 | 1.67 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.009495 | 0.009495 | 0.009495 | 0.0 | 0.09 Other | | 0.3589 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 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 : 2405620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2405620 -197.62862 -197.62862 3.6477635 -7.6213636 1.2901123 17.274542 -197.62862 0 2405700 -197.62866 -197.62866 -0.27952822 0.24281576 -0.85478807 -0.22661234 -197.62866 0 2405800 -197.62866 -197.62866 0.024457788 -0.18058954 -0.23472257 0.48868548 -197.62866 0 2405900 -197.62866 -197.62866 -0.12896881 -0.23943416 -0.21619848 0.068726216 -197.62866 0 2406000 -197.62866 -197.62866 0.0063830867 0.0043214408 0.037769171 -0.022941352 -197.62866 0 2406100 -197.62866 -197.62866 0.057002984 0.084909366 0.10067487 -0.01457529 -197.62866 0 2406200 -197.62866 -197.62866 0.10310912 0.095130181 0.053485997 0.16071118 -197.62866 0 2406300 -197.62866 -197.62866 -0.0024832438 0.00048938149 -0.0056959339 -0.0022431788 -197.62866 0 2406400 -197.62866 -197.62866 0.0010121726 -0.0011285939 -0.00076227852 0.0049273903 -197.62866 0 2406500 -197.62866 -197.62866 -0.00028314082 0.00085656493 0.0003851869 -0.0020911743 -197.62866 0 2406600 -197.62866 -197.62866 0.00043873148 -0.0007329439 -0.00027164511 0.0023207835 -197.62866 0 2406700 -197.62866 -197.62866 -0.0001536366 -0.00084151264 -0.00055586509 0.00093646791 -197.62866 0 2406800 -197.62866 -197.62866 -1.0685346e-07 -7.6885265e-07 1.8565539e-06 -1.4082617e-06 -197.62866 0 2406900 -197.62866 -197.62866 -2.378786e-09 1.9663187e-07 -1.1113358e-07 -9.2634645e-08 -197.62866 0 2407000 -197.62866 -197.62866 1.4826887e-08 9.1056629e-10 3.1216359e-08 1.2353735e-08 -197.62866 0 2407100 -197.62866 -197.62866 3.2001368e-09 4.7545518e-09 2.6782544e-09 2.1676041e-09 -197.62866 0 2407141 -197.62866 -197.62866 -1.0111466e-09 -9.2500488e-10 -1.3371526e-09 -7.7128242e-10 -197.62866 0 Loop time of 23.5059 on 1 procs for 1521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.628615012 -197.628658545 -197.628658545 Force two-norm initial, final = 0.0784714 8.45023e-12 Force max component initial, final = 0.0705147 5.45837e-12 Final line search alpha, max atom move = 1 5.45837e-12 Iterations, force evaluations = 1521 3041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.069 | 22.069 | 22.069 | 0.0 | 93.89 Neigh | 0.11656 | 0.11656 | 0.11656 | 0.0 | 0.50 Comm | 0.31633 | 0.31633 | 0.31633 | 0.0 | 1.35 Output | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.00 Modify | 0.0031612 | 0.0031612 | 0.0031612 | 0.0 | 0.01 Other | | 0.9998 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 2407141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2407141 -197.63212 -197.63212 -1.5464589 2.8126865 -0.057409682 -7.3946536 -197.63212 0 2407200 -197.63213 -197.63213 -0.89361937 -0.38848203 -0.52363279 -1.7687433 -197.63213 0 2407300 -197.63213 -197.63213 0.19399796 0.062037134 0.074963945 0.44499281 -197.63213 0 2407400 -197.63213 -197.63213 -0.019933191 -0.095214174 -0.087861031 0.12327563 -197.63213 0 2407500 -197.63213 -197.63213 -0.12906623 -0.16420187 -0.13112813 -0.091868672 -197.63213 0 2407600 -197.63213 -197.63213 -0.0086970268 -0.017095871 -0.018356688 0.0093614789 -197.63213 0 2407700 -197.63213 -197.63213 -0.0044296624 0.0014434432 -0.0065696755 -0.0081627549 -197.63213 0 2407800 -197.63213 -197.63213 0.0036197391 -0.0090843969 0.003923312 0.016020302 -197.63213 0 2407879 -197.63213 -197.63213 2.3947061e-05 2.3673291e-05 2.3662526e-05 2.4505367e-05 -197.63213 0 Loop time of 11.4413 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.632121537 -197.632134344 -197.632134344 Force two-norm initial, final = 0.033073 1.00977e-06 Force max component initial, final = 0.0301862 2.39364e-07 Final line search alpha, max atom move = 0.5 1.19682e-07 Iterations, force evaluations = 738 1475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 92.29 Neigh | 0.055675 | 0.055675 | 0.055675 | 0.0 | 0.49 Comm | 0.25113 | 0.25113 | 0.25113 | 0.0 | 2.19 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.01 Other | | 0.5737 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 2407879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2407879 -197.6472 -197.6472 -5.5876847 13.528769 -0.59571553 -29.696108 -197.6472 0 2407900 -197.6473 -197.6473 -1.4798049 -2.5865209 -0.72932392 -1.1235699 -197.6473 0 2408000 -197.64731 -197.64731 0.15054054 0.52808181 -0.12427499 0.047814787 -197.64731 0 2408100 -197.64732 -197.64732 0.1175433 0.00012103199 0.047920692 0.30458819 -197.64732 0 2408200 -197.64732 -197.64732 0.12486928 0.047215981 0.063558775 0.26383308 -197.64732 0 2408300 -197.64732 -197.64732 -0.0019715762 -0.029519169 0.0058669051 0.017737535 -197.64732 0 2408400 -197.64732 -197.64732 0.018132584 0.01075925 0.034327713 0.0093107892 -197.64732 0 2408500 -197.64732 -197.64732 -0.01032146 -0.03550696 -0.0047225968 0.0092651752 -197.64732 0 2408600 -197.64732 -197.64732 0.00080529357 0.00024982825 0.00037655167 0.0017895008 -197.64732 0 2408622 -197.64732 -197.64732 0.00071742342 0.00077553474 0.0018638149 -0.00048707933 -197.64732 0 Loop time of 11.5578 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 = -197.647195188 -197.647316038 -197.647316038 Force two-norm initial, final = 0.135173 1.30307e-05 Force max component initial, final = 0.121222 7.60795e-06 Final line search alpha, max atom move = 1 7.60795e-06 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.738 | 10.738 | 10.738 | 0.0 | 92.91 Neigh | 0.21678 | 0.21678 | 0.21678 | 0.0 | 1.88 Comm | 0.12027 | 0.12027 | 0.12027 | 0.0 | 1.04 Output | 0.0085232 | 0.0085232 | 0.0085232 | 0.0 | 0.07 Modify | 0.0015464 | 0.0015464 | 0.0015464 | 0.0 | 0.01 Other | | 0.4727 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 2408622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2408622 -197.67344 -197.67344 -10.410381 22.234281 -0.64845351 -52.816971 -197.67344 0 2408700 -197.67378 -197.67378 -1.8892626 -0.49131862 -2.7163845 -2.4600846 -197.67378 0 2408800 -197.6738 -197.6738 -0.56688205 -0.065350022 -0.86405139 -0.77124474 -197.6738 0 2408900 -197.6738 -197.6738 0.21636311 -0.039859629 0.1534716 0.53547735 -197.6738 0 2409000 -197.6738 -197.6738 0.04338481 0.051580222 0.03943425 0.039139957 -197.6738 0 2409100 -197.6738 -197.6738 0.010006043 0.018545497 -0.0042115845 0.015684216 -197.6738 0 2409200 -197.6738 -197.6738 -0.00086677729 0.039414007 -0.031991888 -0.010022451 -197.6738 0 2409300 -197.6738 -197.6738 -0.00056208894 -0.0016985789 0.0032197285 -0.0032074164 -197.6738 0 2409400 -197.6738 -197.6738 6.0783005e-05 -0.00047735917 0.00082089565 -0.00016118747 -197.6738 0 2409500 -197.6738 -197.6738 1.1177156e-05 4.8204571e-06 4.8640411e-06 2.3846969e-05 -197.6738 0 2409600 -197.6738 -197.6738 1.6737095e-06 1.5207391e-06 1.6967868e-06 1.8036026e-06 -197.6738 0 2409644 -197.6738 -197.6738 1.1112497e-08 5.1824535e-08 1.5076595e-08 -3.3563639e-08 -197.6738 0 Loop time of 16.1903 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.673436177 -197.673801199 -197.673801199 Force two-norm initial, final = 0.237209 2.9277e-10 Force max component initial, final = 0.215589 2.11494e-10 Final line search alpha, max atom move = 1 2.11494e-10 Iterations, force evaluations = 1022 2043 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.897 | 14.897 | 14.897 | 0.0 | 92.01 Neigh | 0.4644 | 0.4644 | 0.4644 | 0.0 | 2.87 Comm | 0.21722 | 0.21722 | 0.21722 | 0.0 | 1.34 Output | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.00 Modify | 0.0021384 | 0.0021384 | 0.0021384 | 0.0 | 0.01 Other | | 0.6088 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 2409644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2409644 -197.71027 -197.71027 -11.433992 34.839401 1.4244721 -70.56585 -197.71027 0 2409700 -197.71091 -197.71091 3.8000189 4.0986647 2.0098261 5.2915659 -197.71091 0 2409800 -197.71095 -197.71095 1.1040166 -0.090595953 0.1856735 3.2169721 -197.71095 0 2409900 -197.71096 -197.71096 0.511038 0.7358401 0.5101992 0.28707468 -197.71096 0 2410000 -197.71096 -197.71096 0.03014303 0.030354689 -0.022831647 0.082906048 -197.71096 0 2410100 -197.71096 -197.71096 -0.10429784 -0.10255789 -0.13706955 -0.07326607 -197.71096 0 2410200 -197.71096 -197.71096 -0.10097956 -0.16281483 -0.18080287 0.040679011 -197.71096 0 2410300 -197.71097 -197.71097 -0.035696933 -0.07594153 -0.06966811 0.03851884 -197.71097 0 2410400 -197.71097 -197.71097 -0.04489379 -0.022011993 -0.050384066 -0.062285311 -197.71097 0 2410500 -197.71097 -197.71097 -0.01528978 -0.0032086106 -0.018997585 -0.023663144 -197.71097 0 2410600 -197.71097 -197.71097 -0.016700953 -0.014573144 -0.016404493 -0.019125224 -197.71097 0 2410700 -197.71097 -197.71097 -0.0054458542 -0.0035330135 -0.0044539052 -0.0083506439 -197.71097 0 2410791 -197.71097 -197.71097 0.00058139565 -0.0031438061 -0.00064702695 0.00553502 -197.71097 0 Loop time of 18.7435 on 1 procs for 1147 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.710274206 -197.710965127 -197.710965127 Force two-norm initial, final = 0.3258 2.77387e-05 Force max component initial, final = 0.288004 2.25926e-05 Final line search alpha, max atom move = 1 2.25926e-05 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.637 | 16.637 | 16.637 | 0.0 | 88.76 Neigh | 1.0185 | 1.0185 | 1.0185 | 0.0 | 5.43 Comm | 0.36766 | 0.36766 | 0.36766 | 0.0 | 1.96 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.010581 | 0.010581 | 0.010581 | 0.0 | 0.06 Other | | 0.7096 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 267 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2410791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2410791 -197.75663 -197.75663 -15.026302 42.142927 1.0732934 -88.295126 -197.75663 0 2410800 -197.75736 -197.75736 -11.277267 -12.343547 -8.3339776 -13.154277 -197.75736 0 2410900 -197.7577 -197.7577 1.861867 1.5489268 4.7626339 -0.72595973 -197.7577 0 2411000 -197.75772 -197.75772 -0.98237589 -0.51617225 -1.6517414 -0.77921399 -197.75772 0 2411100 -197.75773 -197.75773 -0.23158652 -0.21774998 -0.192023 -0.28498658 -197.75773 0 2411200 -197.75773 -197.75773 -0.042164312 0.14195174 -0.039959615 -0.22848506 -197.75773 0 2411300 -197.75773 -197.75773 -0.028541633 -0.070572399 -0.051183963 0.036131463 -197.75773 0 2411400 -197.75773 -197.75773 0.012449008 -0.03119991 -0.066348895 0.13489583 -197.75773 0 2411500 -197.75773 -197.75773 0.0021608485 0.0054955233 -0.0046891677 0.0056761897 -197.75773 0 2411600 -197.75773 -197.75773 0.052809676 0.094263796 0.070788062 -0.0066228303 -197.75773 0 2411700 -197.75773 -197.75773 0.00017864164 0.00051927472 0.00047158435 -0.00045493414 -197.75773 0 2411719 -197.75773 -197.75773 -2.5083753e-06 -0.00011799723 -4.2601848e-05 0.00015307395 -197.75773 0 Loop time of 15.2824 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.756630363 -197.757730804 -197.757730804 Force two-norm initial, final = 0.405021 1.04872e-06 Force max component initial, final = 0.360316 6.24741e-07 Final line search alpha, max atom move = 1 6.24741e-07 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.369 | 13.369 | 13.369 | 0.0 | 87.48 Neigh | 0.97094 | 0.97094 | 0.97094 | 0.0 | 6.35 Comm | 0.22934 | 0.22934 | 0.22934 | 0.0 | 1.50 Output | 0.00046444 | 0.00046444 | 0.00046444 | 0.0 | 0.00 Modify | 0.0020113 | 0.0020113 | 0.0020113 | 0.0 | 0.01 Other | | 0.7103 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 232 Dangerous builds = 175 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2411719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2411719 -197.81119 -197.81119 -17.363675 48.031773 1.8865951 -102.00939 -197.81119 0 2411800 -197.81263 -197.81263 1.6539319 -0.36632518 -7.4056502 12.733771 -197.81263 0 2411900 -197.81268 -197.81268 -0.83036118 -0.15637538 -0.57558362 -1.7591245 -197.81268 0 2412000 -197.81269 -197.81269 -0.7950277 -0.066827855 -0.035898134 -2.2823571 -197.81269 0 2412100 -197.8127 -197.8127 -0.17697431 -0.35299994 -0.31934288 0.14141988 -197.8127 0 2412200 -197.8127 -197.8127 -0.072433523 -0.038432129 -0.041352774 -0.13751567 -197.8127 0 2412300 -197.8127 -197.8127 -0.12762762 -0.064562419 -0.066931919 -0.25138853 -197.8127 0 2412400 -197.8127 -197.8127 -0.13368682 -0.085433469 -0.08007613 -0.23555087 -197.8127 0 2412500 -197.8127 -197.8127 0.13033093 0.022541589 0.045224514 0.3232267 -197.8127 0 2412600 -197.8127 -197.8127 -0.072910193 -0.12963351 -0.12479317 0.035696101 -197.8127 0 2412700 -197.8127 -197.8127 -0.060185598 -0.12271625 -0.11065931 0.052818771 -197.8127 0 2412800 -197.8127 -197.8127 0.011869338 -0.029342967 -0.028620457 0.093571439 -197.8127 0 2412900 -197.8127 -197.8127 -0.0070908954 -0.0080073829 -0.0076434631 -0.0056218404 -197.8127 0 2413000 -197.8127 -197.8127 0.001896759 -0.0014586964 0.00014276664 0.0070062069 -197.8127 0 2413100 -197.8127 -197.8127 0.0021637841 0.00019801917 0.0055117943 0.00078153893 -197.8127 0 2413200 -197.8127 -197.8127 -4.0550224e-05 -0.00016347396 -0.00010408219 0.00014590547 -197.8127 0 2413266 -197.8127 -197.8127 2.1949314e-06 -1.6508565e-05 2.2110639e-05 9.8272028e-07 -197.8127 0 Loop time of 25.4522 on 1 procs for 1547 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.811194036 -197.81270219 -197.81270219 Force two-norm initial, final = 0.466882 1.13082e-07 Force max component initial, final = 0.416209 9.02033e-08 Final line search alpha, max atom move = 1 9.02033e-08 Iterations, force evaluations = 1547 3093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.134 | 22.134 | 22.134 | 0.0 | 86.96 Neigh | 1.7008 | 1.7008 | 1.7008 | 0.0 | 6.68 Comm | 0.49324 | 0.49324 | 0.49324 | 0.0 | 1.94 Output | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.00 Modify | 0.0033064 | 0.0033064 | 0.0033064 | 0.0 | 0.01 Other | | 1.12 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 383 Dangerous builds = 303 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2413266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2413266 -197.87198 -197.87198 -18.947178 51.3728 3.3871769 -111.60151 -197.87198 0 2413300 -197.87358 -197.87358 -6.7743543 -13.35363 -15.832193 8.86276 -197.87358 0 2413400 -197.8738 -197.8738 2.0608015 3.1815287 -2.9572756 5.9581514 -197.8738 0 2413500 -197.87384 -197.87384 -1.0999862 -1.1924055 -1.1325515 -0.97500155 -197.87384 0 2413600 -197.87386 -197.87386 0.40631994 0.37352053 0.70344362 0.14199566 -197.87386 0 2413700 -197.87386 -197.87386 0.2181194 0.3751389 0.37482095 -0.095601647 -197.87386 0 2413800 -197.87386 -197.87386 0.094597616 0.20752426 0.21056935 -0.13430076 -197.87386 0 2413900 -197.87386 -197.87386 0.17518135 -0.036291968 0.64620116 -0.08436513 -197.87386 0 2414000 -197.87386 -197.87386 -0.15169007 -0.061549716 -0.12624064 -0.26727987 -197.87386 0 2414100 -197.87386 -197.87386 -0.1154945 -0.0519524 -0.062979822 -0.23155129 -197.87386 0 2414200 -197.87386 -197.87386 -0.10104412 -0.069222465 -0.050516109 -0.18339379 -197.87386 0 2414300 -197.87386 -197.87386 -0.089359164 -0.05870383 -0.06518986 -0.1441838 -197.87386 0 2414400 -197.87386 -197.87386 0.012137244 0.0074814485 0.0077452569 0.021185026 -197.87386 0 2414500 -197.87386 -197.87386 -0.0027398865 0.0011472084 0.0010070185 -0.010373886 -197.87386 0 2414600 -197.87386 -197.87386 -0.018567279 -0.010312296 -0.010605158 -0.034784381 -197.87386 0 2414700 -197.87386 -197.87386 -0.0070637536 -0.0023552958 -0.029171759 0.010335794 -197.87386 0 2414710 -197.87386 -197.87386 -0.004578136 -0.0039028714 -0.0091302796 -0.00070125696 -197.87386 0 Loop time of 23.6662 on 1 procs for 1444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.871977814 -197.873862796 -197.873862796 Force two-norm initial, final = 0.508985 4.26372e-05 Force max component initial, final = 0.455257 3.72403e-05 Final line search alpha, max atom move = 1 3.72403e-05 Iterations, force evaluations = 1444 2888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.101 | 21.101 | 21.101 | 0.0 | 89.16 Neigh | 1.317 | 1.317 | 1.317 | 0.0 | 5.56 Comm | 0.39434 | 0.39434 | 0.39434 | 0.0 | 1.67 Output | 0.0088298 | 0.0088298 | 0.0088298 | 0.0 | 0.04 Modify | 0.0030277 | 0.0030277 | 0.0030277 | 0.0 | 0.01 Other | | 0.8424 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 314 Dangerous builds = 238 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2414710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2414710 -197.93658 -197.93658 -18.693803 52.818003 6.0456067 -114.94502 -197.93658 0 2414800 -197.93854 -197.93854 -2.9321634 -3.0938946 0.8917435 -6.5943391 -197.93854 0 2414900 -197.93865 -197.93865 0.32864002 1.120475 -0.29129329 0.15673837 -197.93865 0 2415000 -197.93867 -197.93867 0.20271792 -0.035309765 0.20047131 0.44299222 -197.93867 0 2415100 -197.93868 -197.93868 -0.046155251 0.055599272 0.11661965 -0.31068468 -197.93868 0 2415200 -197.93868 -197.93868 -0.17608592 -0.0816811 -0.092370877 -0.35420578 -197.93868 0 2415300 -197.93868 -197.93868 0.12325204 0.10914016 0.076743127 0.18387285 -197.93868 0 2415400 -197.93868 -197.93868 -0.21451764 -0.13085348 -0.12177337 -0.39092607 -197.93868 0 2415500 -197.93868 -197.93868 -0.083054653 -0.052561782 -0.054885187 -0.14171699 -197.93868 0 2415600 -197.93868 -197.93868 -0.16984867 -0.11392015 -0.11925722 -0.27636863 -197.93868 0 2415700 -197.93868 -197.93868 -0.070032051 -0.047052601 -0.045066992 -0.11797656 -197.93868 0 2415800 -197.93868 -197.93868 -0.040423119 -0.074383452 -0.074015127 0.027129224 -197.93868 0 2415889 -197.93868 -197.93868 0.0030255652 0.0021693161 0.0048338583 0.0020735212 -197.93868 0 Loop time of 19.4479 on 1 procs for 1179 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.936582368 -197.938676431 -197.938676431 Force two-norm initial, final = 0.524685 2.74972e-05 Force max component initial, final = 0.468796 1.97119e-05 Final line search alpha, max atom move = 1 1.97119e-05 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.233 | 17.233 | 17.233 | 0.0 | 88.61 Neigh | 1.1403 | 1.1403 | 1.1403 | 0.0 | 5.86 Comm | 0.29593 | 0.29593 | 0.29593 | 0.0 | 1.52 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.010615 | 0.010615 | 0.010615 | 0.0 | 0.05 Other | | 0.7673 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 304 Dangerous builds = 235 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2415889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2415889 -198.00197 -198.00197 -19.524287 48.906633 8.3133452 -115.79284 -198.00197 0 2415900 -198.00341 -198.00341 29.872193 42.145633 19.893394 27.577553 -198.00341 0 2416000 -198.00404 -198.00404 -1.6688646 -5.4672843 -1.5169241 1.9776147 -198.00404 0 2416100 -198.00412 -198.00412 0.4586505 -0.51149655 0.4905555 1.3968926 -198.00412 0 2416200 -198.00414 -198.00414 -0.3270542 -0.18411976 0.27797996 -1.0750228 -198.00414 0 2416300 -198.00414 -198.00414 0.17289146 0.30181149 0.30647562 -0.089612738 -198.00414 0 2416400 -198.00414 -198.00414 0.065483521 0.14247939 0.14387298 -0.089901806 -198.00414 0 2416500 -198.00414 -198.00414 -0.0092194452 -0.14176664 -0.014467797 0.12857611 -198.00414 0 2416600 -198.00414 -198.00414 0.015065716 0.0053243199 0.0055795085 0.03429332 -198.00414 0 2416700 -198.00414 -198.00414 0.068402696 0.038863702 0.041625717 0.12471867 -198.00414 0 2416800 -198.00414 -198.00414 0.034784632 0.019853357 0.017480497 0.067020044 -198.00414 0 2416900 -198.00414 -198.00414 0.034522944 0.01656357 0.019018448 0.067986814 -198.00414 0 2417000 -198.00414 -198.00414 -0.012904427 -0.013412076 -0.011959631 -0.013341575 -198.00414 0 2417100 -198.00414 -198.00414 0.013215362 0.014127848 0.014477218 0.011041021 -198.00414 0 2417200 -198.00414 -198.00414 -0.012463424 -0.01058098 -0.010942487 -0.015866805 -198.00414 0 2417220 -198.00414 -198.00414 -0.0022034939 0.001369352 -0.0038570337 -0.0041228001 -198.00414 0 Loop time of 21.364 on 1 procs for 1331 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.001972992 -198.004135631 -198.004135631 Force two-norm initial, final = 0.521964 2.59907e-05 Force max component initial, final = 0.472156 1.68151e-05 Final line search alpha, max atom move = 1 1.68151e-05 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.145 | 19.145 | 19.145 | 0.0 | 89.61 Neigh | 0.978 | 0.978 | 0.978 | 0.0 | 4.58 Comm | 0.40141 | 0.40141 | 0.40141 | 0.0 | 1.88 Output | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.00 Modify | 0.019086 | 0.019086 | 0.019086 | 0.0 | 0.09 Other | | 0.8196 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 223 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2417220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2417220 -198.06467 -198.06467 -20.023487 40.159534 9.5965586 -109.82655 -198.06467 0 2417300 -198.06651 -198.06651 -3.444761 -0.18122238 -3.8038718 -6.3491889 -198.06651 0 2417400 -198.06658 -198.06658 2.0939563 -1.3662383 1.4270053 6.2211019 -198.06658 0 2417500 -198.06662 -198.06662 -0.20701929 -0.59582673 0.31706168 -0.34229282 -198.06662 0 2417600 -198.06662 -198.06662 -0.19948271 -0.3343076 -0.39126953 0.12712898 -198.06662 0 2417700 -198.06662 -198.06662 -0.16946457 -0.30535936 -0.26562352 0.062589171 -198.06662 0 2417800 -198.06662 -198.06662 -0.14347511 -0.24428168 -0.27357843 0.08743479 -198.06662 0 2417900 -198.06662 -198.06662 0.26827574 0.084816287 0.16120406 0.55880688 -198.06662 0 2418000 -198.06662 -198.06662 -0.10138144 -0.16165491 -0.18818995 0.045700547 -198.06662 0 2418100 -198.06662 -198.06662 -0.10337413 -0.16870181 -0.25857217 0.11715161 -198.06662 0 2418200 -198.06662 -198.06662 0.076810331 0.0058887764 0.040931216 0.183611 -198.06662 0 2418300 -198.06662 -198.06662 0.10249568 0.18057827 0.25627183 -0.12936305 -198.06662 0 2418400 -198.06662 -198.06662 0.077802384 0.13077521 0.12722431 -0.024592366 -198.06662 0 2418500 -198.06662 -198.06662 0.066690245 0.11786889 0.12243203 -0.040230191 -198.06662 0 2418600 -198.06662 -198.06662 0.034743209 0.068903772 0.067723248 -0.032397392 -198.06662 0 2418700 -198.06662 -198.06662 0.080418305 0.0067679108 0.066892094 0.16759491 -198.06662 0 2418800 -198.06662 -198.06662 0.070103984 0.053491872 0.032764538 0.12405554 -198.06662 0 2418900 -198.06662 -198.06662 0.059205478 0.023442931 0.034041916 0.12013159 -198.06662 0 2419000 -198.06662 -198.06662 0.058658308 0.063086251 0.069312 0.043576673 -198.06662 0 2419100 -198.06662 -198.06662 -0.031176354 -0.031712027 -0.03265547 -0.029161564 -198.06662 0 2419200 -198.06662 -198.06662 0.088664189 0.048482593 0.048725437 0.16878454 -198.06662 0 2419300 -198.06662 -198.06662 0.00025869566 0.0019314589 0.0020293448 -0.0031847168 -198.06662 0 2419400 -198.06662 -198.06662 0.00061394463 -4.7905707e-06 0.00047954854 0.0013670759 -198.06662 0 2419500 -198.06662 -198.06662 -0.000295943 -0.00027450795 0.00081985911 -0.0014331802 -198.06662 0 2419600 -198.06662 -198.06662 -5.422041e-07 6.7849901e-06 -1.4297352e-05 5.8857497e-06 -198.06662 0 2419610 -198.06662 -198.06662 7.6712269e-07 -6.234064e-05 5.6293407e-05 8.3486007e-06 -198.06662 0 Loop time of 37.8463 on 1 procs for 2390 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.064665015 -198.066623436 -198.066623436 Force two-norm initial, final = 0.486424 6.17986e-07 Force max component initial, final = 0.447737 2.54041e-07 Final line search alpha, max atom move = 0.5 1.27021e-07 Iterations, force evaluations = 2390 4779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.49 | 34.49 | 34.49 | 0.0 | 91.13 Neigh | 1.235 | 1.235 | 1.235 | 0.0 | 3.26 Comm | 0.67943 | 0.67943 | 0.67943 | 0.0 | 1.80 Output | 0.01335 | 0.01335 | 0.01335 | 0.0 | 0.04 Modify | 0.021311 | 0.021311 | 0.021311 | 0.0 | 0.06 Other | | 1.407 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 288 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2419610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2419610 -198.12048 -198.12048 -20.449031 29.261316 12.822933 -103.43134 -198.12048 0 2419700 -198.12204 -198.12204 5.2785104 0.61102583 2.8196053 12.4049 -198.12204 0 2419800 -198.1221 -198.1221 1.1986215 0.26547849 0.7106616 2.6197243 -198.1221 0 2419900 -198.1221 -198.1221 -0.07551886 -0.7277191 -1.0771491 1.5783116 -198.1221 0 2420000 -198.1221 -198.1221 0.22158394 0.038846333 0.4091672 0.21673827 -198.1221 0 2420100 -198.1221 -198.1221 -0.23662204 -0.3758608 -0.48892398 0.15491866 -198.1221 0 2420200 -198.12211 -198.12211 -0.21821281 -0.4165605 -0.59928789 0.36120995 -198.12211 0 2420300 -198.12211 -198.12211 0.21216934 0.027090043 -0.049100134 0.65851813 -198.12211 0 2420400 -198.12211 -198.12211 0.06850862 0.15557676 0.13813144 -0.088182339 -198.12211 0 2420500 -198.12211 -198.12211 0.013341477 0.011082215 0.067728651 -0.038786435 -198.12211 0 2420600 -198.12211 -198.12211 0.017371172 0.007571968 0.018915765 0.025625782 -198.12211 0 2420700 -198.12211 -198.12211 -0.0025300697 -0.018765369 0.085336034 -0.074160874 -198.12211 0 2420800 -198.12211 -198.12211 -0.0001059075 -0.00011018934 -0.00011809737 -8.9435789e-05 -198.12211 0 2420900 -198.12211 -198.12211 2.5580976e-09 1.0919418e-08 8.3580495e-09 -1.1603175e-08 -198.12211 0 2420939 -198.12211 -198.12211 -8.064284e-09 -4.2055465e-09 -1.9322493e-08 -6.6481278e-10 -198.12211 0 Loop time of 21.3546 on 1 procs for 1329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.120482726 -198.122105623 -198.122105623 Force two-norm initial, final = 0.448205 8.21624e-11 Force max component initial, final = 0.4216 7.87542e-11 Final line search alpha, max atom move = 1 7.87542e-11 Iterations, force evaluations = 1329 2657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.18 | 19.18 | 19.18 | 0.0 | 89.82 Neigh | 0.8665 | 0.8665 | 0.8665 | 0.0 | 4.06 Comm | 0.36963 | 0.36963 | 0.36963 | 0.0 | 1.73 Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.00 Modify | 0.0027866 | 0.0027866 | 0.0027866 | 0.0 | 0.01 Other | | 0.9348 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 230 Dangerous builds = 169 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2420939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2420939 -198.16564 -198.16564 -15.381226 16.371683 18.704663 -81.220024 -198.16564 0 2421000 -198.1666 -198.1666 3.6459919 5.7610685 2.3422926 2.8346146 -198.1666 0 2421100 -198.16666 -198.16666 0.22105946 0.77940682 0.12022225 -0.23645068 -198.16666 0 2421200 -198.16668 -198.16668 0.077136004 -0.0051433088 0.26428494 -0.027733619 -198.16668 0 2421300 -198.16668 -198.16668 -0.16229196 0.11663292 -0.33423383 -0.26927498 -198.16668 0 2421400 -198.16668 -198.16668 0.12671398 0.36948909 0.39001981 -0.37936697 -198.16668 0 2421500 -198.16668 -198.16668 -0.047441537 -0.072199831 -0.071617824 0.0014930439 -198.16668 0 2421600 -198.16668 -198.16668 -0.019918554 0.014937624 -0.031038264 -0.043655021 -198.16668 0 2421700 -198.16668 -198.16668 0.00019379628 -0.0067551638 0.010655334 -0.0033187811 -198.16668 0 2421800 -198.16668 -198.16668 0.0036521878 0.0037610283 -0.0011059151 0.0083014502 -198.16668 0 2421900 -198.16668 -198.16668 0.0019069814 0.0027628175 0.00090716378 0.0020509629 -198.16668 0 2422000 -198.16668 -198.16668 -3.7346184e-05 -4.8714592e-05 -1.7107436e-05 -4.6216524e-05 -198.16668 0 2422066 -198.16668 -198.16668 2.5302581e-07 -2.5351949e-05 3.0562475e-05 -4.4514494e-06 -198.16668 0 Loop time of 17.9631 on 1 procs for 1127 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.165641251 -198.166681016 -198.166681016 Force two-norm initial, final = 0.351939 3.22169e-07 Force max component initial, final = 0.331027 1.24538e-07 Final line search alpha, max atom move = 0.5 6.22691e-08 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.351 | 16.351 | 16.351 | 0.0 | 91.03 Neigh | 0.64293 | 0.64293 | 0.64293 | 0.0 | 3.58 Comm | 0.34002 | 0.34002 | 0.34002 | 0.0 | 1.89 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.0023775 | 0.0023775 | 0.0023775 | 0.0 | 0.01 Other | | 0.6258 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 172 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 : 2422066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2422066 -198.19678 -198.19678 -9.606607 0.065708998 23.484866 -52.370396 -198.19678 0 2422100 -198.19722 -198.19722 1.6044165 2.0774058 8.3495591 -5.6137156 -198.19722 0 2422200 -198.19727 -198.19727 -1.8098607 -2.0405432 -2.1035882 -1.2854506 -198.19727 0 2422300 -198.19727 -198.19727 -0.46603243 -0.94489098 -0.79692547 0.34371917 -198.19727 0 2422400 -198.19727 -198.19727 -0.20003207 -0.40305434 -0.47950275 0.28246089 -198.19727 0 2422500 -198.19727 -198.19727 0.48362279 0.45321806 0.059122964 0.93852736 -198.19727 0 2422600 -198.19727 -198.19727 0.0025566116 -0.0011556621 -0.015079552 0.023905049 -198.19727 0 2422700 -198.19727 -198.19727 0.0063912331 0.0036440114 0.013424197 0.0021054912 -198.19727 0 2422800 -198.19727 -198.19727 0.0069525768 -0.002982097 0.0049282424 0.018911585 -198.19727 0 2422900 -198.19727 -198.19727 -0.00012230338 0.00029584733 -0.0010628894 0.00040013191 -198.19727 0 2423000 -198.19727 -198.19727 4.6222858e-06 -1.2248119e-05 1.5010133e-05 1.1104843e-05 -198.19727 0 2423100 -198.19727 -198.19727 6.702382e-09 -6.6273215e-07 1.0989495e-06 -4.1611017e-07 -198.19727 0 2423200 -198.19727 -198.19727 -2.3474975e-07 -2.6810832e-07 -2.0819186e-07 -2.2794906e-07 -198.19727 0 2423300 -198.19727 -198.19727 -2.8709696e-09 -8.6410044e-10 -3.8174197e-09 -3.9313886e-09 -198.19727 0 2423325 -198.19727 -198.19727 3.5616357e-10 6.271223e-10 1.7274026e-10 2.6862815e-10 -198.19727 0 Loop time of 19.7924 on 1 procs for 1259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196782061 -198.197272717 -198.197272717 Force two-norm initial, final = 0.237964 4.28205e-12 Force max component initial, final = 0.213415 2.5553e-12 Final line search alpha, max atom move = 1 2.5553e-12 Iterations, force evaluations = 1259 2518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.031 | 18.031 | 18.031 | 0.0 | 91.10 Neigh | 0.62978 | 0.62978 | 0.62978 | 0.0 | 3.18 Comm | 0.29359 | 0.29359 | 0.29359 | 0.0 | 1.48 Output | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.00 Modify | 0.019063 | 0.019063 | 0.019063 | 0.0 | 0.10 Other | | 0.8187 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 132 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 : 2423325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2423325 -198.21208 -198.21208 -3.5548994 -15.241516 28.229931 -23.653113 -198.21208 0 2423400 -198.21221 -198.21221 0.59486203 -0.34296393 1.164642 0.96290804 -198.21221 0 2423500 -198.21221 -198.21221 0.59318511 -0.31186809 0.80190177 1.2895216 -198.21221 0 2423600 -198.21221 -198.21221 -0.054105089 -0.022380674 -0.066624881 -0.073309711 -198.21221 0 2423700 -198.21221 -198.21221 0.019797709 0.062779625 -0.04418471 0.040798213 -198.21221 0 2423800 -198.21221 -198.21221 0.034983085 0.033906589 0.037928224 0.033114442 -198.21221 0 2423900 -198.21221 -198.21221 -0.00094042265 0.0012666208 -0.0037334933 -0.00035439545 -198.21221 0 2423939 -198.21221 -198.21221 0.00020742424 0.00039125125 -3.8400617e-05 0.00026942207 -198.21221 0 Loop time of 9.64667 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.212083758 -198.212212796 -198.212212796 Force two-norm initial, final = 0.163914 1.94511e-06 Force max component initial, final = 0.115029 1.59433e-06 Final line search alpha, max atom move = 1 1.59433e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9097 | 8.9097 | 8.9097 | 0.0 | 92.36 Neigh | 0.23774 | 0.23774 | 0.23774 | 0.0 | 2.46 Comm | 0.11771 | 0.11771 | 0.11771 | 0.0 | 1.22 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.013511 | 0.013511 | 0.013511 | 0.0 | 0.14 Other | | 0.3678 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 2423939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2423939 -198.21157 -198.21157 -0.57131357 -33.929629 31.255099 0.96058924 -198.21157 0 2424000 -198.21161 -198.21161 0.30420214 0.35676766 0.27588869 0.27995008 -198.21161 0 2424100 -198.21161 -198.21161 0.39106022 0.64744746 0.64665487 -0.12092169 -198.21161 0 2424200 -198.21161 -198.21161 0.30007674 0.46901959 0.46712078 -0.03591013 -198.21161 0 2424300 -198.21161 -198.21161 0.23928249 -0.16136487 -0.15644408 1.0356564 -198.21161 0 2424400 -198.21161 -198.21161 0.16819917 0.066120266 0.067710747 0.3707665 -198.21161 0 2424500 -198.21161 -198.21161 0.20705709 0.08208996 0.084384422 0.45469688 -198.21161 0 2424600 -198.21161 -198.21161 0.19260529 0.090060477 0.091864393 0.39589101 -198.21161 0 2424700 -198.21161 -198.21161 0.03293897 0.049860945 0.049638835 -0.00068286953 -198.21161 0 2424800 -198.21161 -198.21161 0.062722669 0.12957054 0.12853512 -0.069937657 -198.21161 0 2424900 -198.21161 -198.21161 0.069011437 0.13929617 0.13831679 -0.070578646 -198.21161 0 2425000 -198.21161 -198.21161 -0.0046721484 0.028820132 0.02744756 -0.070284138 -198.21161 0 2425100 -198.21161 -198.21161 -0.0074513009 -0.014451317 -0.0098559506 0.0019533643 -198.21161 0 2425200 -198.21161 -198.21161 0.0002537213 0.0037079899 0.0036675933 -0.0066144193 -198.21161 0 2425300 -198.21161 -198.21161 0.0019105936 0.0015772426 -0.00084530664 0.0049998448 -198.21161 0 2425400 -198.21161 -198.21161 -4.1085236e-07 0.00016331116 0.00019206398 -0.00035660769 -198.21161 0 2425500 -198.21161 -198.21161 -1.2605603e-07 -8.929299e-07 5.6081534e-07 -4.6053529e-08 -198.21161 0 2425600 -198.21161 -198.21161 -1.2043497e-10 5.6741709e-09 4.923681e-09 -1.0959157e-08 -198.21161 0 2425700 -198.21161 -198.21161 -2.9323659e-08 -6.3126676e-09 -4.0043011e-08 -4.1615297e-08 -198.21161 0 2425750 -198.21161 -198.21161 -9.7778819e-10 3.8817349e-09 -6.2635926e-09 -5.5150691e-10 -198.21161 0 Loop time of 27.7805 on 1 procs for 1811 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.211568157 -198.21161036 -198.21161036 Force two-norm initial, final = 0.188107 3.49287e-11 Force max component initial, final = 0.138249 2.55132e-11 Final line search alpha, max atom move = 1 2.55132e-11 Iterations, force evaluations = 1811 3622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.335 | 26.335 | 26.335 | 0.0 | 94.80 Neigh | 0.033215 | 0.033215 | 0.033215 | 0.0 | 0.12 Comm | 0.3346 | 0.3346 | 0.3346 | 0.0 | 1.20 Output | 0.0008409 | 0.0008409 | 0.0008409 | 0.0 | 0.00 Modify | 0.0038049 | 0.0038049 | 0.0038049 | 0.0 | 0.01 Other | | 1.073 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 2425750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2425750 -198.19698 -198.19698 5.5021994 -45.313868 34.608078 27.212388 -198.19698 0 2425800 -198.19714 -198.19714 1.767181 3.2118374 2.4612018 -0.3714961 -198.19714 0 2425900 -198.19714 -198.19714 -0.10690497 0.28184747 -0.044723587 -0.55783879 -198.19714 0 2426000 -198.19715 -198.19715 0.2160989 0.24447137 0.33551204 0.06831328 -198.19715 0 2426100 -198.19715 -198.19715 0.10594547 0.21977441 0.18298519 -0.084923203 -198.19715 0 2426200 -198.19715 -198.19715 -0.029531902 -0.086156372 -0.0019132158 -0.00052611719 -198.19715 0 2426300 -198.19715 -198.19715 0.0041592659 -0.0041145478 0.05494157 -0.038349225 -198.19715 0 2426400 -198.19715 -198.19715 0.026241604 0.06024889 0.018052041 0.00042388103 -198.19715 0 2426442 -198.19715 -198.19715 -0.004736131 -0.011990528 -0.0088397523 0.0066218872 -198.19715 0 Loop time of 11.1278 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196982111 -198.197145669 -198.197145669 Force two-norm initial, final = 0.258333 6.70482e-05 Force max component initial, final = 0.184618 4.88683e-05 Final line search alpha, max atom move = 1 4.88683e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.006 | 10.006 | 10.006 | 0.0 | 89.92 Neigh | 0.419 | 0.419 | 0.419 | 0.0 | 3.77 Comm | 0.15827 | 0.15827 | 0.15827 | 0.0 | 1.42 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.01 Other | | 0.5431 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 2426442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2426442 -198.17145 -198.17145 7.332355 -57.89154 34.61913 45.269475 -198.17145 0 2426500 -198.17182 -198.17182 -2.782769 -1.9188585 0.065009181 -6.4944578 -198.17182 0 2426600 -198.17184 -198.17184 0.64201262 1.2374594 1.1172317 -0.42865323 -198.17184 0 2426700 -198.17185 -198.17185 0.32368319 -0.19193235 0.20891612 0.95406581 -198.17185 0 2426800 -198.17185 -198.17185 -0.025894707 -0.17986419 -0.14697168 0.24915175 -198.17185 0 2426900 -198.17185 -198.17185 0.015205386 -0.0033951782 0.012084807 0.036926529 -198.17185 0 2427000 -198.17185 -198.17185 -0.0018213638 0.015263071 0.0031135794 -0.023840742 -198.17185 0 2427100 -198.17185 -198.17185 0.0054050756 -0.049976202 0.0013702309 0.064821197 -198.17185 0 2427200 -198.17185 -198.17185 0.0032117669 -0.0001445629 0.0098890005 -0.00010913703 -198.17185 0 2427294 -198.17185 -198.17185 0.0019308085 0.0025008782 0.0024394048 0.00085214254 -198.17185 0 Loop time of 13.5469 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 = -198.171448204 -198.171846075 -198.171846075 Force two-norm initial, final = 0.333077 1.59064e-05 Force max component initial, final = 0.235873 1.01938e-05 Final line search alpha, max atom move = 1 1.01938e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.303 | 12.303 | 12.303 | 0.0 | 90.81 Neigh | 0.52082 | 0.52082 | 0.52082 | 0.0 | 3.84 Comm | 0.22481 | 0.22481 | 0.22481 | 0.0 | 1.66 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0017836 | 0.0017836 | 0.0017836 | 0.0 | 0.01 Other | | 0.4966 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 112 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 : 2427294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2427294 -198.13885 -198.13885 8.4631124 -65.475208 34.484775 56.37977 -198.13885 0 2427300 -198.13926 -198.13926 0.21970683 12.427001 2.0395049 -13.807385 -198.13926 0 2427400 -198.13943 -198.13943 0.73301248 0.9364773 -0.028708665 1.2912688 -198.13943 0 2427500 -198.13945 -198.13945 -0.33369831 -0.55950341 -0.38972953 -0.051861986 -198.13945 0 2427600 -198.13945 -198.13945 -0.128962 -0.22601695 -0.23350567 0.07263663 -198.13945 0 2427700 -198.13945 -198.13945 0.26664935 0.28867773 0.081400582 0.42986975 -198.13945 0 2427800 -198.13945 -198.13945 0.21314442 0.10226337 0.44768847 0.089481406 -198.13945 0 2427900 -198.13945 -198.13945 0.019533437 -0.17637546 0.17374218 0.061233591 -198.13945 0 2428000 -198.13945 -198.13945 -0.052797608 -0.032753265 -0.061852065 -0.063787493 -198.13945 0 2428100 -198.13945 -198.13945 -0.014544577 -0.023863541 -0.023009075 0.0032388842 -198.13945 0 2428153 -198.13945 -198.13945 -0.005487543 -0.0026484399 -0.0047113773 -0.0091028118 -198.13945 0 Loop time of 13.7746 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.138851366 -198.139448342 -198.139448342 Force two-norm initial, final = 0.382048 4.66809e-05 Force max component initial, final = 0.266789 3.70855e-05 Final line search alpha, max atom move = 1 3.70855e-05 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.51 | 12.51 | 12.51 | 0.0 | 90.82 Neigh | 0.56197 | 0.56197 | 0.56197 | 0.0 | 4.08 Comm | 0.20012 | 0.20012 | 0.20012 | 0.0 | 1.45 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.0018265 | 0.0018265 | 0.0018265 | 0.0 | 0.01 Other | | 0.4999 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 144 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 : 2428153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2428153 -198.10308 -198.10308 12.887148 -61.131135 33.039984 66.752595 -198.10308 0 2428200 -198.10377 -198.10377 -1.5231695 -2.0108008 0.03915088 -2.5978585 -198.10377 0 2428300 -198.10381 -198.10381 0.10437789 -0.60925985 -0.50121198 1.4236055 -198.10381 0 2428400 -198.10381 -198.10381 0.1177299 0.0011624699 0.042607452 0.30941979 -198.10381 0 2428500 -198.10381 -198.10381 -0.0029473976 0.054080613 0.020903004 -0.08382581 -198.10381 0 2428600 -198.10381 -198.10381 -0.0083779725 -0.00010428696 0.0037493803 -0.028779011 -198.10381 0 2428700 -198.10381 -198.10381 0.0004667007 -0.00070051901 -0.00080938256 0.0029100037 -198.10381 0 2428800 -198.10381 -198.10381 0.0022279742 0.0077078829 -0.005295284 0.0042713236 -198.10381 0 2428900 -198.10381 -198.10381 0.00014320281 -0.00066663895 -0.0001849694 0.0012812168 -198.10381 0 2428980 -198.10381 -198.10381 -5.4203458e-05 -2.9821021e-05 -6.8832297e-05 -6.3957058e-05 -198.10381 0 Loop time of 13.4455 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.103083064 -198.103812816 -198.103812816 Force two-norm initial, final = 0.396206 4.31442e-07 Force max component initial, final = 0.272014 2.80459e-07 Final line search alpha, max atom move = 1 2.80459e-07 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.312 | 12.312 | 12.312 | 0.0 | 91.57 Neigh | 0.50153 | 0.50153 | 0.50153 | 0.0 | 3.73 Comm | 0.20733 | 0.20733 | 0.20733 | 0.0 | 1.54 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.00176 | 0.00176 | 0.00176 | 0.0 | 0.01 Other | | 0.4225 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 166 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 : 2428980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2428980 -198.0677 -198.0677 12.120999 -58.169104 29.363774 65.168327 -198.0677 0 2429000 -198.0683 -198.0683 1.2549151 -0.76105774 -0.21275593 4.738559 -198.0683 0 2429100 -198.06838 -198.06838 -2.9007766 -2.6604371 -2.0269485 -4.014944 -198.06838 0 2429200 -198.0684 -198.0684 -0.10245264 0.12806299 0.079629043 -0.51504995 -198.0684 0 2429300 -198.0684 -198.0684 0.18031476 0.031512783 0.035032162 0.47439935 -198.0684 0 2429400 -198.0684 -198.0684 -0.057001048 -0.094436084 -0.084381872 0.0078148126 -198.0684 0 2429500 -198.0684 -198.0684 -0.089991458 -0.2018363 -0.1822934 0.11415533 -198.0684 0 2429600 -198.0684 -198.0684 0.013995828 0.039538896 0.021658499 -0.019209912 -198.0684 0 2429700 -198.0684 -198.0684 5.0566991e-05 0.00092019419 0.0010016698 -0.0017701631 -198.0684 0 2429757 -198.0684 -198.0684 0.0006376613 0.004506044 -0.0010945382 -0.0014985219 -198.0684 0 Loop time of 12.828 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 = -198.067702911 -198.068398925 -198.068398925 Force two-norm initial, final = 0.379235 1.98972e-05 Force max component initial, final = 0.265587 1.83719e-05 Final line search alpha, max atom move = 1 1.83719e-05 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.493 | 11.493 | 11.493 | 0.0 | 89.60 Neigh | 0.68491 | 0.68491 | 0.68491 | 0.0 | 5.34 Comm | 0.23216 | 0.23216 | 0.23216 | 0.0 | 1.81 Output | 0.0085394 | 0.0085394 | 0.0085394 | 0.0 | 0.07 Modify | 0.0016413 | 0.0016413 | 0.0016413 | 0.0 | 0.01 Other | | 0.4075 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 205 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2429757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2429757 -198.10546 -198.10546 -12.271871 3.5878555 26.576819 -66.980289 -198.10546 0 2429800 -198.10608 -198.10608 -7.6837362 -11.883059 -10.435583 -0.73256653 -198.10608 0 2429900 -198.10616 -198.10616 -0.78007803 2.0478221 -0.81422761 -3.5738286 -198.10616 0 2430000 -198.10618 -198.10618 2.3463527 2.7075388 2.3022697 2.0292497 -198.10618 0 2430100 -198.10619 -198.10619 0.38310703 0.57467278 0.49334441 0.081303899 -198.10619 0 2430200 -198.10619 -198.10619 0.19324925 0.26335551 0.25389792 0.062494316 -198.10619 0 2430300 -198.10619 -198.10619 0.014200659 0.0049601716 0.0068565424 0.030785263 -198.10619 0 2430400 -198.10619 -198.10619 -0.011435752 0.0092629193 -0.052995927 0.0094257517 -198.10619 0 2430500 -198.10619 -198.10619 7.3802838e-05 0.0029406647 -0.0052877757 0.0025685195 -198.10619 0 2430600 -198.10619 -198.10619 -0.0086021361 -0.0037965162 -0.0015896693 -0.020420223 -198.10619 0 2430700 -198.10619 -198.10619 -0.010091182 -0.0085936599 -0.014418435 -0.0072614509 -198.10619 0 2430800 -198.10619 -198.10619 0.0020533781 -0.0026644395 0.0039044708 0.0049201029 -198.10619 0 2430900 -198.10619 -198.10619 -1.583211e-05 5.9427462e-05 -6.934725e-05 -3.7576541e-05 -198.10619 0 2431000 -198.10619 -198.10619 -1.4506078e-06 -1.4184455e-06 -1.7100216e-06 -1.2233562e-06 -198.10619 0 2431100 -198.10619 -198.10619 6.6563509e-10 6.0944069e-09 -6.1265392e-09 2.0290375e-09 -198.10619 0 2431200 -198.10619 -198.10619 -6.1168048e-11 -9.0855284e-10 2.8753532e-10 4.3751338e-10 -198.10619 0 2431292 -198.10619 -198.10619 -7.5450715e-10 -2.3751448e-09 -6.6795472e-10 7.7957812e-10 -198.10619 0 Loop time of 25.4426 on 1 procs for 1535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.105462441 -198.106191248 -198.106191248 Force two-norm initial, final = 0.298982 1.0573e-11 Force max component initial, final = 0.273003 9.67988e-12 Final line search alpha, max atom move = 1 9.67988e-12 Iterations, force evaluations = 1535 3070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.303 | 22.303 | 22.303 | 0.0 | 87.66 Neigh | 1.6985 | 1.6985 | 1.6985 | 0.0 | 6.68 Comm | 0.43434 | 0.43434 | 0.43434 | 0.0 | 1.71 Output | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.00 Modify | 0.0031769 | 0.0031769 | 0.0031769 | 0.0 | 0.01 Other | | 1.003 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 412 Dangerous builds = 335 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2431292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2431292 -198.07555 -198.07555 10.318696 -52.555792 27.623795 55.888085 -198.07555 0 2431300 -198.07589 -198.07589 0.79330685 -4.5562447 4.3038753 2.6322899 -198.07589 0 2431400 -198.07605 -198.07605 -0.35973729 0.78565328 2.5941646 -4.4590297 -198.07605 0 2431500 -198.07606 -198.07606 -0.9273288 -1.495025 -1.3401597 0.053198283 -198.07606 0 2431600 -198.07606 -198.07606 -0.019339228 -0.014293998 0.0018954278 -0.045619113 -198.07606 0 2431700 -198.07606 -198.07606 -0.30863155 -0.30146054 -0.3472743 -0.27715983 -198.07606 0 2431800 -198.07606 -198.07606 -0.0099852049 -0.0094549441 -0.014801233 -0.0056994377 -198.07606 0 2431900 -198.07606 -198.07606 -0.0047119685 -0.0088955022 -0.0058561456 0.00061574233 -198.07606 0 2432000 -198.07606 -198.07606 4.3070161e-07 3.0969095e-06 -6.139575e-06 4.3347703e-06 -198.07606 0 2432100 -198.07606 -198.07606 3.988495e-09 9.9974684e-09 -2.2452147e-09 4.2132315e-09 -198.07606 0 2432200 -198.07606 -198.07606 4.0292914e-10 5.4317077e-09 3.3537196e-10 -4.5582922e-09 -198.07606 0 2432300 -198.07606 -198.07606 6.0331628e-09 6.1440204e-09 -2.8259135e-09 1.4781382e-08 -198.07606 0 2432400 -198.07606 -198.07606 -4.9976446e-10 -7.0896094e-10 -2.7949788e-10 -5.1083457e-10 -198.07606 0 2432446 -198.07606 -198.07606 -6.7103687e-11 -2.2491023e-09 -1.5750263e-09 3.6228175e-09 -198.07606 0 Loop time of 18.5899 on 1 procs for 1154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.075548085 -198.076057567 -198.076057567 Force two-norm initial, final = 0.335283 1.85567e-11 Force max component initial, final = 0.227764 1.47626e-11 Final line search alpha, max atom move = 1 1.47626e-11 Iterations, force evaluations = 1154 2307 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.96 | 16.96 | 16.96 | 0.0 | 91.23 Neigh | 0.60478 | 0.60478 | 0.60478 | 0.0 | 3.25 Comm | 0.32213 | 0.32213 | 0.32213 | 0.0 | 1.73 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.0024707 | 0.0024707 | 0.0024707 | 0.0 | 0.01 Other | | 0.6997 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 170 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2432446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2432446 -198.05055 -198.05055 9.7015611 -41.21263 22.329466 47.987847 -198.05055 0 2432500 -198.05088 -198.05088 1.5212568 3.068136 3.4736975 -1.9780631 -198.05088 0 2432600 -198.0509 -198.0509 -3.0077088 -3.2346661 -4.4247155 -1.3637449 -198.0509 0 2432700 -198.05091 -198.05091 0.44033975 0.30465652 0.92801856 0.088344168 -198.05091 0 2432800 -198.05091 -198.05091 -0.013834067 -0.021697436 -0.065568218 0.045763452 -198.05091 0 2432900 -198.05091 -198.05091 0.07450383 0.014554679 0.058219689 0.15073712 -198.05091 0 2433000 -198.05091 -198.05091 -0.0074884257 -0.0069051949 -0.0082934602 -0.0072666222 -198.05091 0 2433100 -198.05091 -198.05091 -3.7741293e-06 -4.1077075e-05 -1.9477082e-05 4.9231769e-05 -198.05091 0 2433152 -198.05091 -198.05091 5.1179375e-08 8.3044013e-08 -1.527426e-07 2.2323671e-07 -198.05091 0 Loop time of 11.4214 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.050548977 -198.050908795 -198.050908795 Force two-norm initial, final = 0.275945 1.78588e-08 Force max component initial, final = 0.195587 3.69707e-09 Final line search alpha, max atom move = 0.5 1.84853e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.011 | 10.011 | 10.011 | 0.0 | 87.65 Neigh | 0.61678 | 0.61678 | 0.61678 | 0.0 | 5.40 Comm | 0.26887 | 0.26887 | 0.26887 | 0.0 | 2.35 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0014908 | 0.0014908 | 0.0014908 | 0.0 | 0.01 Other | | 0.5229 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 129 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 : 2433152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2433152 -198.0324 -198.0324 7.9238892 -28.795992 16.299477 36.268183 -198.0324 0 2433200 -198.03258 -198.03258 -5.1954848 -4.6843562 -5.9444502 -4.9576479 -198.03258 0 2433300 -198.03259 -198.03259 -0.39969899 0.65366245 -0.344869 -1.5078904 -198.03259 0 2433400 -198.0326 -198.0326 0.30110878 0.37889457 -0.43520884 0.95964062 -198.0326 0 2433500 -198.0326 -198.0326 0.1278176 0.076869518 0.11954612 0.18703717 -198.0326 0 2433600 -198.0326 -198.0326 0.059287085 0.074469146 0.049071012 0.054321097 -198.0326 0 2433700 -198.0326 -198.0326 0.00080005887 0.0091056074 0.011952181 -0.018657612 -198.0326 0 2433800 -198.0326 -198.0326 -0.0023198578 -0.0079247933 -0.00073629623 0.001701516 -198.0326 0 2433900 -198.0326 -198.0326 2.7360007e-05 0.00026059212 -0.0011651478 0.0009866357 -198.0326 0 2433923 -198.0326 -198.0326 4.5969352e-07 2.220178e-06 2.5347083e-08 -8.6644451e-07 -198.0326 0 Loop time of 12.3847 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.032402527 -198.032599169 -198.032599169 Force two-norm initial, final = 0.201981 2.63883e-07 Force max component initial, final = 0.147834 5.90279e-08 Final line search alpha, max atom move = 0.5 2.95139e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.168 | 11.168 | 11.168 | 0.0 | 90.18 Neigh | 0.61659 | 0.61659 | 0.61659 | 0.0 | 4.98 Comm | 0.14693 | 0.14693 | 0.14693 | 0.0 | 1.19 Output | 0.00036263 | 0.00036263 | 0.00036263 | 0.0 | 0.00 Modify | 0.0016441 | 0.0016441 | 0.0016441 | 0.0 | 0.01 Other | | 0.4513 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 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 : 2433923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2433923 -198.02226 -198.02226 3.9605032 -16.048048 8.2784217 19.651136 -198.02226 0 2434000 -198.02232 -198.02232 -0.27542653 -0.22915341 -0.36963914 -0.22748705 -198.02232 0 2434100 -198.02233 -198.02233 -0.18381563 -0.064151791 -0.049452597 -0.4378425 -198.02233 0 2434200 -198.02233 -198.02233 -0.0359571 0.21930815 0.18535487 -0.51253432 -198.02233 0 2434300 -198.02233 -198.02233 0.03841712 0.10381281 0.078046802 -0.066608254 -198.02233 0 2434400 -198.02233 -198.02233 -0.0016433647 0.01506782 0.0055708295 -0.025568744 -198.02233 0 2434500 -198.02233 -198.02233 -0.0070746444 -0.0097614625 -0.014235098 0.0027726269 -198.02233 0 2434600 -198.02233 -198.02233 -0.011671625 -0.026218049 -0.019294441 0.010497614 -198.02233 0 2434700 -198.02233 -198.02233 -0.0015487834 -0.0034608797 0.0016094584 -0.0027949289 -198.02233 0 2434771 -198.02233 -198.02233 0.0046422789 0.0071120847 0.006293292 0.00052146011 -198.02233 0 Loop time of 13.1689 on 1 procs for 848 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.022264317 -198.022327027 -198.022327027 Force two-norm initial, final = 0.109892 4.02735e-05 Force max component initial, final = 0.0801069 2.89955e-05 Final line search alpha, max atom move = 1 2.89955e-05 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.264 | 12.264 | 12.264 | 0.0 | 93.12 Neigh | 0.18781 | 0.18781 | 0.18781 | 0.0 | 1.43 Comm | 0.1573 | 0.1573 | 0.1573 | 0.0 | 1.19 Output | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.00 Modify | 0.00175 | 0.00175 | 0.00175 | 0.0 | 0.01 Other | | 0.5582 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 2434771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2434771 -198.02087 -198.02087 0.94202288 -2.4555317 1.0116548 4.2699455 -198.02087 0 2434800 -198.02088 -198.02088 -1.2353595 -2.2661037 -0.84213818 -0.59783652 -198.02088 0 2434900 -198.02088 -198.02088 -0.063163315 -0.10392748 -0.10534122 0.019778754 -198.02088 0 2435000 -198.02088 -198.02088 0.036638113 0.13419358 0.090684384 -0.11496363 -198.02088 0 2435100 -198.02088 -198.02088 0.082514363 0.15369129 0.14009497 -0.04624317 -198.02088 0 2435200 -198.02088 -198.02088 -0.020395127 -0.020059486 -0.019464239 -0.021661655 -198.02088 0 2435300 -198.02088 -198.02088 -0.0032731907 -9.8064679e-05 -0.0065991674 -0.0031223401 -198.02088 0 2435400 -198.02088 -198.02088 0.00033901268 0.00026658763 0.00047831266 0.00027213774 -198.02088 0 2435489 -198.02088 -198.02088 -2.9004946e-05 -2.6641817e-05 -3.169386e-05 -2.8679162e-05 -198.02088 0 Loop time of 11.0174 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.020873508 -198.020878955 -198.020878955 Force two-norm initial, final = 0.0209853 7.08325e-07 Force max component initial, final = 0.0174069 1.47209e-07 Final line search alpha, max atom move = 0.5 7.36046e-08 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 94.22 Neigh | 0.027531 | 0.027531 | 0.027531 | 0.0 | 0.25 Comm | 0.18068 | 0.18068 | 0.18068 | 0.0 | 1.64 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0015152 | 0.0015152 | 0.0015152 | 0.0 | 0.01 Other | | 0.4264 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2435489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2435489 -198.02833 -198.02833 -4.6404812 10.171746 -7.1785455 -16.914644 -198.02833 0 2435500 -198.02835 -198.02835 1.5605592 2.5360642 2.3059034 -0.16028991 -198.02835 0 2435600 -198.02836 -198.02836 -0.38690255 -0.47513 -1.2004831 0.51490545 -198.02836 0 2435700 -198.02836 -198.02836 0.71526377 0.62938398 1.0393492 0.47705811 -198.02836 0 2435800 -198.02836 -198.02836 0.043183279 0.032625797 0.0053208866 0.091603154 -198.02836 0 2435900 -198.02836 -198.02836 0.029182763 0.0066800555 0.073861357 0.0070068759 -198.02836 0 2436000 -198.02836 -198.02836 0.0044569895 0.0082971853 0.00055512161 0.0045186617 -198.02836 0 2436100 -198.02836 -198.02836 0.0014877678 -0.0033602544 0.0054996967 0.0023238612 -198.02836 0 2436200 -198.02836 -198.02836 -0.00060432299 -0.012885494 0.011390608 -0.00031808263 -198.02836 0 2436300 -198.02836 -198.02836 3.5240186e-05 -9.7092986e-05 -3.9561862e-05 0.0002423754 -198.02836 0 2436400 -198.02836 -198.02836 3.2074316e-08 1.1453511e-08 5.9000076e-08 2.5769361e-08 -198.02836 0 2436500 -198.02836 -198.02836 3.4219811e-09 1.1231539e-08 8.0095954e-09 -8.9751911e-09 -198.02836 0 2436600 -198.02836 -198.02836 -2.6214386e-09 -1.0358337e-10 -8.6473823e-09 8.8664982e-10 -198.02836 0 2436603 -198.02836 -198.02836 -2.8465434e-09 -3.8672901e-09 -1.0426243e-09 -3.6297159e-09 -198.02836 0 Loop time of 17.2206 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.028327729 -198.028364324 -198.028364324 Force two-norm initial, final = 0.086359 2.41259e-11 Force max component initial, final = 0.0689549 1.5764e-11 Final line search alpha, max atom move = 1 1.5764e-11 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.246 | 16.246 | 16.246 | 0.0 | 94.34 Neigh | 0.12832 | 0.12832 | 0.12832 | 0.0 | 0.75 Comm | 0.24005 | 0.24005 | 0.24005 | 0.0 | 1.39 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.00 Modify | 0.0024042 | 0.0024042 | 0.0024042 | 0.0 | 0.01 Other | | 0.6029 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2436603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2436603 -198.0441 -198.0441 -6.1443469 23.786943 -12.790926 -29.429058 -198.0441 0 2436700 -198.04423 -198.04423 -0.80437087 0.16666556 -2.5838893 0.0041111043 -198.04423 0 2436800 -198.04423 -198.04423 0.052008245 0.020198752 0.02121979 0.11460619 -198.04423 0 2436900 -198.04423 -198.04423 0.061117176 0.096486908 0.01868542 0.0681792 -198.04423 0 2437000 -198.04423 -198.04423 0.012121198 0.022190729 -0.0051355106 0.019308375 -198.04423 0 2437100 -198.04423 -198.04423 0.022912017 0.013123136 0.029956253 0.025656661 -198.04423 0 2437200 -198.04423 -198.04423 0.01021579 0.0075466024 0.015005273 0.0080954957 -198.04423 0 2437300 -198.04423 -198.04423 0.0078318196 0.0041307577 0.0048936943 0.014471007 -198.04423 0 2437400 -198.04423 -198.04423 5.0924813e-06 -1.2551315e-05 2.518943e-05 2.639329e-06 -198.04423 0 2437500 -198.04423 -198.04423 1.8830255e-05 -2.8689396e-05 7.759024e-05 7.5899212e-06 -198.04423 0 2437506 -198.04423 -198.04423 7.8557571e-06 -7.5423806e-06 -9.0701578e-06 4.017981e-05 -198.04423 0 Loop time of 14.1319 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.044097092 -198.044232334 -198.044232334 Force two-norm initial, final = 0.164413 1.76648e-07 Force max component initial, final = 0.119967 1.638e-07 Final line search alpha, max atom move = 1 1.638e-07 Iterations, force evaluations = 903 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.086 | 13.086 | 13.086 | 0.0 | 92.60 Neigh | 0.27458 | 0.27458 | 0.27458 | 0.0 | 1.94 Comm | 0.26827 | 0.26827 | 0.26827 | 0.0 | 1.90 Output | 0.012596 | 0.012596 | 0.012596 | 0.0 | 0.09 Modify | 0.0018756 | 0.0018756 | 0.0018756 | 0.0 | 0.01 Other | | 0.4885 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 58 Dangerous builds = 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 : 2437506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2437506 -198.06713 -198.06713 -8.7469626 36.914644 -19.120928 -44.034604 -198.06713 0 2437600 -198.06741 -198.06741 0.13901822 1.8883455 -0.36608333 -1.1052076 -198.06741 0 2437700 -198.06742 -198.06742 0.90340944 1.0683559 -0.12255266 1.764425 -198.06742 0 2437800 -198.06742 -198.06742 -0.20627312 -0.47292731 -0.14052703 -0.0053650097 -198.06742 0 2437900 -198.06742 -198.06742 0.038397173 0.024511451 0.036113056 0.054567011 -198.06742 0 2438000 -198.06742 -198.06742 0.06440073 0.049897644 0.042468626 0.10083592 -198.06742 0 2438100 -198.06742 -198.06742 0.0098020974 0.014569269 0.0129305 0.0019065233 -198.06742 0 2438191 -198.06742 -198.06742 -0.0050611043 -0.0063561697 -0.0026120112 -0.0062151321 -198.06742 0 Loop time of 11.1222 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.067125177 -198.067416964 -198.067416964 Force two-norm initial, final = 0.249061 4.15327e-05 Force max component initial, final = 0.179495 2.5902e-05 Final line search alpha, max atom move = 1 2.5902e-05 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.013 | 10.013 | 10.013 | 0.0 | 90.03 Neigh | 0.51485 | 0.51485 | 0.51485 | 0.0 | 4.63 Comm | 0.17255 | 0.17255 | 0.17255 | 0.0 | 1.55 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0014403 | 0.0014403 | 0.0014403 | 0.0 | 0.01 Other | | 0.4202 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 120 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 : 2438191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2438191 -198.09587 -198.09587 -10.555622 46.314398 -25.097989 -52.883274 -198.09587 0 2438200 -198.09617 -198.09617 -3.0954446 -3.1095975 -7.0563259 0.87958967 -198.09617 0 2438300 -198.0963 -198.0963 2.7664866 5.0508144 1.0537747 2.1948707 -198.0963 0 2438400 -198.09632 -198.09632 -2.0490485 -3.0900238 -0.86244259 -2.1946792 -198.09632 0 2438500 -198.09632 -198.09632 0.047122668 0.64414032 0.082073762 -0.58484608 -198.09632 0 2438600 -198.09632 -198.09632 0.0089278954 -0.022416371 0.0030383617 0.046161695 -198.09632 0 2438700 -198.09632 -198.09632 0.018560582 0.031207035 0.0013586803 0.023116031 -198.09632 0 2438800 -198.09632 -198.09632 -8.7699292e-05 -7.0844175e-05 -0.00013369113 -5.8562572e-05 -198.09632 0 2438900 -198.09632 -198.09632 -5.9228524e-06 -0.00026549096 0.00049488408 -0.00024716167 -198.09632 0 2439000 -198.09632 -198.09632 -4.3789021e-10 -1.1226324e-11 2.9761363e-09 -4.2785806e-09 -198.09632 0 2439100 -198.09632 -198.09632 -6.6381757e-10 -1.9972831e-09 -2.5426807e-09 2.5485111e-09 -198.09632 0 2439153 -198.09632 -198.09632 -3.9357217e-10 5.9300826e-11 -1.0429495e-09 -1.9706785e-10 -198.09632 0 Loop time of 15.5713 on 1 procs for 962 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.095871911 -198.096323297 -198.096323297 Force two-norm initial, final = 0.307006 5.97755e-12 Force max component initial, final = 0.215547 4.25118e-12 Final line search alpha, max atom move = 1 4.25118e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.988 | 13.988 | 13.988 | 0.0 | 89.83 Neigh | 0.75319 | 0.75319 | 0.75319 | 0.0 | 4.84 Comm | 0.20687 | 0.20687 | 0.20687 | 0.0 | 1.33 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.001971 | 0.001971 | 0.001971 | 0.0 | 0.01 Other | | 0.6205 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 181 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2439153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2439153 -198.12813 -198.12813 -10.841385 55.18072 -30.057488 -57.647387 -198.12813 0 2439200 -198.12866 -198.12866 -0.96398747 5.344725 -7.6686194 -0.56806803 -198.12866 0 2439300 -198.12869 -198.12869 0.32453553 1.5642038 -0.26441705 -0.32618013 -198.12869 0 2439400 -198.1287 -198.1287 -0.15437961 -0.16909839 -0.0022201566 -0.29182027 -198.1287 0 2439500 -198.1287 -198.1287 -0.043132919 -0.043851472 -0.045714754 -0.039832531 -198.1287 0 2439600 -198.1287 -198.1287 -0.0026606273 0.0083275758 0.003440222 -0.01974968 -198.1287 0 2439700 -198.1287 -198.1287 -0.019840675 -0.014967399 -0.029050571 -0.015504056 -198.1287 0 2439800 -198.1287 -198.1287 -0.011055848 -0.0023234782 -0.0036652484 -0.027178816 -198.1287 0 2439845 -198.1287 -198.1287 0.00058643259 0.00066099356 0.0031113018 -0.0020129976 -198.1287 0 Loop time of 11.2903 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.128133671 -198.12870084 -198.12870084 Force two-norm initial, final = 0.350548 1.55406e-05 Force max component initial, final = 0.234941 1.26812e-05 Final line search alpha, max atom move = 1 1.26812e-05 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.032 | 10.032 | 10.032 | 0.0 | 88.85 Neigh | 0.58482 | 0.58482 | 0.58482 | 0.0 | 5.18 Comm | 0.23356 | 0.23356 | 0.23356 | 0.0 | 2.07 Output | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.00 Modify | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.01 Other | | 0.4386 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 2439845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2439845 -198.161 -198.161 -10.647995 60.483885 -34.379514 -58.048356 -198.161 0 2439900 -198.16157 -198.16157 -1.9952653 -2.0729577 -1.4985004 -2.4143377 -198.16157 0 2440000 -198.1616 -198.1616 0.32544645 0.31665797 0.15401898 0.50566241 -198.1616 0 2440100 -198.1616 -198.1616 0.017890877 0.15957731 0.11362248 -0.21952716 -198.1616 0 2440200 -198.1616 -198.1616 -0.0027087036 -0.028661634 0.0068157855 0.013719738 -198.1616 0 2440300 -198.1616 -198.1616 -0.03667308 -0.036373025 -0.045146555 -0.02849966 -198.1616 0 2440400 -198.1616 -198.1616 -0.007760159 -0.0030118098 -0.0056295797 -0.014639088 -198.1616 0 2440500 -198.1616 -198.1616 1.974328e-05 0.00037182684 0.0075967059 -0.0079093029 -198.1616 0 2440585 -198.1616 -198.1616 -3.9780346e-06 -9.7648533e-05 9.245928e-05 -6.7448512e-06 -198.1616 0 Loop time of 12.1086 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.160997957 -198.161598372 -198.161598372 Force two-norm initial, final = 0.372171 9.9675e-07 Force max component initial, final = 0.246476 3.97745e-07 Final line search alpha, max atom move = 1 3.97745e-07 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.705 | 10.705 | 10.705 | 0.0 | 88.41 Neigh | 0.6984 | 0.6984 | 0.6984 | 0.0 | 5.77 Comm | 0.19295 | 0.19295 | 0.19295 | 0.0 | 1.59 Output | 0.00031042 | 0.00031042 | 0.00031042 | 0.0 | 0.00 Modify | 0.0015473 | 0.0015473 | 0.0015473 | 0.0 | 0.01 Other | | 0.5105 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 160 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 : 2440585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2440585 -198.19103 -198.19103 -9.8534529 59.937218 -38.141576 -51.356001 -198.19103 0 2440600 -198.19144 -198.19144 3.1828868 5.2783716 3.1627839 1.1075049 -198.19144 0 2440700 -198.19154 -198.19154 -1.2536046 -0.91177645 -1.5482695 -1.3007678 -198.19154 0 2440800 -198.19155 -198.19155 -0.18090484 0.60417061 -0.44891088 -0.69797425 -198.19155 0 2440900 -198.19155 -198.19155 0.085997845 -0.0038134173 -0.010659357 0.27246631 -198.19155 0 2441000 -198.19155 -198.19155 -0.022859383 -0.018417829 -0.018436878 -0.031723444 -198.19155 0 2441100 -198.19155 -198.19155 -0.037020357 -0.031961391 -0.081423836 0.0023241564 -198.19155 0 2441200 -198.19155 -198.19155 -0.0018325283 -0.0029303489 -0.0038842431 0.001317007 -198.19155 0 2441300 -198.19155 -198.19155 -0.0016476494 -0.00070150532 -0.0021079625 -0.0021334802 -198.19155 0 2441400 -198.19155 -198.19155 -0.0025003945 -0.0047063176 -0.0015646425 -0.0012302233 -198.19155 0 2441500 -198.19155 -198.19155 -0.0021043646 -0.0025250572 -0.0036964351 -9.1601387e-05 -198.19155 0 2441600 -198.19155 -198.19155 -9.6726015e-05 -0.00013978588 -0.00016114042 1.0748255e-05 -198.19155 0 2441675 -198.19155 -198.19155 3.9540112e-08 -1.4784844e-06 -1.4985683e-06 3.0956731e-06 -198.19155 0 Loop time of 17.3698 on 1 procs for 1090 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.191027376 -198.191548195 -198.191548195 Force two-norm initial, final = 0.359739 1.39249e-07 Force max component initial, final = 0.244225 3.29693e-08 Final line search alpha, max atom move = 0.5 1.64846e-08 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.78 | 15.78 | 15.78 | 0.0 | 90.85 Neigh | 0.49372 | 0.49372 | 0.49372 | 0.0 | 2.84 Comm | 0.37198 | 0.37198 | 0.37198 | 0.0 | 2.14 Output | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 0.00 Modify | 0.010481 | 0.010481 | 0.010481 | 0.0 | 0.06 Other | | 0.7131 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 140 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2441675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2441675 -198.21449 -198.21449 -6.6596509 59.189948 -39.142912 -40.025989 -198.21449 0 2441700 -198.21478 -198.21478 -2.155142 -1.912968 -3.1296703 -1.4227877 -198.21478 0 2441800 -198.21483 -198.21483 1.2568061 3.2643702 2.942517 -2.436469 -198.21483 0 2441900 -198.21484 -198.21484 0.68382318 0.46874556 0.43370531 1.1490187 -198.21484 0 2442000 -198.21484 -198.21484 0.18070922 0.080684323 0.10354146 0.35790187 -198.21484 0 2442100 -198.21484 -198.21484 0.027398072 0.0050359366 -0.025014091 0.10217237 -198.21484 0 2442200 -198.21484 -198.21484 -0.15723299 -0.17557585 -0.031914831 -0.26420828 -198.21484 0 2442300 -198.21484 -198.21484 0.00052893222 -0.00084005247 0.00022359396 0.0022032552 -198.21484 0 2442400 -198.21484 -198.21484 -0.0053639188 -0.010211597 -0.0056847387 -0.00019542085 -198.21484 0 2442500 -198.21484 -198.21484 -6.9031632e-07 7.4297759e-06 8.4206391e-06 -1.7921364e-05 -198.21484 0 2442600 -198.21484 -198.21484 -2.4408464e-07 -1.2651528e-07 -4.3135713e-07 -1.743815e-07 -198.21484 0 2442700 -198.21484 -198.21484 -5.1827764e-08 9.4944864e-08 -2.6488027e-07 1.4452109e-08 -198.21484 0 2442800 -198.21484 -198.21484 1.242899e-08 2.7255814e-09 2.8363032e-08 6.198356e-09 -198.21484 0 2442900 -198.21484 -198.21484 -1.2457445e-10 -5.9416748e-11 -1.6159477e-10 -1.5271184e-10 -198.21484 0 2442927 -198.21484 -198.21484 4.3232981e-11 -2.0884459e-10 3.2240606e-12 3.3531947e-10 -198.21484 0 Loop time of 19.7368 on 1 procs for 1252 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.214490559 -198.214835771 -198.214835771 Force two-norm initial, final = 0.333617 1.73007e-12 Force max component initial, final = 0.241157 1.36633e-12 Final line search alpha, max atom move = 1 1.36633e-12 Iterations, force evaluations = 1252 2503 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.284 | 18.284 | 18.284 | 0.0 | 92.64 Neigh | 0.43782 | 0.43782 | 0.43782 | 0.0 | 2.22 Comm | 0.32165 | 0.32165 | 0.32165 | 0.0 | 1.63 Output | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.00 Modify | 0.0026343 | 0.0026343 | 0.0026343 | 0.0 | 0.01 Other | | 0.6901 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 98 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 : 2442927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2442927 -198.22755 -198.22755 -4.0421848 50.943704 -40.078677 -22.991581 -198.22755 0 2443000 -198.22769 -198.22769 -0.19943873 -0.95975913 -0.82218947 1.1836324 -198.22769 0 2443100 -198.2277 -198.2277 0.72563224 0.46656763 0.924821 0.78550809 -198.2277 0 2443200 -198.2277 -198.2277 -0.15099853 -0.27378987 -0.083376694 -0.095829014 -198.2277 0 2443300 -198.2277 -198.2277 -0.30332711 -0.043918559 -0.051626867 -0.81443591 -198.2277 0 2443400 -198.2277 -198.2277 0.12721368 0.24958673 0.24703794 -0.11498364 -198.2277 0 2443500 -198.2277 -198.2277 0.058665095 0.11982883 0.11859148 -0.062425026 -198.2277 0 2443600 -198.2277 -198.2277 0.041813714 0.087051291 0.086111697 -0.047721847 -198.2277 0 2443700 -198.2277 -198.2277 0.083529087 0.059812922 0.045134607 0.14563973 -198.2277 0 2443800 -198.2277 -198.2277 -0.043559156 -0.064012287 -0.06383978 -0.0028253996 -198.2277 0 2443900 -198.2277 -198.2277 0.0038637126 -0.00041422921 0.0016107151 0.010394652 -198.2277 0 2444000 -198.2277 -198.2277 0.00070694787 0.00086786943 0.00055953794 0.00069343623 -198.2277 0 2444100 -198.2277 -198.2277 7.3348774e-05 -0.00010753728 -0.00017340378 0.00050098738 -198.2277 0 2444168 -198.2277 -198.2277 5.7460188e-05 4.5189083e-05 0.00010320119 2.399029e-05 -198.2277 0 Loop time of 19.3704 on 1 procs for 1241 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.227548744 -198.227700906 -198.227700906 Force two-norm initial, final = 0.280862 4.71182e-07 Force max component initial, final = 0.207546 4.20543e-07 Final line search alpha, max atom move = 1 4.20543e-07 Iterations, force evaluations = 1241 2481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.949 | 17.949 | 17.949 | 0.0 | 92.66 Neigh | 0.22066 | 0.22066 | 0.22066 | 0.0 | 1.14 Comm | 0.37516 | 0.37516 | 0.37516 | 0.0 | 1.94 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.010772 | 0.010772 | 0.010772 | 0.0 | 0.06 Other | | 0.8146 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 60 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2444168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2444168 -198.22693 -198.22693 1.3997942 40.225255 -37.895798 1.8699259 -198.22693 0 2444200 -198.22698 -198.22698 -0.19551221 0.068083213 -0.57361855 -0.081001306 -198.22698 0 2444300 -198.22698 -198.22698 0.12534667 0.16281717 0.17042966 0.042793189 -198.22698 0 2444400 -198.22698 -198.22698 -0.015451324 0.00026015315 0.0017716623 -0.048385788 -198.22698 0 2444500 -198.22698 -198.22698 -0.29737754 -0.068802759 -0.52836813 -0.29496174 -198.22698 0 2444600 -198.22698 -198.22698 -0.0058783506 -0.012784749 0.028213947 -0.033064249 -198.22698 0 2444700 -198.22698 -198.22698 0.017395186 0.027319037 0.026089309 -0.0012227891 -198.22698 0 2444800 -198.22698 -198.22698 0.0034664205 0.0018520585 0.004025177 0.0045220261 -198.22698 0 2444900 -198.22698 -198.22698 0.0030766884 0.0035352899 0.0033644666 0.0023303088 -198.22698 0 2444992 -198.22698 -198.22698 7.0323159e-05 0.00011229928 3.7634286e-05 6.1035916e-05 -198.22698 0 Loop time of 12.6031 on 1 procs for 824 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.226927803 -198.226979453 -198.226979453 Force two-norm initial, final = 0.22535 5.43825e-07 Force max component initial, final = 0.163873 4.57396e-07 Final line search alpha, max atom move = 1 4.57396e-07 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.838 | 11.838 | 11.838 | 0.0 | 93.93 Neigh | 0.039877 | 0.039877 | 0.039877 | 0.0 | 0.32 Comm | 0.14311 | 0.14311 | 0.14311 | 0.0 | 1.14 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0017791 | 0.0017791 | 0.0017791 | 0.0 | 0.01 Other | | 0.5797 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 2444992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2444992 -198.21072 -198.21072 4.1148811 22.606891 -35.808939 25.546692 -198.21072 0 2445000 -198.21083 -198.21083 0.39380276 0.71735227 -1.0155239 1.4795799 -198.21083 0 2445100 -198.21087 -198.21087 0.22533867 -0.091522413 0.2066374 0.56090101 -198.21087 0 2445200 -198.21087 -198.21087 -0.17149637 -0.3742431 -0.32297556 0.18272956 -198.21087 0 2445300 -198.21087 -198.21087 -0.012965229 -0.058581191 -0.056774092 0.076459596 -198.21087 0 2445400 -198.21087 -198.21087 0.023695609 0.011616553 0.024349797 0.035120478 -198.21087 0 2445500 -198.21087 -198.21087 0.0011212415 -0.0018791204 0.003438619 0.0018042258 -198.21087 0 2445600 -198.21087 -198.21087 0.005635013 0.015818814 -0.019735945 0.02082217 -198.21087 0 2445700 -198.21087 -198.21087 -0.00028463523 1.2603748e-06 -0.00032506372 -0.00053010234 -198.21087 0 2445800 -198.21087 -198.21087 5.7547189e-07 2.9269987e-06 -2.0452466e-06 8.4466358e-07 -198.21087 0 2445882 -198.21087 -198.21087 -7.6764058e-10 -3.9476837e-10 -8.3320802e-10 -1.0749453e-09 -198.21087 0 Loop time of 13.9899 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.210719525 -198.210870952 -198.210870952 Force two-norm initial, final = 0.202896 4.2257e-11 Force max component initial, final = 0.145897 9.21101e-12 Final line search alpha, max atom move = 1 9.21101e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.872 | 12.872 | 12.872 | 0.0 | 92.01 Neigh | 0.29097 | 0.29097 | 0.29097 | 0.0 | 2.08 Comm | 0.23695 | 0.23695 | 0.23695 | 0.0 | 1.69 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.010046 | 0.010046 | 0.010046 | 0.0 | 0.07 Other | | 0.5799 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 2445882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2445882 -198.17851 -198.17851 11.894005 8.4090419 -31.039902 58.312875 -198.17851 0 2445900 -198.17894 -198.17894 -8.2126388 -11.96071 -9.3212465 -3.3559601 -198.17894 0 2446000 -198.17904 -198.17904 1.3151467 1.3018683 1.8313489 0.81222277 -198.17904 0 2446100 -198.17906 -198.17906 0.029860502 -0.13465485 -0.16801494 0.39225129 -198.17906 0 2446200 -198.17906 -198.17906 -0.20495133 0.17095321 -0.44501246 -0.34079474 -198.17906 0 2446300 -198.17906 -198.17906 -0.087911625 -0.11912008 -0.1474521 0.0028373032 -198.17906 0 2446400 -198.17906 -198.17906 0.051488293 0.099046929 0.10315689 -0.047738939 -198.17906 0 2446500 -198.17906 -198.17906 0.019748885 0.0078248394 0.016338709 0.035083106 -198.17906 0 2446600 -198.17906 -198.17906 0.0035588286 -0.095014998 0.26616371 -0.16047223 -198.17906 0 2446700 -198.17906 -198.17906 -0.030042724 -0.063508552 -0.041790715 0.015171093 -198.17906 0 2446800 -198.17906 -198.17906 1.9777548e-06 -0.0012525356 0.00086587523 0.00039259359 -198.17906 0 2446900 -198.17906 -198.17906 -2.2645967e-07 -2.4305595e-07 -1.9649574e-07 -2.3982731e-07 -198.17906 0 2446910 -198.17906 -198.17906 -4.9338234e-08 -1.6296671e-06 -1.670711e-06 3.1523633e-06 -198.17906 0 Loop time of 16.6802 on 1 procs for 1028 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.178510698 -198.179061582 -198.179061582 Force two-norm initial, final = 0.275356 1.60194e-08 Force max component initial, final = 0.237595 1.28426e-08 Final line search alpha, max atom move = 1 1.28426e-08 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.928 | 14.928 | 14.928 | 0.0 | 89.49 Neigh | 0.80161 | 0.80161 | 0.80161 | 0.0 | 4.81 Comm | 0.22369 | 0.22369 | 0.22369 | 0.0 | 1.34 Output | 0.00050974 | 0.00050974 | 0.00050974 | 0.0 | 0.00 Modify | 0.014411 | 0.014411 | 0.014411 | 0.0 | 0.09 Other | | 0.7123 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 219 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2446910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2446910 -198.13186 -198.13186 16.786733 -9.1907171 -25.791435 85.342351 -198.13186 0 2447000 -198.13297 -198.13297 2.8917669 2.4775803 1.7557589 4.4419613 -198.13297 0 2447100 -198.13299 -198.13299 -2.5788956 -1.0317748 -3.6096395 -3.0952726 -198.13299 0 2447200 -198.13301 -198.13301 0.075423863 0.16016696 0.18367071 -0.11756609 -198.13301 0 2447300 -198.13301 -198.13301 0.080783119 0.076697331 0.082266761 0.083385265 -198.13301 0 2447400 -198.13301 -198.13301 0.10743095 0.067761586 0.089534129 0.16499714 -198.13301 0 2447500 -198.13301 -198.13301 -0.1103612 -0.11725132 -0.12189916 -0.091933133 -198.13301 0 2447600 -198.13301 -198.13301 -0.00019887861 -0.068910283 0.10765989 -0.039346241 -198.13301 0 2447700 -198.13301 -198.13301 -0.0041750716 -0.0097591962 -0.0050823736 0.0023163549 -198.13301 0 2447742 -198.13301 -198.13301 -9.1465024e-05 0.002716619 -0.0023998973 -0.00059111677 -198.13301 0 Loop time of 13.7152 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.131864801 -198.133006794 -198.133006794 Force two-norm initial, final = 0.371545 1.50109e-05 Force max component initial, final = 0.347761 1.10726e-05 Final line search alpha, max atom move = 1 1.10726e-05 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.986 | 11.986 | 11.986 | 0.0 | 87.39 Neigh | 1.0994 | 1.0994 | 1.0994 | 0.0 | 8.02 Comm | 0.22704 | 0.22704 | 0.22704 | 0.0 | 1.66 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0016913 | 0.0016913 | 0.0016913 | 0.0 | 0.01 Other | | 0.4007 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 233 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2447742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2447742 -198.07386 -198.07386 19.526159 -26.551257 -21.295772 106.42551 -198.07386 0 2447800 -198.07544 -198.07544 0.94204156 4.042453 2.5239175 -3.7402458 -198.07544 0 2447900 -198.0756 -198.0756 -0.85932581 0.499548 -3.5154656 0.43794014 -198.0756 0 2448000 -198.07561 -198.07561 -0.3663016 -0.50052061 -0.71262756 0.11424337 -198.07561 0 2448100 -198.07561 -198.07561 0.20381722 0.25400522 0.2151599 0.14228653 -198.07561 0 2448200 -198.07561 -198.07561 -0.17692917 -0.09316833 -0.03222131 -0.40539786 -198.07561 0 2448300 -198.07561 -198.07561 0.054380156 0.053927177 0.029372803 0.079840488 -198.07561 0 2448400 -198.07561 -198.07561 -0.010183132 -0.00833728 -0.012105623 -0.010106492 -198.07561 0 2448500 -198.07561 -198.07561 0.015541844 0.0056565351 0.0030794742 0.037889521 -198.07561 0 2448600 -198.07561 -198.07561 -8.429688e-05 -6.1306885e-05 -0.00014012112 -5.1462635e-05 -198.07561 0 2448700 -198.07561 -198.07561 -4.5189894e-05 -4.8251334e-05 -7.9166411e-05 -8.1519386e-06 -198.07561 0 2448800 -198.07561 -198.07561 -2.7895188e-05 -3.1310375e-06 -1.9242418e-05 -6.1312107e-05 -198.07561 0 2448830 -198.07561 -198.07561 2.9013137e-08 2.3817161e-08 2.1242759e-08 4.1979491e-08 -198.07561 0 Loop time of 17.4764 on 1 procs for 1088 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.073861057 -198.075613105 -198.075613105 Force two-norm initial, final = 0.46333 2.25512e-09 Force max component initial, final = 0.433741 5.49425e-10 Final line search alpha, max atom move = 0.5 2.74713e-10 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.757 | 15.757 | 15.757 | 0.0 | 90.16 Neigh | 0.80778 | 0.80778 | 0.80778 | 0.0 | 4.62 Comm | 0.19112 | 0.19112 | 0.19112 | 0.0 | 1.09 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.00 Modify | 0.01045 | 0.01045 | 0.01045 | 0.0 | 0.06 Other | | 0.7094 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 174 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 : 2448830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2448830 -198.00836 -198.00836 23.355928 -37.514526 -16.083722 123.66603 -198.00836 0 2448900 -198.01051 -198.01051 -2.2866764 -0.41431483 -3.2784853 -3.167229 -198.01051 0 2449000 -198.01059 -198.01059 2.2174461 2.017253 3.5500809 1.0850043 -198.01059 0 2449100 -198.0106 -198.0106 -0.30423643 0.38165282 -0.86033261 -0.4340295 -198.0106 0 2449200 -198.01061 -198.01061 -0.032648149 0.044015689 -0.02714674 -0.1148134 -198.01061 0 2449300 -198.01061 -198.01061 0.080620404 0.01967262 0.018628964 0.20355963 -198.01061 0 2449400 -198.01061 -198.01061 -0.12126091 -0.044489992 -0.058185102 -0.26110764 -198.01061 0 2449500 -198.01061 -198.01061 -0.19478179 -0.094160138 -0.085409022 -0.4047762 -198.01061 0 2449600 -198.01061 -198.01061 0.062612643 0.086288243 0.31182485 -0.21027516 -198.01061 0 2449700 -198.01061 -198.01061 0.063777589 0.15100576 0.11924219 -0.078915182 -198.01061 0 2449800 -198.01061 -198.01061 0.098534156 0.18914787 0.23431717 -0.12786257 -198.01061 0 2449900 -198.01061 -198.01061 -0.094671303 -0.13170283 -0.12125125 -0.031059824 -198.01061 0 2450000 -198.01061 -198.01061 -0.034940989 -0.030155068 0.067211691 -0.14187959 -198.01061 0 2450100 -198.01061 -198.01061 0.047246586 0.15063448 0.16211721 -0.17101193 -198.01061 0 2450200 -198.01061 -198.01061 -0.12868831 -0.079180314 -0.078152167 -0.22873245 -198.01061 0 2450300 -198.01061 -198.01061 0.036468953 0.031230227 0.0089487238 0.069227909 -198.01061 0 2450400 -198.01061 -198.01061 0.034208811 0.031554645 0.032002932 0.039068855 -198.01061 0 2450500 -198.01061 -198.01061 -0.036823129 -0.028836144 -0.037489114 -0.044144128 -198.01061 0 2450600 -198.01061 -198.01061 -0.026540654 -0.021532061 -0.02419083 -0.03389907 -198.01061 0 2450700 -198.01061 -198.01061 0.0035372984 0.012910701 0.011355314 -0.01365412 -198.01061 0 2450800 -198.01061 -198.01061 0.016020762 0.037903957 0.025798612 -0.015640282 -198.01061 0 2450806 -198.01061 -198.01061 -0.0039937474 -0.003879594 -0.0078388208 -0.00026282734 -198.01061 0 Loop time of 31.261 on 1 procs for 1976 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.008358891 -198.010610309 -198.010610309 Force two-norm initial, final = 0.539786 4.00704e-05 Force max component initial, final = 0.5041 3.19553e-05 Final line search alpha, max atom move = 1 3.19553e-05 Iterations, force evaluations = 1976 3952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.609 | 28.609 | 28.609 | 0.0 | 91.52 Neigh | 0.92268 | 0.92268 | 0.92268 | 0.0 | 2.95 Comm | 0.49377 | 0.49377 | 0.49377 | 0.0 | 1.58 Output | 0.0090411 | 0.0090411 | 0.0090411 | 0.0 | 0.03 Modify | 0.0041161 | 0.0041161 | 0.0041161 | 0.0 | 0.01 Other | | 1.222 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 220 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2450806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2450806 -197.93956 -197.93956 23.727308 -49.582414 -11.802626 132.56696 -197.93956 0 2450900 -197.94198 -197.94198 1.1822019 1.0739127 0.94423275 1.5284603 -197.94198 0 2451000 -197.94203 -197.94203 0.24469584 0.58978023 0.40175279 -0.2574455 -197.94203 0 2451100 -197.94204 -197.94204 -0.080904569 -0.38980496 -0.16685809 0.31394934 -197.94204 0 2451200 -197.94204 -197.94204 0.39889448 0.069838397 0.14027124 0.98657381 -197.94204 0 2451300 -197.94204 -197.94204 0.12308431 0.07952706 0.051847246 0.23787864 -197.94204 0 2451400 -197.94205 -197.94205 0.10900764 0.063635488 0.077696592 0.18569085 -197.94205 0 2451500 -197.94205 -197.94205 0.11442637 0.064003048 0.077569133 0.20170692 -197.94205 0 2451600 -197.94205 -197.94205 -0.038118666 -0.032615116 -0.035269865 -0.046471019 -197.94205 0 2451700 -197.94205 -197.94205 -0.090124627 -0.061597717 -0.064850387 -0.14392578 -197.94205 0 2451800 -197.94205 -197.94205 -0.074559209 -0.062609984 -0.067956372 -0.093111271 -197.94205 0 2451900 -197.94205 -197.94205 -0.019573858 -0.022598483 -0.024200478 -0.011922612 -197.94205 0 2452000 -197.94205 -197.94205 0.0015188191 0.012584965 0.0030685357 -0.011097044 -197.94205 0 2452100 -197.94205 -197.94205 -0.0015824078 -0.012312794 0.00032730659 0.0072382643 -197.94205 0 2452200 -197.94205 -197.94205 -0.00025069586 -0.0015726517 0.0008188098 1.7543155e-06 -197.94205 0 2452300 -197.94205 -197.94205 -2.3890098e-06 -2.0718733e-06 -2.6252862e-06 -2.4698699e-06 -197.94205 0 2452400 -197.94205 -197.94205 4.9016994e-07 5.7007182e-07 4.8839805e-07 4.1203995e-07 -197.94205 0 2452500 -197.94205 -197.94205 -6.4197518e-08 -7.8874234e-08 -1.1619132e-07 2.4730011e-09 -197.94205 0 2452600 -197.94205 -197.94205 1.9505405e-08 1.1367804e-08 1.7102664e-08 3.0045747e-08 -197.94205 0 2452685 -197.94205 -197.94205 3.3026594e-10 5.1182666e-10 5.361121e-10 -5.7140941e-11 -197.94205 0 Loop time of 29.7788 on 1 procs for 1879 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.939558851 -197.942045245 -197.942045245 Force two-norm initial, final = 0.588216 3.71268e-12 Force max component initial, final = 0.540419 2.18587e-12 Final line search alpha, max atom move = 1 2.18587e-12 Iterations, force evaluations = 1879 3756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.263 | 27.263 | 27.263 | 0.0 | 91.55 Neigh | 0.95283 | 0.95283 | 0.95283 | 0.0 | 3.20 Comm | 0.43179 | 0.43179 | 0.43179 | 0.0 | 1.45 Output | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.00 Modify | 0.0038857 | 0.0038857 | 0.0038857 | 0.0 | 0.01 Other | | 1.126 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 236 Dangerous builds = 166 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2452685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2452685 -197.87119 -197.87119 24.054657 -52.410963 -9.3677107 133.94264 -197.87119 0 2452700 -197.87318 -197.87318 2.2886183 -5.7879833 0.927916 11.725922 -197.87318 0 2452800 -197.87357 -197.87357 -1.9179058 -4.7630828 -0.048191425 -0.94244328 -197.87357 0 2452900 -197.87364 -197.87364 1.50267 2.0209852 4.4738279 -1.9868031 -197.87364 0 2453000 -197.87366 -197.87366 -0.38937583 -3.0024397 1.2395436 0.59476861 -197.87366 0 2453100 -197.87367 -197.87367 -0.14675092 -0.42338921 0.37299393 -0.38985747 -197.87367 0 2453200 -197.87367 -197.87367 0.21582161 0.12384993 0.095438009 0.4281769 -197.87367 0 2453300 -197.87367 -197.87367 0.15557133 0.063455968 0.067820167 0.33543785 -197.87367 0 2453400 -197.87367 -197.87367 -0.056561205 -0.046431333 -0.044602869 -0.078649412 -197.87367 0 2453500 -197.87367 -197.87367 0.025727714 0.10038658 0.025429141 -0.048632579 -197.87367 0 2453600 -197.87367 -197.87367 -0.078738604 -0.14209404 -0.13382295 0.039701183 -197.87367 0 2453700 -197.87367 -197.87367 -0.039249144 -0.030239012 -0.059147484 -0.028360936 -197.87367 0 2453800 -197.87367 -197.87367 -0.00074396839 -0.0023813825 -0.0025858172 0.0027352945 -197.87367 0 2453900 -197.87367 -197.87367 0.0032172615 0.0057792765 0.0090537587 -0.0051812508 -197.87367 0 2454000 -197.87367 -197.87367 -0.0019059772 -0.0043103601 -0.0029411824 0.001533611 -197.87367 0 2454100 -197.87367 -197.87367 -0.0017929709 -0.002257431 -0.0018701259 -0.0012513557 -197.87367 0 2454200 -197.87367 -197.87367 -0.0046330545 -0.0055266451 -0.004512614 -0.0038599043 -197.87367 0 2454300 -197.87367 -197.87367 -0.0017889791 -0.00065795203 -0.0028121371 -0.0018968481 -197.87367 0 2454327 -197.87367 -197.87367 0.00051217785 0.0009175837 0.0020279096 -0.0014089598 -197.87367 0 Loop time of 26.7155 on 1 procs for 1642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.871194081 -197.873671165 -197.873671165 Force two-norm initial, final = 0.596871 1.43048e-05 Force max component initial, final = 0.546146 8.27016e-06 Final line search alpha, max atom move = 1 8.27016e-06 Iterations, force evaluations = 1642 3284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.826 | 23.826 | 23.826 | 0.0 | 89.18 Neigh | 1.4765 | 1.4765 | 1.4765 | 0.0 | 5.53 Comm | 0.36617 | 0.36617 | 0.36617 | 0.0 | 1.37 Output | 0.00076532 | 0.00076532 | 0.00076532 | 0.0 | 0.00 Modify | 0.011527 | 0.011527 | 0.011527 | 0.0 | 0.04 Other | | 1.035 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 338 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2454327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2454327 -197.80637 -197.80637 21.793298 -54.996453 -6.2059222 126.58227 -197.80637 0 2454400 -197.80849 -197.80849 -0.28761899 -2.7878801 0.11188073 1.8131424 -197.80849 0 2454500 -197.80856 -197.80856 1.0216531 -1.7413801 3.0091277 1.7972117 -197.80856 0 2454600 -197.80858 -197.80858 -0.33363653 -0.36796902 -0.11395416 -0.51898642 -197.80858 0 2454700 -197.80858 -197.80858 0.05362738 0.13060036 0.10024873 -0.069966955 -197.80858 0 2454800 -197.80858 -197.80858 -0.16348262 -0.30496188 -0.28357571 0.098089719 -197.80858 0 2454900 -197.80858 -197.80858 -0.10734674 -0.19121352 -0.21379155 0.08296486 -197.80858 0 2455000 -197.80858 -197.80858 -0.096908024 -0.1919917 -0.17861554 0.07988317 -197.80858 0 2455100 -197.80858 -197.80858 -0.01305757 0.060557999 0.0063658031 -0.10609651 -197.80858 0 2455200 -197.80858 -197.80858 -0.028281922 0.036416744 -0.034148658 -0.087113851 -197.80858 0 2455300 -197.80858 -197.80858 0.00066930087 0.0078480484 -0.002030998 -0.0038091478 -197.80858 0 2455400 -197.80858 -197.80858 2.2846173e-05 3.5937211e-05 -1.9885147e-06 3.4589823e-05 -197.80858 0 2455500 -197.80858 -197.80858 7.6519291e-05 6.6234093e-05 9.1042687e-05 7.2281093e-05 -197.80858 0 2455600 -197.80858 -197.80858 -2.670605e-05 -3.639799e-05 -1.3661585e-05 -3.0058575e-05 -197.80858 0 2455700 -197.80858 -197.80858 1.0847472e-05 6.5008473e-06 1.261417e-05 1.3427398e-05 -197.80858 0 2455800 -197.80858 -197.80858 5.049034e-08 1.5007687e-06 -2.0351513e-06 6.8585364e-07 -197.80858 0 2455900 -197.80858 -197.80858 -5.8647369e-10 -3.4513565e-10 -9.9836827e-10 -4.1591716e-10 -197.80858 0 2456000 -197.80858 -197.80858 1.3493184e-10 4.8199356e-10 3.755606e-10 -4.5275863e-10 -197.80858 0 2456034 -197.80858 -197.80858 3.1702586e-10 9.79806e-10 -2.3614968e-11 -5.1134508e-12 -197.80858 0 Loop time of 27.1783 on 1 procs for 1707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.806366144 -197.808580833 -197.808580833 Force two-norm initial, final = 0.572112 5.85365e-12 Force max component initial, final = 0.516254 3.99807e-12 Final line search alpha, max atom move = 1 3.99807e-12 Iterations, force evaluations = 1707 3412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.747 | 24.747 | 24.747 | 0.0 | 91.05 Neigh | 0.92711 | 0.92711 | 0.92711 | 0.0 | 3.41 Comm | 0.44194 | 0.44194 | 0.44194 | 0.0 | 1.63 Output | 0.0089483 | 0.0089483 | 0.0089483 | 0.0 | 0.03 Modify | 0.0035853 | 0.0035853 | 0.0035853 | 0.0 | 0.01 Other | | 1.05 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 218 Dangerous builds = 145 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2456034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2456034 -197.74758 -197.74758 21.112382 -50.638718 -3.4674614 117.44333 -197.74758 0 2456100 -197.74933 -197.74933 -3.7235803 -5.5051519 -1.7779057 -3.8876832 -197.74933 0 2456200 -197.74939 -197.74939 1.5323192 0.65904496 2.7383629 1.1995496 -197.74939 0 2456300 -197.74941 -197.74941 1.2278832 0.10733973 -1.0796938 4.6560035 -197.74941 0 2456400 -197.74941 -197.74941 -0.22737502 -0.23309583 0.29327503 -0.74230427 -197.74941 0 2456500 -197.74942 -197.74942 0.15139832 0.11412137 0.19282215 0.14725143 -197.74942 0 2456600 -197.74942 -197.74942 0.095823825 0.059813742 0.030344341 0.19731339 -197.74942 0 2456700 -197.74942 -197.74942 0.084622162 0.04157484 0.05738618 0.15490546 -197.74942 0 2456800 -197.74942 -197.74942 -0.012435154 -0.067889141 0.083050439 -0.052466761 -197.74942 0 2456900 -197.74942 -197.74942 0.044645305 0.024166979 0.027443613 0.082325321 -197.74942 0 2457000 -197.74942 -197.74942 -0.0017744585 0.017307797 0.014900248 -0.03753142 -197.74942 0 2457100 -197.74942 -197.74942 0.00024844635 0.00068415238 -0.00084337308 0.00090455977 -197.74942 0 2457200 -197.74942 -197.74942 2.7312739e-06 -2.3688316e-06 1.1937546e-05 -1.3748925e-06 -197.74942 0 2457300 -197.74942 -197.74942 8.4735165e-07 2.0760312e-06 -9.7975014e-07 1.4457739e-06 -197.74942 0 2457312 -197.74942 -197.74942 1.7869166e-07 4.5812464e-08 2.0213993e-07 2.881226e-07 -197.74942 0 Loop time of 21.028 on 1 procs for 1278 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.7475784 -197.749415423 -197.749415423 Force two-norm initial, final = 0.529692 1.9702e-09 Force max component initial, final = 0.479093 1.17517e-09 Final line search alpha, max atom move = 1 1.17517e-09 Iterations, force evaluations = 1278 2555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.813 | 18.813 | 18.813 | 0.0 | 89.47 Neigh | 1.1172 | 1.1172 | 1.1172 | 0.0 | 5.31 Comm | 0.3642 | 0.3642 | 0.3642 | 0.0 | 1.73 Output | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.00 Modify | 0.0025475 | 0.0025475 | 0.0025475 | 0.0 | 0.01 Other | | 0.7302 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 308 Dangerous builds = 216 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2457312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2457312 -197.69689 -197.69689 17.345615 -46.305109 -3.2175849 101.55954 -197.69689 0 2457400 -197.69821 -197.69821 0.56947501 0.86595626 0.92993603 -0.087467262 -197.69821 0 2457500 -197.69825 -197.69825 -0.38184347 0.074850225 -1.4454755 0.22509481 -197.69825 0 2457600 -197.69825 -197.69825 -0.43775398 -0.67222916 -0.79189181 0.15085904 -197.69825 0 2457700 -197.69825 -197.69825 0.056250005 0.080214173 0.077985748 0.010550095 -197.69825 0 2457800 -197.69825 -197.69825 -0.015899992 -0.0045142822 -0.020208991 -0.022976704 -197.69825 0 2457900 -197.69825 -197.69825 -0.0033359318 0.00011578556 0.0015585431 -0.011682124 -197.69825 0 2458000 -197.69825 -197.69825 -0.0024287448 -0.018138941 0.0082518457 0.0026008611 -197.69825 0 2458100 -197.69825 -197.69825 1.9050826e-06 6.4825595e-05 -0.00015553335 9.6423006e-05 -197.69825 0 2458200 -197.69825 -197.69825 -2.9513125e-08 -1.6193945e-06 9.8304386e-07 5.4781127e-07 -197.69825 0 2458228 -197.69825 -197.69825 -7.7488057e-10 3.0608498e-09 -4.6899957e-09 -6.9549587e-10 -197.69825 0 Loop time of 14.5351 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.69689269 -197.698250821 -197.698250821 Force two-norm initial, final = 0.462244 1.1741e-10 Force max component initial, final = 0.414391 3.0641e-11 Final line search alpha, max atom move = 0.5 1.53205e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.263 | 13.263 | 13.263 | 0.0 | 91.25 Neigh | 0.44744 | 0.44744 | 0.44744 | 0.0 | 3.08 Comm | 0.30661 | 0.30661 | 0.30661 | 0.0 | 2.11 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.0019603 | 0.0019603 | 0.0019603 | 0.0 | 0.01 Other | | 0.5154 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 2458228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2458228 -197.6557 -197.6557 13.78198 -39.807237 -1.2464134 82.399591 -197.6557 0 2458300 -197.65655 -197.65655 -4.8448009 -0.79863326 -6.4443524 -7.2914171 -197.65655 0 2458400 -197.65658 -197.65658 0.90138925 1.1720075 1.0797186 0.45244169 -197.65658 0 2458500 -197.65659 -197.65659 0.38946396 0.27166111 -0.19857455 1.0953053 -197.65659 0 2458600 -197.65659 -197.65659 -0.11610191 -0.055236925 -0.154017 -0.13905179 -197.65659 0 2458700 -197.65659 -197.65659 -0.0046812262 -0.005198303 -0.023677436 0.01483206 -197.65659 0 2458800 -197.65659 -197.65659 0.0047591339 0.0045257468 -0.024313953 0.034065608 -197.65659 0 2458900 -197.65659 -197.65659 -0.0047210258 -0.0078700945 -0.00060182625 -0.0056911566 -197.65659 0 2459000 -197.65659 -197.65659 7.6929902e-09 2.240906e-05 2.0746165e-05 -4.3132145e-05 -197.65659 0 2459100 -197.65659 -197.65659 1.0294517e-08 -1.9452027e-08 3.3847826e-08 1.6487753e-08 -197.65659 0 2459200 -197.65659 -197.65659 -4.6918352e-09 -1.9593994e-08 2.6797669e-09 2.8387218e-09 -197.65659 0 2459273 -197.65659 -197.65659 3.4519491e-10 5.2378742e-10 -5.047344e-10 1.0165317e-09 -197.65659 0 Loop time of 16.9673 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.655698912 -197.656594805 -197.656594805 Force two-norm initial, final = 0.378813 6.5892e-12 Force max component initial, final = 0.336276 4.14807e-12 Final line search alpha, max atom move = 1 4.14807e-12 Iterations, force evaluations = 1045 2089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.238 | 15.238 | 15.238 | 0.0 | 89.81 Neigh | 0.81226 | 0.81226 | 0.81226 | 0.0 | 4.79 Comm | 0.20273 | 0.20273 | 0.20273 | 0.0 | 1.19 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.014514 | 0.014514 | 0.014514 | 0.0 | 0.09 Other | | 0.6996 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 196 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 : 2459273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2459273 -197.62516 -197.62516 10.977984 -27.717423 -1.2322742 61.883651 -197.62516 0 2459300 -197.6256 -197.6256 1.9427666 2.9811648 -1.5029772 4.3501123 -197.6256 0 2459400 -197.62564 -197.62564 -1.4473098 -2.2381143 -1.7553907 -0.34842456 -197.62564 0 2459500 -197.62565 -197.62565 2.408408 3.2796412 3.8724102 0.073172716 -197.62565 0 2459600 -197.62566 -197.62566 0.080729442 0.044693473 0.056970307 0.14052454 -197.62566 0 2459700 -197.62566 -197.62566 0.034808255 -0.012917792 0.093877212 0.023465345 -197.62566 0 2459800 -197.62566 -197.62566 0.00065674512 0.0090872759 -0.02586021 0.01874317 -197.62566 0 2459900 -197.62566 -197.62566 0.00083884853 -0.0015671467 0.00082447794 0.0032592144 -197.62566 0 2460000 -197.62566 -197.62566 -0.00029289751 -0.00021742775 -0.00031946575 -0.00034179902 -197.62566 0 2460031 -197.62566 -197.62566 -6.9148257e-05 -4.805943e-05 -2.8585274e-05 -0.00013080007 -197.62566 0 Loop time of 12.5596 on 1 procs for 758 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.625159157 -197.625656635 -197.625656635 Force two-norm initial, final = 0.280796 3.64035e-06 Force max component initial, final = 0.25259 9.08936e-07 Final line search alpha, max atom move = 0.5 4.54468e-07 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.157 | 11.157 | 11.157 | 0.0 | 88.83 Neigh | 0.80766 | 0.80766 | 0.80766 | 0.0 | 6.43 Comm | 0.16502 | 0.16502 | 0.16502 | 0.0 | 1.31 Output | 0.00034809 | 0.00034809 | 0.00034809 | 0.0 | 0.00 Modify | 0.0097461 | 0.0097461 | 0.0097461 | 0.0 | 0.08 Other | | 0.4199 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 201 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 : 2460031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2460031 -197.60602 -197.60602 7.355584 -16.629774 -0.78541621 39.481942 -197.60602 0 2460100 -197.60621 -197.60621 1.2500259 2.4362487 1.635986 -0.32215712 -197.60621 0 2460200 -197.60622 -197.60622 -0.077359241 -0.036193208 -0.066376777 -0.12950774 -197.60622 0 2460300 -197.60622 -197.60622 0.054285235 0.033990819 0.046389314 0.082475574 -197.60622 0 2460400 -197.60622 -197.60622 0.2417067 0.23756648 0.16474693 0.32280669 -197.60622 0 2460500 -197.60622 -197.60622 0.025854052 0.041749042 0.00071515271 0.03509796 -197.60622 0 2460569 -197.60622 -197.60622 -0.0013415674 -0.006174701 0.0030269867 -0.00087698797 -197.60622 0 Loop time of 8.52777 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.606015096 -197.606217485 -197.606217485 Force two-norm initial, final = 0.177454 3.55311e-05 Force max component initial, final = 0.161173 2.521e-05 Final line search alpha, max atom move = 1 2.521e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.798 | 7.798 | 7.798 | 0.0 | 91.44 Neigh | 0.26602 | 0.26602 | 0.26602 | 0.0 | 3.12 Comm | 0.11566 | 0.11566 | 0.11566 | 0.0 | 1.36 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.00 Modify | 0.0011275 | 0.0011275 | 0.0011275 | 0.0 | 0.01 Other | | 0.3467 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2460569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2460569 -197.59866 -197.59866 2.5792319 -7.7862601 0.0085180602 15.515438 -197.59866 0 2460600 -197.5987 -197.5987 -0.29454305 2.4679198 -1.4810982 -1.8704508 -197.5987 0 2460700 -197.5987 -197.5987 -0.043760567 -0.031465083 -0.12915221 0.029335588 -197.5987 0 2460800 -197.5987 -197.5987 -0.076793556 -0.084689273 -0.058041309 -0.087650085 -197.5987 0 2460900 -197.5987 -197.5987 0.016133338 0.023755128 0.021639652 0.0030052358 -197.5987 0 2461000 -197.5987 -197.5987 0.0042641846 0.01303534 -0.015295723 0.015052937 -197.5987 0 2461100 -197.5987 -197.5987 -0.049665662 -0.043236082 -0.049998089 -0.055762814 -197.5987 0 2461200 -197.5987 -197.5987 0.027498842 0.023696926 0.020280392 0.038519207 -197.5987 0 2461300 -197.5987 -197.5987 0.0017678252 0.0024737632 0.0037112575 -0.0008815451 -197.5987 0 2461400 -197.5987 -197.5987 0.00069574538 0.0020625109 0.0014018647 -0.0013771395 -197.5987 0 2461500 -197.5987 -197.5987 0.0045736184 0.0041267546 0.0050033752 0.0045907254 -197.5987 0 2461600 -197.5987 -197.5987 -4.5707336e-06 2.4237217e-05 4.1102872e-05 -7.905229e-05 -197.5987 0 2461660 -197.5987 -197.5987 1.7831117e-06 -3.892254e-06 -4.300489e-06 1.3542078e-05 -197.5987 0 Loop time of 16.8582 on 1 procs for 1091 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.598664583 -197.598700455 -197.598700455 Force two-norm initial, final = 0.0719702 3.00829e-07 Force max component initial, final = 0.0633421 6.22164e-08 Final line search alpha, max atom move = 0.5 3.11082e-08 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.857 | 15.857 | 15.857 | 0.0 | 94.06 Neigh | 0.088566 | 0.088566 | 0.088566 | 0.0 | 0.53 Comm | 0.17287 | 0.17287 | 0.17287 | 0.0 | 1.03 Output | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.00 Modify | 0.0022979 | 0.0022979 | 0.0022979 | 0.0 | 0.01 Other | | 0.7366 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2461660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2461660 -197.60317 -197.60317 -1.3928552 4.4523591 0.75954916 -9.3904739 -197.60317 0 2461700 -197.60319 -197.60319 0.33220545 0.61679393 0.3040485 0.075773936 -197.60319 0 2461800 -197.60319 -197.60319 -0.24247348 -0.34572729 -0.27545194 -0.10624123 -197.60319 0 2461900 -197.60319 -197.60319 -0.095603554 -0.15830604 -0.14607685 0.017572234 -197.60319 0 2462000 -197.60319 -197.60319 -0.15585299 -0.29591836 -0.28495183 0.11331122 -197.60319 0 2462100 -197.60319 -197.60319 0.03225356 0.031325136 0.02212256 0.043312985 -197.60319 0 2462200 -197.60319 -197.60319 -0.00096019399 0.01074625 -0.017015555 0.0033887233 -197.60319 0 2462300 -197.60319 -197.60319 0.000118455 -0.0012448312 -0.00018998146 0.0017901776 -197.60319 0 2462400 -197.60319 -197.60319 2.6001863e-05 0.00052105039 -0.00076190849 0.00031886369 -197.60319 0 2462500 -197.60319 -197.60319 1.8662937e-06 5.9743731e-07 3.3080914e-06 1.6933523e-06 -197.60319 0 2462600 -197.60319 -197.60319 -1.1024963e-09 -2.707736e-09 8.1513352e-10 -1.4148866e-09 -197.60319 0 2462700 -197.60319 -197.60319 -3.3452298e-09 -3.3198107e-09 -3.5419684e-09 -3.1739103e-09 -197.60319 0 2462719 -197.60319 -197.60319 1.9888688e-09 2.2822507e-09 1.5993259e-09 2.0850299e-09 -197.60319 0 Loop time of 16.3805 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.603171963 -197.603188944 -197.603188944 Force two-norm initial, final = 0.0433365 1.96081e-11 Force max component initial, final = 0.0383379 9.31729e-12 Final line search alpha, max atom move = 1 9.31729e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.478 | 15.478 | 15.478 | 0.0 | 94.49 Neigh | 0.093173 | 0.093173 | 0.093173 | 0.0 | 0.57 Comm | 0.19998 | 0.19998 | 0.19998 | 0.0 | 1.22 Output | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.00 Modify | 0.010337 | 0.010337 | 0.010337 | 0.0 | 0.06 Other | | 0.5981 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 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 : 2462719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2462719 -197.61941 -197.61941 -5.7551463 14.260033 0.61385662 -32.139329 -197.61941 0 2462800 -197.61954 -197.61954 0.82848724 0.54150229 1.5275145 0.41644488 -197.61954 0 2462900 -197.61955 -197.61955 -0.46275281 -0.57093743 0.032050984 -0.84937198 -197.61955 0 2463000 -197.61955 -197.61955 -0.056254566 -0.19634732 -0.12437272 0.15195633 -197.61955 0 2463100 -197.61955 -197.61955 0.0313237 0.037778239 0.0098158283 0.046377033 -197.61955 0 2463200 -197.61955 -197.61955 -0.066942729 -0.22408887 0.066483195 -0.04322251 -197.61955 0 2463300 -197.61955 -197.61955 -0.017659163 -0.024016858 -0.0063473568 -0.022613274 -197.61955 0 2463400 -197.61955 -197.61955 -0.0021200532 -0.0028572702 -0.0035632189 6.0329491e-05 -197.61955 0 2463500 -197.61955 -197.61955 4.5094786e-06 4.2015006e-05 -0.00014539243 0.00011690586 -197.61955 0 2463600 -197.61955 -197.61955 2.0643558e-05 2.0983846e-05 4.1611698e-05 -6.6487096e-07 -197.61955 0 2463700 -197.61955 -197.61955 -4.0823857e-05 -4.9323159e-05 -1.904638e-05 -5.4102032e-05 -197.61955 0 2463788 -197.61955 -197.61955 1.8745272e-07 1.2914887e-07 1.7784791e-07 2.5536138e-07 -197.61955 0 Loop time of 16.6166 on 1 procs for 1069 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.619408401 -197.619547902 -197.619547902 Force two-norm initial, final = 0.145655 1.59051e-08 Force max component initial, final = 0.131211 3.45362e-09 Final line search alpha, max atom move = 0.5 1.72681e-09 Iterations, force evaluations = 1069 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.407 | 15.407 | 15.407 | 0.0 | 92.72 Neigh | 0.27664 | 0.27664 | 0.27664 | 0.0 | 1.66 Comm | 0.24804 | 0.24804 | 0.24804 | 0.0 | 1.49 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.0022943 | 0.0022943 | 0.0022943 | 0.0 | 0.01 Other | | 0.6825 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 2463788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2463788 -197.64701 -197.64701 -10.1662 23.47003 0.63556307 -54.604193 -197.64701 0 2463800 -197.64732 -197.64732 -5.2242572 -5.6392898 -13.07866 3.0451781 -197.64732 0 2463900 -197.64739 -197.64739 -2.7885754 -3.4363045 -1.8046343 -3.1247874 -197.64739 0 2464000 -197.6474 -197.6474 0.0013076601 0.39572481 -0.43272407 0.040922244 -197.6474 0 2464100 -197.64741 -197.64741 -0.30157176 -0.36365326 -0.12246884 -0.41859319 -197.64741 0 2464200 -197.64741 -197.64741 0.10782347 0.022177277 0.073373589 0.22791955 -197.64741 0 2464300 -197.64741 -197.64741 -0.0067458621 -0.041575398 0.054722874 -0.033385062 -197.64741 0 2464400 -197.64741 -197.64741 -0.0051879648 -0.015630348 0.011203683 -0.01113723 -197.64741 0 2464500 -197.64741 -197.64741 0.009414478 0.005387206 0.0026990887 0.020157139 -197.64741 0 2464600 -197.64741 -197.64741 -0.0080926651 -0.010501709 -0.014028132 0.00025184606 -197.64741 0 2464700 -197.64741 -197.64741 -0.0043034779 -0.0073251879 -0.0010065967 -0.0045786492 -197.64741 0 2464800 -197.64741 -197.64741 -0.0024550843 -0.002104982 -0.002272458 -0.0029878129 -197.64741 0 2464900 -197.64741 -197.64741 0.002087163 -0.003569786 0.0015935382 0.0082377366 -197.64741 0 2465000 -197.64741 -197.64741 0.0047226697 -0.0076491416 0.015740945 0.0060762056 -197.64741 0 2465089 -197.64741 -197.64741 0.002567733 0.00094305929 0.0028784648 0.003881675 -197.64741 0 Loop time of 20.912 on 1 procs for 1301 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.647010272 -197.647405967 -197.647405967 Force two-norm initial, final = 0.246122 2.2074e-05 Force max component initial, final = 0.222911 1.58471e-05 Final line search alpha, max atom move = 1 1.58471e-05 Iterations, force evaluations = 1301 2602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.806 | 18.806 | 18.806 | 0.0 | 89.93 Neigh | 0.93547 | 0.93547 | 0.93547 | 0.0 | 4.47 Comm | 0.31726 | 0.31726 | 0.31726 | 0.0 | 1.52 Output | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.00 Modify | 0.0027435 | 0.0027435 | 0.0027435 | 0.0 | 0.01 Other | | 0.8496 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 208 Dangerous builds = 155 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2465089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2465089 -197.68536 -197.68536 -13.262936 34.067083 1.2209565 -75.076847 -197.68536 0 2465100 -197.68589 -197.68589 23.212764 31.98293 5.0756057 32.579755 -197.68589 0 2465200 -197.68609 -197.68609 3.0611958 1.5243616 4.1322973 3.5269285 -197.68609 0 2465300 -197.68611 -197.68611 -0.33163259 -0.54497539 -0.1178086 -0.33211379 -197.68611 0 2465400 -197.68612 -197.68612 -0.61860915 -0.37913528 -0.49226511 -0.98442706 -197.68612 0 2465500 -197.68612 -197.68612 -0.016333892 0.0074137691 0.0075960192 -0.064011464 -197.68612 0 2465600 -197.68612 -197.68612 0.43779763 0.23250546 -0.0063602352 1.0872477 -197.68612 0 2465700 -197.68612 -197.68612 0.018252693 0.01559176 0.037232153 0.0019341658 -197.68612 0 2465800 -197.68612 -197.68612 -0.024635482 -0.09802193 0.066297612 -0.042182127 -197.68612 0 2465900 -197.68612 -197.68612 -2.3417389e-05 0.0008052407 -0.00051671807 -0.0003587748 -197.68612 0 2466000 -197.68612 -197.68612 -1.7725434e-06 6.5995018e-06 -5.9315572e-06 -5.9855749e-06 -197.68612 0 2466012 -197.68612 -197.68612 -8.7856729e-08 4.6962223e-07 -5.6136186e-07 -1.7183056e-07 -197.68612 0 Loop time of 15.1424 on 1 procs for 923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.685358448 -197.686118374 -197.686118374 Force two-norm initial, final = 0.34131 3.82662e-09 Force max component initial, final = 0.306451 2.29117e-09 Final line search alpha, max atom move = 1 2.29117e-09 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.52 | 13.52 | 13.52 | 0.0 | 89.29 Neigh | 0.76438 | 0.76438 | 0.76438 | 0.0 | 5.05 Comm | 0.27903 | 0.27903 | 0.27903 | 0.0 | 1.84 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.010102 | 0.010102 | 0.010102 | 0.0 | 0.07 Other | | 0.5683 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 189 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 : 2466012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2466012 -197.73346 -197.73346 -15.914527 41.92005 2.389291 -92.052922 -197.73346 0 2466100 -197.7346 -197.7346 -2.9513595 -3.3631334 -1.7645727 -3.7263725 -197.7346 0 2466200 -197.73463 -197.73463 0.99806178 1.4397732 0.614435 0.93997716 -197.73463 0 2466300 -197.73464 -197.73464 0.33352722 0.45104763 0.48054102 0.068993006 -197.73464 0 2466400 -197.73464 -197.73464 -0.037040424 -0.0017136723 0.10364715 -0.21305475 -197.73464 0 2466500 -197.73464 -197.73464 -0.0045507537 -0.052833691 -0.010348 0.04952943 -197.73464 0 2466600 -197.73464 -197.73464 -0.0043686428 -0.0010889888 -0.00046358934 -0.01155335 -197.73464 0 2466700 -197.73464 -197.73464 0.0068508983 0.013207299 0.010352661 -0.0030072652 -197.73464 0 2466800 -197.73464 -197.73464 0.0032783726 0.0016757462 0.0011449829 0.0070143886 -197.73464 0 2466900 -197.73464 -197.73464 0.0074856511 0.02236628 -0.010559598 0.010650271 -197.73464 0 2467000 -197.73464 -197.73464 0.0030153333 0.0068513769 0.0055631208 -0.0033684978 -197.73464 0 2467100 -197.73464 -197.73464 0.045792939 0.080377092 0.031173419 0.025828307 -197.73464 0 2467200 -197.73464 -197.73464 0.00079622452 0.0015454944 0.00036186657 0.0004813126 -197.73464 0 2467300 -197.73464 -197.73464 -0.00087129533 -0.00040818922 0.00047365542 -0.0026793522 -197.73464 0 2467400 -197.73464 -197.73464 -4.0372285e-05 -0.00010443255 -9.1477486e-05 7.4793175e-05 -197.73464 0 2467500 -197.73464 -197.73464 3.2278961e-06 8.7869011e-06 3.191446e-07 5.776427e-07 -197.73464 0 2467600 -197.73464 -197.73464 7.2297432e-07 1.0167823e-06 3.855917e-07 7.6654892e-07 -197.73464 0 2467700 -197.73464 -197.73464 1.204783e-08 2.331218e-08 1.5332037e-08 -2.5007267e-09 -197.73464 0 2467800 -197.73464 -197.73464 3.866666e-10 1.0554291e-09 -1.2437948e-09 1.3483656e-09 -197.73464 0 2467868 -197.73464 -197.73464 1.3485513e-10 3.8279981e-10 2.5207991e-10 -2.3031434e-10 -197.73464 0 Loop time of 29.541 on 1 procs for 1856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.733460585 -197.734642717 -197.734642717 Force two-norm initial, final = 0.418917 3.142e-12 Force max component initial, final = 0.375688 1.56171e-12 Final line search alpha, max atom move = 1 1.56171e-12 Iterations, force evaluations = 1856 3710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.124 | 27.124 | 27.124 | 0.0 | 91.82 Neigh | 0.69859 | 0.69859 | 0.69859 | 0.0 | 2.36 Comm | 0.53982 | 0.53982 | 0.53982 | 0.0 | 1.83 Output | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.00 Modify | 0.012014 | 0.012014 | 0.012014 | 0.0 | 0.04 Other | | 1.166 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 204 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2467868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2467868 -197.79 -197.79 -18.574527 46.983757 4.195452 -106.90279 -197.79 0 2467900 -197.79145 -197.79145 0.14506412 -18.405041 5.0862217 13.754011 -197.79145 0 2468000 -197.79161 -197.79161 5.0024929 4.2660582 7.8769086 2.864512 -197.79161 0 2468100 -197.79162 -197.79162 -3.4344291 -4.0088078 -4.560686 -1.7337933 -197.79162 0 2468200 -197.79163 -197.79163 -0.18570726 -0.20478913 -0.22059108 -0.13174157 -197.79163 0 2468300 -197.79163 -197.79163 0.035028897 -0.018209986 -0.015014864 0.13831154 -197.79163 0 2468400 -197.79163 -197.79163 -0.048024329 -0.080622242 -0.087297431 0.023846686 -197.79163 0 2468500 -197.79163 -197.79163 0.13401182 0.080778623 0.089986765 0.23127006 -197.79163 0 2468600 -197.79163 -197.79163 0.089795885 0.16141232 0.10797996 -4.6233021e-06 -197.79163 0 2468700 -197.79163 -197.79163 -0.024165518 -0.044570401 -0.031089582 0.0031634289 -197.79163 0 2468800 -197.79163 -197.79163 0.0019946223 -0.00015732539 0.00023528495 0.0059059073 -197.79163 0 2468900 -197.79163 -197.79163 0.00030242317 -0.00071055539 -0.0014088689 0.0030266938 -197.79163 0 2469000 -197.79163 -197.79163 8.2660866e-05 7.7818986e-05 8.5834688e-05 8.4328924e-05 -197.79163 0 2469070 -197.79163 -197.79163 4.3415966e-08 5.4082696e-08 4.2861081e-08 3.3304122e-08 -197.79163 0 Loop time of 19.5563 on 1 procs for 1202 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.790001127 -197.791631221 -197.791631221 Force two-norm initial, final = 0.483843 9.86481e-10 Force max component initial, final = 0.436215 2.20586e-10 Final line search alpha, max atom move = 1 2.20586e-10 Iterations, force evaluations = 1202 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.485 | 17.485 | 17.485 | 0.0 | 89.41 Neigh | 0.98395 | 0.98395 | 0.98395 | 0.0 | 5.03 Comm | 0.30134 | 0.30134 | 0.30134 | 0.0 | 1.54 Output | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.00 Modify | 0.0025234 | 0.0025234 | 0.0025234 | 0.0 | 0.01 Other | | 0.7828 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 254 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2469070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2469070 -197.85313 -197.85313 -19.767503 51.387861 5.7046012 -116.39497 -197.85313 0 2469100 -197.85487 -197.85487 0.62517226 1.2433481 -5.1885905 5.8207592 -197.85487 0 2469200 -197.85509 -197.85509 -3.6113818 -1.8196323 -4.7616457 -4.2528674 -197.85509 0 2469300 -197.85513 -197.85513 -0.97582622 -1.0241303 -0.7544328 -1.1489155 -197.85513 0 2469400 -197.85515 -197.85515 -0.087735038 0.27917708 -0.16415438 -0.37822781 -197.85515 0 2469500 -197.85515 -197.85515 0.13800118 0.26512237 0.18629682 -0.03741564 -197.85515 0 2469600 -197.85515 -197.85515 0.1413217 0.32079042 0.29906586 -0.19589119 -197.85515 0 2469700 -197.85515 -197.85515 0.069235556 0.15069667 0.19048983 -0.13347983 -197.85515 0 2469800 -197.85515 -197.85515 0.054152594 0.11434494 0.033181564 0.014931278 -197.85515 0 2469900 -197.85515 -197.85515 0.040580691 0.020449042 0.026658338 0.074634693 -197.85515 0 2470000 -197.85515 -197.85515 0.063297745 0.011973893 0.023459857 0.15445949 -197.85515 0 2470100 -197.85515 -197.85515 0.048849537 0.049435964 0.046569589 0.050543059 -197.85515 0 2470200 -197.85515 -197.85515 0.0018986133 0.0081251976 0.0028423844 -0.0052717421 -197.85515 0 2470300 -197.85515 -197.85515 -0.0066745552 -0.0050960871 -0.010364133 -0.0045634454 -197.85515 0 2470400 -197.85515 -197.85515 -0.00097020808 -0.00068437477 -0.001362844 -0.00086340548 -197.85515 0 2470500 -197.85515 -197.85515 0.00043477971 -0.00035072878 -0.0002316219 0.0018866898 -197.85515 0 2470579 -197.85515 -197.85515 0.0012965197 0.0027729759 0.0029708744 -0.0018542912 -197.85515 0 Loop time of 24.4962 on 1 procs for 1509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.853132291 -197.855151018 -197.855151018 Force two-norm initial, final = 0.527511 1.95484e-05 Force max component initial, final = 0.474846 1.21182e-05 Final line search alpha, max atom move = 1 1.21182e-05 Iterations, force evaluations = 1509 3017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.738 | 21.738 | 21.738 | 0.0 | 88.74 Neigh | 1.2227 | 1.2227 | 1.2227 | 0.0 | 4.99 Comm | 0.44489 | 0.44489 | 0.44489 | 0.0 | 1.82 Output | 0.00069785 | 0.00069785 | 0.00069785 | 0.0 | 0.00 Modify | 0.011428 | 0.011428 | 0.011428 | 0.0 | 0.05 Other | | 1.078 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 290 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2470579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2470579 -197.92048 -197.92048 -20.916831 51.560891 8.5220509 -122.83344 -197.92048 0 2470600 -197.92239 -197.92239 4.7934221 7.646056 4.2946675 2.4395427 -197.92239 0 2470700 -197.92272 -197.92272 6.0448057 7.7527802 5.1176357 5.2640011 -197.92272 0 2470800 -197.92277 -197.92277 0.1703451 0.47432546 -0.37532162 0.41203148 -197.92277 0 2470900 -197.92277 -197.92277 -0.70108021 -1.1365429 -1.3682077 0.40150999 -197.92277 0 2471000 -197.92277 -197.92277 0.095870454 0.019848714 -0.045241877 0.31300453 -197.92277 0 2471100 -197.92277 -197.92277 0.12188907 0.23516505 0.13599222 -0.0054900594 -197.92277 0 2471200 -197.92277 -197.92277 0.16880794 0.29717824 0.3011773 -0.091931722 -197.92277 0 2471300 -197.92278 -197.92278 -0.17566766 -0.077994876 -0.12406542 -0.32494269 -197.92278 0 2471400 -197.92278 -197.92278 -0.1747302 -0.065605205 -0.099824863 -0.35876054 -197.92278 0 2471500 -197.92278 -197.92278 -0.019029293 -0.04550322 -0.077150064 0.065565406 -197.92278 0 2471600 -197.92278 -197.92278 0.1326696 0.092569847 0.066084595 0.23935437 -197.92278 0 2471700 -197.92278 -197.92278 0.014687255 -0.017404442 0.0068301951 0.054636011 -197.92278 0 2471800 -197.92278 -197.92278 -0.11102143 -0.061227219 -0.084808096 -0.18702898 -197.92278 0 2471900 -197.92278 -197.92278 -0.014881809 -0.0054521892 -0.0070356023 -0.032157636 -197.92278 0 2472000 -197.92278 -197.92278 -0.0055725891 -0.0030551964 -0.0032230092 -0.010439562 -197.92278 0 2472100 -197.92278 -197.92278 -0.023947651 -0.015687455 -0.015899153 -0.040256344 -197.92278 0 2472127 -197.92278 -197.92278 -0.0061779261 -0.011727709 -0.012034445 0.0052283754 -197.92278 0 Loop time of 25.2634 on 1 procs for 1548 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.920483996 -197.922775525 -197.922775525 Force two-norm initial, final = 0.552932 7.2407e-05 Force max component initial, final = 0.501 4.90767e-05 Final line search alpha, max atom move = 1 4.90767e-05 Iterations, force evaluations = 1548 3096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.577 | 22.577 | 22.577 | 0.0 | 89.37 Neigh | 1.2692 | 1.2692 | 1.2692 | 0.0 | 5.02 Comm | 0.38273 | 0.38273 | 0.38273 | 0.0 | 1.51 Output | 0.00078392 | 0.00078392 | 0.00078392 | 0.0 | 0.00 Modify | 0.015831 | 0.015831 | 0.015831 | 0.0 | 0.06 Other | | 1.018 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 279 Dangerous builds = 211 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2472127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2472127 -197.98913 -197.98913 -20.615418 47.666359 11.580975 -121.09359 -197.98913 0 2472200 -197.99133 -197.99133 2.7255899 -1.4677824 7.648971 1.9955811 -197.99133 0 2472300 -197.99148 -197.99148 0.058604974 0.16967089 0.49062279 -0.48447875 -197.99148 0 2472400 -197.99148 -197.99148 0.20311018 0.21275409 0.26455305 0.13202341 -197.99148 0 2472500 -197.99148 -197.99148 0.16473175 0.023768302 0.02105736 0.44936959 -197.99148 0 2472600 -197.99149 -197.99149 -0.30104711 -0.54349067 -0.47692752 0.11727685 -197.99149 0 2472700 -197.99149 -197.99149 0.17187874 -0.017680396 -0.072796734 0.60611334 -197.99149 0 2472800 -197.99149 -197.99149 -0.052876668 -0.0021713904 -0.063096078 -0.093362536 -197.99149 0 2472900 -197.99149 -197.99149 0.039808273 0.10672615 0.10148646 -0.088787791 -197.99149 0 2473000 -197.99149 -197.99149 -0.084061724 -0.063571994 -0.059899273 -0.12871391 -197.99149 0 2473100 -197.99149 -197.99149 -0.047288877 -0.021814151 -0.026961431 -0.093091048 -197.99149 0 2473200 -197.99149 -197.99149 0.02125634 0.0073115688 -0.014596406 0.071053856 -197.99149 0 2473300 -197.99149 -197.99149 -0.079211625 -0.11790537 -0.14293313 0.023203624 -197.99149 0 2473400 -197.99149 -197.99149 0.01806192 0.011246486 0.011893389 0.031045883 -197.99149 0 2473500 -197.99149 -197.99149 0.0013233311 0.0059049533 0.0045251087 -0.0064600686 -197.99149 0 2473600 -197.99149 -197.99149 -0.041102221 -0.030634539 -0.0355279 -0.057144224 -197.99149 0 2473700 -197.99149 -197.99149 0.0024669018 0.0018336968 0.00048377166 0.0050832368 -197.99149 0 2473800 -197.99149 -197.99149 -0.0012692743 -0.0021346245 -0.0014285113 -0.00024468706 -197.99149 0 2473810 -197.99149 -197.99149 -0.00028532974 -0.00037352318 -0.00033217724 -0.00015028879 -197.99149 0 Loop time of 26.8376 on 1 procs for 1683 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.989125021 -197.991486039 -197.991486039 Force two-norm initial, final = 0.541571 2.75511e-06 Force max component initial, final = 0.493791 1.52236e-06 Final line search alpha, max atom move = 1 1.52236e-06 Iterations, force evaluations = 1683 3366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.752 | 24.752 | 24.752 | 0.0 | 92.23 Neigh | 0.62819 | 0.62819 | 0.62819 | 0.0 | 2.34 Comm | 0.36281 | 0.36281 | 0.36281 | 0.0 | 1.35 Output | 0.017112 | 0.017112 | 0.017112 | 0.0 | 0.06 Modify | 0.0039375 | 0.0039375 | 0.0039375 | 0.0 | 0.01 Other | | 1.074 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 176 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2473810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2473810 -198.0555 -198.0555 -21.211887 39.3875 13.920889 -116.94405 -198.0555 0 2473900 -198.05763 -198.05763 -2.4454299 -2.7567829 -8.8774466 4.2979397 -198.05763 0 2474000 -198.05768 -198.05768 0.87455014 1.9437263 0.67795041 0.0019737531 -198.05768 0 2474100 -198.0577 -198.0577 -0.07883129 -0.17463306 -0.39436533 0.33250452 -198.0577 0 2474200 -198.0577 -198.0577 -0.18632594 -0.19301585 -0.21467334 -0.15128862 -198.0577 0 2474300 -198.0577 -198.0577 0.021458947 0.046764632 0.20690015 -0.18928794 -198.0577 0 2474400 -198.0577 -198.0577 0.1218989 0.22390274 0.20003285 -0.058238898 -198.0577 0 2474500 -198.0577 -198.0577 0.093977365 0.16878414 0.18508903 -0.071941078 -198.0577 0 2474600 -198.0577 -198.0577 0.065446905 0.031880283 0.031242663 0.13321777 -198.0577 0 2474700 -198.0577 -198.0577 0.098669387 0.045653944 0.044661603 0.20569261 -198.0577 0 2474800 -198.0577 -198.0577 0.066531131 0.033890185 0.033289432 0.13241378 -198.0577 0 2474900 -198.0577 -198.0577 0.1061087 0.12888796 0.10140576 0.088032368 -198.0577 0 2475000 -198.0577 -198.0577 0.049612004 0.094713487 0.10066767 -0.046545146 -198.0577 0 2475100 -198.0577 -198.0577 0.046677055 0.096223809 0.093783463 -0.049976106 -198.0577 0 2475200 -198.0577 -198.0577 -0.068183542 -0.10920196 -0.11046473 0.015116068 -198.0577 0 2475300 -198.0577 -198.0577 0.042816712 0.08438042 0.084053594 -0.039983879 -198.0577 0 2475400 -198.0577 -198.0577 0.014182512 0.076119131 0.079320515 -0.11289211 -198.0577 0 2475500 -198.0577 -198.0577 -0.087908661 -0.12083079 -0.10743835 -0.035456832 -198.0577 0 2475600 -198.0577 -198.0577 0.0287711 0.057716218 0.060651675 -0.032054594 -198.0577 0 2475700 -198.0577 -198.0577 0.047167417 0.087050529 0.087326531 -0.032874808 -198.0577 0 2475800 -198.0577 -198.0577 -0.089257708 -0.042072688 -0.066451167 -0.15924927 -198.0577 0 2475900 -198.0577 -198.0577 -0.07297967 -0.10017711 -0.093589725 -0.025172174 -198.0577 0 2476000 -198.0577 -198.0577 0.032100985 0.060122775 0.059016769 -0.022836588 -198.0577 0 2476100 -198.0577 -198.0577 -0.017428573 -0.11414316 -0.040358286 0.10221573 -198.0577 0 2476200 -198.0577 -198.0577 0.042165692 0.011088684 0.01818797 0.097220422 -198.0577 0 2476300 -198.0577 -198.0577 0.049463025 0.034588035 0.034082726 0.079718315 -198.0577 0 2476400 -198.0577 -198.0577 0.067947834 0.042110325 0.04005964 0.12167354 -198.0577 0 2476500 -198.0577 -198.0577 0.053901093 0.035733797 0.036361544 0.089607937 -198.0577 0 2476600 -198.0577 -198.0577 0.058612899 0.039712816 0.036383046 0.099742834 -198.0577 0 2476700 -198.0577 -198.0577 -0.013647356 0.0018121277 -0.02523611 -0.017518085 -198.0577 0 2476800 -198.0577 -198.0577 -0.0043908301 -0.0071494755 -0.021890844 0.01586783 -198.0577 0 2476900 -198.0577 -198.0577 -0.0031035733 -0.00682691 0.00046376892 -0.0029475788 -198.0577 0 2476978 -198.0577 -198.0577 -6.8193355e-07 9.1454624e-07 5.0116916e-06 -7.9720385e-06 -198.0577 0 Loop time of 50.1261 on 1 procs for 3168 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.055504198 -198.057703847 -198.057703847 Force two-norm initial, final = 0.514841 3.78922e-07 Force max component initial, final = 0.476763 8.05652e-08 Final line search alpha, max atom move = 0.5 4.02826e-08 Iterations, force evaluations = 3168 6335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.248 | 46.248 | 46.248 | 0.0 | 92.26 Neigh | 0.98846 | 0.98846 | 0.98846 | 0.0 | 1.97 Comm | 0.74376 | 0.74376 | 0.74376 | 0.0 | 1.48 Output | 0.0096519 | 0.0096519 | 0.0096519 | 0.0 | 0.02 Modify | 0.0075157 | 0.0075157 | 0.0075157 | 0.0 | 0.01 Other | | 2.129 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 266 Dangerous builds = 190 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2476978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2476978 -198.11561 -198.11561 -19.779689 28.886874 19.020011 -107.24595 -198.11561 0 2477000 -198.11702 -198.11702 6.0174981 2.2185938 -1.588912 17.422812 -198.11702 0 2477100 -198.11735 -198.11735 -1.3454643 -1.9212014 -7.086648 4.9714565 -198.11735 0 2477200 -198.11743 -198.11743 0.24639598 0.86617907 0.41258585 -0.53957696 -198.11743 0 2477300 -198.11745 -198.11745 0.15619751 0.18621698 0.26037867 0.021996878 -198.11745 0 2477400 -198.11745 -198.11745 0.7400829 0.36959687 0.42032623 1.4303256 -198.11745 0 2477500 -198.11745 -198.11745 0.34383961 0.16835692 0.16095462 0.7022073 -198.11745 0 2477600 -198.11745 -198.11745 0.20837321 0.10592139 0.12636019 0.39283805 -198.11745 0 2477700 -198.11745 -198.11745 0.091988373 0.16481816 0.25901934 -0.14787238 -198.11745 0 2477800 -198.11745 -198.11745 -0.23676726 -0.52032514 -0.17282155 -0.017155098 -198.11745 0 2477900 -198.11745 -198.11745 0.11857658 0.0021842942 0.36105494 -0.0075094864 -198.11745 0 2478000 -198.11745 -198.11745 0.023068075 0.043152561 -0.015940029 0.041991693 -198.11745 0 2478100 -198.11745 -198.11745 0.006748194 0.0064746929 0.0064539405 0.0073159484 -198.11745 0 2478200 -198.11745 -198.11745 0.00080701125 0.0007631269 6.6390113e-06 0.0016512678 -198.11745 0 2478300 -198.11745 -198.11745 -1.6330636e-05 4.077072e-05 3.094712e-06 -9.285734e-05 -198.11745 0 2478392 -198.11745 -198.11745 -5.2074864e-09 -3.4333401e-08 2.0516275e-10 1.8505779e-08 -198.11745 0 Loop time of 22.9944 on 1 procs for 1414 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.11560821 -198.117450154 -198.117450154 Force two-norm initial, final = 0.466998 4.19533e-10 Force max component initial, final = 0.43716 1.39897e-10 Final line search alpha, max atom move = 1 1.39897e-10 Iterations, force evaluations = 1414 2827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.588 | 20.588 | 20.588 | 0.0 | 89.53 Neigh | 1.1394 | 1.1394 | 1.1394 | 0.0 | 4.95 Comm | 0.34998 | 0.34998 | 0.34998 | 0.0 | 1.52 Output | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.00 Modify | 0.015566 | 0.015566 | 0.015566 | 0.0 | 0.07 Other | | 0.9011 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 290 Dangerous builds = 200 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2478392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2478392 -198.16557 -198.16557 -15.895535 15.265174 24.003831 -86.955609 -198.16557 0 2478400 -198.16637 -198.16637 5.2545395 16.917845 -4.1524629 2.9982358 -198.16637 0 2478500 -198.16676 -198.16676 0.67027599 0.92869958 0.99404683 0.088081551 -198.16676 0 2478600 -198.16679 -198.16679 0.68814306 1.0810036 0.41943844 0.56398717 -198.16679 0 2478700 -198.16681 -198.16681 -2.1375327 -2.9282852 -1.5945717 -1.8897412 -198.16681 0 2478800 -198.16681 -198.16681 0.22815296 0.1908156 0.15780604 0.33583723 -198.16681 0 2478900 -198.16681 -198.16681 0.23182745 0.13952599 0.14480287 0.41115349 -198.16681 0 2479000 -198.16681 -198.16681 -0.070952538 -0.0894921 -0.089269802 -0.034095713 -198.16681 0 2479100 -198.16681 -198.16681 0.0038289093 -0.017623279 0.0050417885 0.024068218 -198.16681 0 2479200 -198.16681 -198.16681 0.00020946636 -0.053619763 -0.034880745 0.089128907 -198.16681 0 2479300 -198.16681 -198.16681 0.024042944 0.046531237 0.023540864 0.0020567298 -198.16681 0 2479400 -198.16681 -198.16681 0.00015501242 -0.0037680114 0.0095775107 -0.005344462 -198.16681 0 2479500 -198.16681 -198.16681 6.3906291e-06 2.8914358e-05 3.145903e-05 -4.1201501e-05 -198.16681 0 2479540 -198.16681 -198.16681 -4.9874333e-10 -4.0026552e-08 -9.378992e-08 1.3232024e-07 -198.16681 0 Loop time of 18.618 on 1 procs for 1148 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 = -198.165567331 -198.166811299 -198.166811299 Force two-norm initial, final = 0.379373 1.73343e-09 Force max component initial, final = 0.354408 5.39412e-10 Final line search alpha, max atom move = 0.5 2.69706e-10 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.484 | 16.484 | 16.484 | 0.0 | 88.54 Neigh | 1.0948 | 1.0948 | 1.0948 | 0.0 | 5.88 Comm | 0.30958 | 0.30958 | 0.30958 | 0.0 | 1.66 Output | 0.00057912 | 0.00057912 | 0.00057912 | 0.0 | 0.00 Modify | 0.0024712 | 0.0024712 | 0.0024712 | 0.0 | 0.01 Other | | 0.7263 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 255 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2479540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2479540 -198.20187 -198.20187 -12.240244 -1.3431746 28.371734 -63.74929 -198.20187 0 2479600 -198.20249 -198.20249 -0.80407414 0.88563518 -1.748803 -1.5490546 -198.20249 0 2479700 -198.20254 -198.20254 -0.40646794 -2.0606002 -1.1518139 1.9930102 -198.20254 0 2479800 -198.20255 -198.20255 -0.42079443 -0.81831764 0.19541731 -0.63948294 -198.20255 0 2479900 -198.20255 -198.20255 0.00048748463 -0.26538394 0.31351566 -0.046669266 -198.20255 0 2480000 -198.20255 -198.20255 -0.015187958 0.010741802 0.014100746 -0.070406421 -198.20255 0 2480100 -198.20255 -198.20255 0.013524578 -0.0011112936 0.0081003676 0.033584659 -198.20255 0 2480200 -198.20255 -198.20255 -0.00069739523 -0.018381275 0.0070130993 0.0092759901 -198.20255 0 2480300 -198.20255 -198.20255 -6.1262786e-05 -0.0036830538 -0.0028905965 0.006389862 -198.20255 0 2480400 -198.20255 -198.20255 5.5438772e-05 8.9707828e-05 9.3640458e-05 -1.7031971e-05 -198.20255 0 2480500 -198.20255 -198.20255 1.2611412e-07 5.2875876e-08 5.9959742e-08 2.6550673e-07 -198.20255 0 2480541 -198.20255 -198.20255 -3.5020248e-09 -1.7163976e-08 3.2015182e-08 -2.535728e-08 -198.20255 0 Loop time of 16.0253 on 1 procs for 1001 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.201866236 -198.202547822 -198.202547822 Force two-norm initial, final = 0.288952 1.88797e-10 Force max component initial, final = 0.259786 1.30433e-10 Final line search alpha, max atom move = 1 1.30433e-10 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.366 | 14.366 | 14.366 | 0.0 | 89.64 Neigh | 0.7782 | 0.7782 | 0.7782 | 0.0 | 4.86 Comm | 0.2957 | 0.2957 | 0.2957 | 0.0 | 1.85 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.00208 | 0.00208 | 0.00208 | 0.0 | 0.01 Other | | 0.583 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 186 Dangerous builds = 136 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2480541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2480541 -198.22254 -198.22254 -4.4676541 -15.876952 34.214987 -31.740998 -198.22254 0 2480600 -198.22274 -198.22274 1.3473002 1.5890826 2.1642064 0.28861154 -198.22274 0 2480700 -198.22275 -198.22275 -0.42585235 -1.773258 -0.7913707 1.2870716 -198.22275 0 2480800 -198.22276 -198.22276 -0.42309659 -0.93493525 -0.8121886 0.47783407 -198.22276 0 2480900 -198.22276 -198.22276 0.12245507 0.87851128 0.072969063 -0.58411514 -198.22276 0 2481000 -198.22276 -198.22276 -0.21328226 -0.5147818 -0.48575382 0.36068883 -198.22276 0 2481100 -198.22276 -198.22276 0.018666679 0.013041675 0.026083401 0.016874962 -198.22276 0 2481200 -198.22276 -198.22276 -0.00031036363 0.010947261 -0.0091192037 -0.0027591483 -198.22276 0 2481300 -198.22276 -198.22276 0.0038354446 -0.0021052337 0.016384355 -0.0027727873 -198.22276 0 2481394 -198.22276 -198.22276 -0.0016960977 -0.00032106408 -0.0042671851 -0.00050004399 -198.22276 0 Loop time of 13.607 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 = -198.22253972 -198.222759634 -198.222759634 Force two-norm initial, final = 0.20299 1.81533e-05 Force max component initial, final = 0.139414 1.73833e-05 Final line search alpha, max atom move = 1 1.73833e-05 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.301 | 12.301 | 12.301 | 0.0 | 90.40 Neigh | 0.54365 | 0.54365 | 0.54365 | 0.0 | 4.00 Comm | 0.20664 | 0.20664 | 0.20664 | 0.0 | 1.52 Output | 0.024794 | 0.024794 | 0.024794 | 0.0 | 0.18 Modify | 0.0017982 | 0.0017982 | 0.0017982 | 0.0 | 0.01 Other | | 0.5287 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 138 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 : 2481394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2481394 -198.22731 -198.22731 -3.0246054 -35.767903 35.998315 -9.3042286 -198.22731 0 2481400 -198.22736 -198.22736 8.8978577 3.3311458 9.0285296 14.333898 -198.22736 0 2481500 -198.22737 -198.22737 0.50187295 0.68388106 0.66394042 0.15779737 -198.22737 0 2481600 -198.22737 -198.22737 0.55684279 0.88844848 0.88321349 -0.1011336 -198.22737 0 2481700 -198.22737 -198.22737 0.26031921 0.43807939 0.43589009 -0.093011836 -198.22737 0 2481800 -198.22737 -198.22737 -0.1450739 -0.020416999 -0.027770191 -0.38703451 -198.22737 0 2481900 -198.22737 -198.22737 -0.19934505 -0.085920231 -0.084290741 -0.42782417 -198.22737 0 2482000 -198.22737 -198.22737 -0.1741388 -0.067134271 -0.074762871 -0.38051927 -198.22737 0 2482100 -198.22737 -198.22737 0.3145584 0.13758093 0.10476158 0.70133268 -198.22737 0 2482200 -198.22737 -198.22737 -0.10328767 -0.2086698 -0.19788507 0.096691867 -198.22737 0 2482300 -198.22737 -198.22737 -0.071235029 -0.14349378 -0.14767985 0.077468542 -198.22737 0 2482400 -198.22737 -198.22737 -0.036373535 -0.082752119 -0.078028613 0.051660127 -198.22737 0 2482500 -198.22737 -198.22737 -0.029012925 -0.029307757 -0.059449625 0.0017186065 -198.22737 0 2482600 -198.22737 -198.22737 -0.0011928564 -0.0030510433 -0.0001475934 -0.00037993241 -198.22737 0 2482700 -198.22737 -198.22737 -0.00061411425 -0.00053087996 -0.0014422603 0.0001307975 -198.22737 0 2482800 -198.22737 -198.22737 -5.0059208e-06 -4.6469441e-05 3.771067e-06 2.7680611e-05 -198.22737 0 2482891 -198.22737 -198.22737 1.523618e-08 -1.3546952e-08 2.662119e-08 3.2634304e-08 -198.22737 0 Loop time of 23.0201 on 1 procs for 1497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.227312183 -198.227373709 -198.227373709 Force two-norm initial, final = 0.210408 5.59384e-10 Force max component initial, final = 0.146675 1.32964e-10 Final line search alpha, max atom move = 0.5 6.64821e-11 Iterations, force evaluations = 1497 2994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.695 | 21.695 | 21.695 | 0.0 | 94.24 Neigh | 0.11394 | 0.11394 | 0.11394 | 0.0 | 0.49 Comm | 0.33334 | 0.33334 | 0.33334 | 0.0 | 1.45 Output | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.00 Modify | 0.011297 | 0.011297 | 0.011297 | 0.0 | 0.05 Other | | 0.8657 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 2482891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2482891 -198.21773 -198.21773 2.8496055 -48.49398 39.364814 17.677982 -198.21773 0 2482900 -198.21782 -198.21782 -0.42364437 0.21334115 -0.069334552 -1.4149397 -198.21782 0 2483000 -198.21784 -198.21784 -0.24214443 0.061757255 0.051189835 -0.83938037 -198.21784 0 2483100 -198.21784 -198.21784 -0.23421463 -0.065988951 -0.081375452 -0.55527949 -198.21784 0 2483200 -198.21784 -198.21784 -0.23989814 -0.085152557 -0.092774533 -0.54176734 -198.21784 0 2483300 -198.21784 -198.21784 -0.16600419 -0.16719989 -0.074710266 -0.25610243 -198.21784 0 2483400 -198.21784 -198.21784 -0.11809473 -0.054756211 -0.087164108 -0.21236388 -198.21784 0 2483500 -198.21784 -198.21784 -0.094891281 -0.056046662 -0.077746596 -0.15088058 -198.21784 0 2483600 -198.21784 -198.21784 0.0060509964 0.0061210357 -0.0072988153 0.019330769 -198.21784 0 2483700 -198.21784 -198.21784 -0.013941869 -0.013044235 -0.013180412 -0.01560096 -198.21784 0 2483800 -198.21784 -198.21784 0.0025276449 0.00090471806 0.0024481066 0.00423011 -198.21784 0 2483900 -198.21784 -198.21784 -0.00019093466 0.0023077075 0.00020064401 -0.0030811555 -198.21784 0 2483917 -198.21784 -198.21784 -0.00040728062 -0.0060933284 -0.00069778587 0.0055692724 -198.21784 0 Loop time of 15.8759 on 1 procs for 1026 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.217729397 -198.217836923 -198.217836923 Force two-norm initial, final = 0.26488 3.7086e-05 Force max component initial, final = 0.197566 2.48325e-05 Final line search alpha, max atom move = 1 2.48325e-05 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.848 | 14.848 | 14.848 | 0.0 | 93.52 Neigh | 0.13469 | 0.13469 | 0.13469 | 0.0 | 0.85 Comm | 0.29539 | 0.29539 | 0.29539 | 0.0 | 1.86 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.0021367 | 0.0021367 | 0.0021367 | 0.0 | 0.01 Other | | 0.5956 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2483917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2483917 -198.19667 -198.19667 7.6309447 -56.155088 40.330077 38.717846 -198.19667 0 2484000 -198.19696 -198.19696 -0.83957248 1.3811408 -1.1125864 -2.7872718 -198.19696 0 2484100 -198.19696 -198.19696 0.65304925 0.75283143 0.95125939 0.25505694 -198.19696 0 2484200 -198.19696 -198.19696 0.20646739 0.34509049 0.31469991 -0.040388232 -198.19696 0 2484300 -198.19696 -198.19696 0.095591026 0.054094662 0.11553985 0.11713856 -198.19696 0 2484400 -198.19697 -198.19697 -0.02357361 -0.023116967 -0.03222342 -0.015380444 -198.19697 0 2484500 -198.19697 -198.19697 0.0088723435 0.011574542 -0.024701264 0.039743753 -198.19697 0 2484600 -198.19697 -198.19697 0.015300465 0.019689054 0.010994447 0.015217894 -198.19697 0 2484700 -198.19697 -198.19697 0.008123319 0.0073214076 0.010184338 0.0068642115 -198.19697 0 2484800 -198.19697 -198.19697 -3.2199689e-05 1.0899181e-05 -0.0017329814 0.0016254831 -198.19697 0 2484900 -198.19697 -198.19697 -1.7721065e-06 -2.4299715e-06 -1.7528329e-06 -1.1335151e-06 -198.19697 0 2485000 -198.19697 -198.19697 8.2952967e-08 -3.5778665e-08 -5.7453548e-08 3.4209111e-07 -198.19697 0 2485001 -198.19697 -198.19697 5.2214166e-11 6.0178047e-09 -6.3289792e-09 4.6781705e-10 -198.19697 0 Loop time of 17.0175 on 1 procs for 1084 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196665662 -198.196965097 -198.196965097 Force two-norm initial, final = 0.324308 1.40671e-10 Force max component initial, final = 0.228781 3.07647e-11 Final line search alpha, max atom move = 1 3.07647e-11 Iterations, force evaluations = 1084 2167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.567 | 15.567 | 15.567 | 0.0 | 91.47 Neigh | 0.47651 | 0.47651 | 0.47651 | 0.0 | 2.80 Comm | 0.30594 | 0.30594 | 0.30594 | 0.0 | 1.80 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.00 Modify | 0.0022526 | 0.0022526 | 0.0022526 | 0.0 | 0.01 Other | | 0.6656 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 101 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 : 2485001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2485001 -198.16801 -198.16801 6.8460369 -66.169563 38.134433 48.573241 -198.16801 0 2485100 -198.16848 -198.16848 3.140576 4.2352455 4.1196548 1.0668277 -198.16848 0 2485200 -198.16849 -198.16849 -0.3868191 -0.82158208 0.26827865 -0.60715389 -198.16849 0 2485300 -198.16849 -198.16849 -0.08869154 -0.12460986 -0.14570629 0.004241532 -198.16849 0 2485400 -198.16849 -198.16849 0.13611598 0.24575605 0.10613288 0.056459011 -198.16849 0 2485500 -198.16849 -198.16849 0.00031561545 -0.0060105067 -0.0028926094 0.0098499624 -198.16849 0 2485600 -198.16849 -198.16849 -0.0065067755 -0.0089939713 -0.0085305325 -0.0019958226 -198.16849 0 2485624 -198.16849 -198.16849 0.00088951973 0.0027979866 0.0018696337 -0.0019990611 -198.16849 0 Loop time of 9.95529 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 = -198.168011558 -198.168488804 -198.168488804 Force two-norm initial, final = 0.371114 2.29042e-05 Force max component initial, final = 0.269597 1.14051e-05 Final line search alpha, max atom move = 1 1.14051e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0869 | 9.0869 | 9.0869 | 0.0 | 91.28 Neigh | 0.37488 | 0.37488 | 0.37488 | 0.0 | 3.77 Comm | 0.10677 | 0.10677 | 0.10677 | 0.0 | 1.07 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.01 Other | | 0.3852 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 2485624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2485624 -198.13558 -198.13558 10.960634 -62.813155 35.942053 59.753004 -198.13558 0 2485700 -198.13617 -198.13617 4.378821 2.6979456 4.5278565 5.9106609 -198.13617 0 2485800 -198.13619 -198.13619 0.78886179 1.1395416 0.84505715 0.38198658 -198.13619 0 2485900 -198.13619 -198.13619 -0.20140414 0.12659722 -0.81689888 0.08608926 -198.13619 0 2486000 -198.13619 -198.13619 0.034050039 0.030166125 0.055093604 0.016890389 -198.13619 0 2486100 -198.13619 -198.13619 0.025106079 0.012525389 0.032342471 0.030450376 -198.13619 0 2486200 -198.13619 -198.13619 -0.0048474939 0.0065745767 -0.0085968807 -0.012520178 -198.13619 0 2486300 -198.13619 -198.13619 -0.002770156 -0.004237647 0.0070360125 -0.011108834 -198.13619 0 2486400 -198.13619 -198.13619 0.0055666233 0.0057980062 0.0043997418 0.0065021218 -198.13619 0 2486500 -198.13619 -198.13619 0.0048606122 -0.00163506 0.0018943689 0.014322528 -198.13619 0 2486600 -198.13619 -198.13619 -0.00047040625 -0.0092103117 -0.001517188 0.009316281 -198.13619 0 2486700 -198.13619 -198.13619 0.0056128955 0.0050048226 0.0052066286 0.0066272354 -198.13619 0 2486800 -198.13619 -198.13619 -2.1590836e-06 1.8343015e-07 1.8916535e-05 -2.5577216e-05 -198.13619 0 2486900 -198.13619 -198.13619 1.2056064e-07 3.5039836e-07 3.0956258e-07 -2.9827902e-07 -198.13619 0 2487000 -198.13619 -198.13619 -1.34339e-08 -3.280971e-08 -3.1906457e-09 -4.301344e-09 -198.13619 0 2487100 -198.13619 -198.13619 6.2847746e-11 -2.8078028e-10 -2.3761521e-10 7.0693873e-10 -198.13619 0 2487187 -198.13619 -198.13619 6.1481753e-10 8.8284564e-10 1.2401688e-09 -2.7856182e-10 -198.13619 0 Loop time of 24.8504 on 1 procs for 1563 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.135578825 -198.136193735 -198.136193735 Force two-norm initial, final = 0.385369 6.55607e-12 Force max component initial, final = 0.255938 5.05248e-12 Final line search alpha, max atom move = 1 5.05248e-12 Iterations, force evaluations = 1563 3126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.836 | 22.836 | 22.836 | 0.0 | 91.90 Neigh | 0.59795 | 0.59795 | 0.59795 | 0.0 | 2.41 Comm | 0.44171 | 0.44171 | 0.44171 | 0.0 | 1.78 Output | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.00 Modify | 0.011414 | 0.011414 | 0.011414 | 0.0 | 0.05 Other | | 0.9622 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 178 Dangerous builds = 126 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2487187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2487187 -198.10301 -198.10301 11.107345 -58.841004 32.035732 60.127308 -198.10301 0 2487200 -198.10345 -198.10345 -9.3839123 -17.131208 -4.8359492 -6.1845796 -198.10345 0 2487300 -198.10358 -198.10358 -0.38326556 -1.5407845 -3.2642131 3.6552009 -198.10358 0 2487400 -198.1036 -198.1036 -1.5042595 -1.8076841 -1.4789592 -1.2261351 -198.1036 0 2487500 -198.10361 -198.10361 0.020214306 -0.046311592 0.26165228 -0.15469777 -198.10361 0 2487600 -198.10361 -198.10361 0.10283215 0.10259134 0.19612722 0.0097778925 -198.10361 0 2487700 -198.10361 -198.10361 0.012177647 -0.031714569 0.035090845 0.033156663 -198.10361 0 2487800 -198.10361 -198.10361 -0.0033694367 -0.018760132 -0.0091441659 0.017795988 -198.10361 0 2487900 -198.10361 -198.10361 0.008971561 0.0047078691 0.0065030729 0.015703741 -198.10361 0 2488000 -198.10361 -198.10361 -0.0016302702 -0.0036175012 -0.0020442181 0.00077090861 -198.10361 0 2488100 -198.10361 -198.10361 -0.0008573686 0.00088954731 0.00015677562 -0.0036184287 -198.10361 0 2488125 -198.10361 -198.10361 6.2768645e-05 0.00032856804 6.1720433e-05 -0.00020198254 -198.10361 0 Loop time of 15.9638 on 1 procs for 938 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.103009298 -198.103612579 -198.103612579 Force two-norm initial, final = 0.369989 2.34599e-06 Force max component initial, final = 0.245018 1.33948e-06 Final line search alpha, max atom move = 1 1.33948e-06 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.51 | 13.51 | 13.51 | 0.0 | 84.63 Neigh | 1.5201 | 1.5201 | 1.5201 | 0.0 | 9.52 Comm | 0.28277 | 0.28277 | 0.28277 | 0.0 | 1.77 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.0019481 | 0.0019481 | 0.0019481 | 0.0 | 0.01 Other | | 0.6485 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 354 Dangerous builds = 288 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2488125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2488125 -198.13848 -198.13848 -11.261716 3.3367143 25.758206 -62.880069 -198.13848 0 2488200 -198.13907 -198.13907 0.33343317 3.4633346 1.1946439 -3.6576789 -198.13907 0 2488300 -198.13911 -198.13911 -0.19435377 1.2456782 0.2954396 -2.1241791 -198.13911 0 2488400 -198.13913 -198.13913 -1.246511 -0.47985465 -0.87048231 -2.3891962 -198.13913 0 2488500 -198.13913 -198.13913 -0.099116145 -0.091341692 -0.092900086 -0.11310666 -198.13913 0 2488600 -198.13913 -198.13913 6.2141505e-05 0.0033478986 -0.0013112106 -0.0018502634 -198.13913 0 2488700 -198.13913 -198.13913 -0.018063949 0.064880303 -0.051086508 -0.067985642 -198.13913 0 2488800 -198.13913 -198.13913 -0.018282838 -0.020990446 -0.018261637 -0.015596429 -198.13913 0 2488900 -198.13913 -198.13913 0.00014445944 7.8099665e-05 0.00027163487 8.3643786e-05 -198.13913 0 2489000 -198.13913 -198.13913 5.3837239e-08 8.6745334e-08 1.5966278e-08 5.8800106e-08 -198.13913 0 2489100 -198.13913 -198.13913 1.308798e-09 -7.1539928e-10 -5.1260669e-09 9.7678602e-09 -198.13913 0 2489184 -198.13913 -198.13913 8.7379097e-11 5.5895118e-10 4.9689185e-11 -3.4650307e-10 -198.13913 0 Loop time of 18.1332 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.138484553 -198.13913082 -198.13913082 Force two-norm initial, final = 0.281836 3.0336e-12 Force max component initial, final = 0.256261 2.27778e-12 Final line search alpha, max atom move = 1 2.27778e-12 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.48 | 15.48 | 15.48 | 0.0 | 85.37 Neigh | 1.6252 | 1.6252 | 1.6252 | 0.0 | 8.96 Comm | 0.32074 | 0.32074 | 0.32074 | 0.0 | 1.77 Output | 0.012663 | 0.012663 | 0.012663 | 0.0 | 0.07 Modify | 0.0021999 | 0.0021999 | 0.0021999 | 0.0 | 0.01 Other | | 0.692 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 400 Dangerous builds = 339 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2489184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2489184 -198.11079 -198.11079 10.542751 -51.746287 30.936624 52.437916 -198.11079 0 2489200 -198.11117 -198.11117 -0.93398525 3.6399867 -13.746975 7.3050327 -198.11117 0 2489300 -198.11123 -198.11123 -0.26292633 0.52720845 0.21674507 -1.5327325 -198.11123 0 2489400 -198.11124 -198.11124 -0.032554959 -0.1594124 -0.074622414 0.13636994 -198.11124 0 2489500 -198.11124 -198.11124 -0.0051917371 -0.052365434 -0.048048419 0.084838642 -198.11124 0 2489600 -198.11124 -198.11124 -0.013316277 -0.033687888 0.00016883818 -0.0064297811 -198.11124 0 2489700 -198.11124 -198.11124 -0.04848973 -0.028653203 -0.054308694 -0.062507294 -198.11124 0 2489800 -198.11124 -198.11124 0.0029556256 0.00066257825 0.00217807 0.0060262286 -198.11124 0 2489900 -198.11124 -198.11124 -8.6707772e-05 -8.9545536e-05 -8.143627e-05 -8.9141509e-05 -198.11124 0 2490000 -198.11124 -198.11124 -1.9297696e-07 -1.8482489e-07 -1.953321e-07 -1.9877391e-07 -198.11124 0 2490100 -198.11124 -198.11124 2.3666169e-07 1.4730857e-07 1.146235e-07 4.4805299e-07 -198.11124 0 2490165 -198.11124 -198.11124 -3.2243105e-08 -9.1703552e-08 -9.0114875e-08 8.5089113e-08 -198.11124 0 Loop time of 15.8 on 1 procs for 981 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.110792788 -198.111243213 -198.111243213 Force two-norm initial, final = 0.328204 6.48165e-10 Force max component initial, final = 0.213683 3.73829e-10 Final line search alpha, max atom move = 1 3.73829e-10 Iterations, force evaluations = 981 1961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.318 | 14.318 | 14.318 | 0.0 | 90.62 Neigh | 0.49689 | 0.49689 | 0.49689 | 0.0 | 3.14 Comm | 0.19257 | 0.19257 | 0.19257 | 0.0 | 1.22 Output | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.00 Modify | 0.002274 | 0.002274 | 0.002274 | 0.0 | 0.01 Other | | 0.7897 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 138 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 : 2490165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2490165 -198.08762 -198.08762 8.2941585 -42.303889 24.087789 43.098575 -198.08762 0 2490200 -198.0879 -198.0879 2.6263467 1.3002283 5.2135657 1.365246 -198.0879 0 2490300 -198.08792 -198.08792 -0.61978232 -1.2206451 -1.6408586 1.0021567 -198.08792 0 2490400 -198.08793 -198.08793 0.45492772 0.52376899 0.5312038 0.30981039 -198.08793 0 2490500 -198.08793 -198.08793 -0.027765392 -0.046428171 -0.028410026 -0.0084579773 -198.08793 0 2490600 -198.08793 -198.08793 -0.051364588 -0.047224804 -0.043055081 -0.063813879 -198.08793 0 2490700 -198.08793 -198.08793 -0.0022869435 -0.0042060297 -0.003364894 0.00071009303 -198.08793 0 2490800 -198.08793 -198.08793 5.918539e-05 0.00021812114 -4.0039102e-05 -5.258641e-07 -198.08793 0 2490802 -198.08793 -198.08793 -0.00017378849 -0.00033815336 0.00029290117 -0.0004761133 -198.08793 0 Loop time of 10.5202 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.08761926 -198.087928782 -198.087928782 Force two-norm initial, final = 0.267191 2.75932e-06 Force max component initial, final = 0.175642 1.94017e-06 Final line search alpha, max atom move = 1 1.94017e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4629 | 9.4629 | 9.4629 | 0.0 | 89.95 Neigh | 0.51726 | 0.51726 | 0.51726 | 0.0 | 4.92 Comm | 0.17027 | 0.17027 | 0.17027 | 0.0 | 1.62 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0015831 | 0.0015831 | 0.0015831 | 0.0 | 0.02 Other | | 0.3679 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 124 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2490802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2490802 -198.07095 -198.07095 5.862945 -28.974703 16.05153 30.512008 -198.07095 0 2490900 -198.0711 -198.0711 0.62019659 0.19161887 0.44402929 1.2249416 -198.0711 0 2491000 -198.07111 -198.07111 -0.044260024 0.018242712 -0.034760727 -0.11626206 -198.07111 0 2491100 -198.07111 -198.07111 0.033082725 0.037292746 0.050345915 0.011609514 -198.07111 0 2491200 -198.07111 -198.07111 0.036090168 0.075274249 0.053406449 -0.020410195 -198.07111 0 2491300 -198.07111 -198.07111 -0.00019655064 -2.3725333e-05 0.0045682891 -0.0051342157 -198.07111 0 2491400 -198.07111 -198.07111 6.6548184e-08 -7.6155976e-05 0.00019136148 -0.00011500586 -198.07111 0 2491500 -198.07111 -198.07111 -2.1615574e-06 -1.1910431e-05 9.9657734e-06 -4.5400143e-06 -198.07111 0 2491600 -198.07111 -198.07111 3.6478481e-08 1.2083883e-07 -7.4502358e-08 6.309897e-08 -198.07111 0 2491605 -198.07111 -198.07111 -2.5373141e-10 3.93053e-09 -4.1016741e-09 -5.9005009e-10 -198.07111 0 Loop time of 12.9532 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.070949534 -198.071109599 -198.071109599 Force two-norm initial, final = 0.185232 6.53568e-11 Force max component initial, final = 0.124357 1.67788e-11 Final line search alpha, max atom move = 1 1.67788e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.731 | 11.731 | 11.731 | 0.0 | 90.57 Neigh | 0.53707 | 0.53707 | 0.53707 | 0.0 | 4.15 Comm | 0.17662 | 0.17662 | 0.17662 | 0.0 | 1.36 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0019729 | 0.0019729 | 0.0019729 | 0.0 | 0.02 Other | | 0.506 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 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 : 2491605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2491605 -198.06192 -198.06192 2.5450577 -16.001337 8.0871622 15.549348 -198.06192 0 2491700 -198.06197 -198.06197 -0.08338375 -0.013888513 -0.82145914 0.5851964 -198.06197 0 2491800 -198.06197 -198.06197 0.015933525 -0.074917021 0.0023864535 0.12033114 -198.06197 0 2491900 -198.06197 -198.06197 -0.026786479 0.016456419 0.0081853469 -0.1050012 -198.06197 0 2492000 -198.06197 -198.06197 -0.001237062 -0.0015035997 -0.00061716953 -0.0015904167 -198.06197 0 2492100 -198.06197 -198.06197 2.9582994e-05 -0.0035300089 0.0094759545 -0.0058571966 -198.06197 0 2492200 -198.06197 -198.06197 1.0505868e-05 -9.8052166e-06 1.2647841e-05 2.867498e-05 -198.06197 0 2492300 -198.06197 -198.06197 -2.5297948e-06 -2.4200669e-06 -2.8112094e-06 -2.358108e-06 -198.06197 0 2492400 -198.06197 -198.06197 3.6665877e-09 -1.2253204e-08 1.3724157e-08 9.5288101e-09 -198.06197 0 2492471 -198.06197 -198.06197 1.0756276e-09 3.630099e-10 3.7075774e-11 2.8267972e-09 -198.06197 0 Loop time of 13.3407 on 1 procs for 866 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.061922067 -198.061969183 -198.061969183 Force two-norm initial, final = 0.0977093 1.71629e-11 Force max component initial, final = 0.0652202 1.15214e-11 Final line search alpha, max atom move = 1 1.15214e-11 Iterations, force evaluations = 866 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.512 | 12.512 | 12.512 | 0.0 | 93.79 Neigh | 0.14193 | 0.14193 | 0.14193 | 0.0 | 1.06 Comm | 0.14864 | 0.14864 | 0.14864 | 0.0 | 1.11 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.0018363 | 0.0018363 | 0.0018363 | 0.0 | 0.01 Other | | 0.536 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 2492471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2492471 -198.06129 -198.06129 -0.59423509 -1.7723948 -0.4844101 0.47409965 -198.06129 0 2492500 -198.06129 -198.06129 0.48429697 0.33208112 0.88503954 0.23577024 -198.06129 0 2492600 -198.06129 -198.06129 -0.082831383 -0.065876786 -0.065263484 -0.11735388 -198.06129 0 2492700 -198.06129 -198.06129 -0.039203734 0.044199432 -0.048478011 -0.11333262 -198.06129 0 2492800 -198.06129 -198.06129 0.0085912712 0.021280603 0.024076402 -0.019583192 -198.06129 0 2492900 -198.06129 -198.06129 -0.041441245 -0.018856411 -0.040492191 -0.064975133 -198.06129 0 2493000 -198.06129 -198.06129 0.0083748443 0.0088313949 0.00020237848 0.01609076 -198.06129 0 2493100 -198.06129 -198.06129 0.012609105 0.01699183 0.0047438361 0.016091648 -198.06129 0 2493200 -198.06129 -198.06129 0.00010804808 0.0012525947 0.0021166025 -0.003045053 -198.06129 0 2493300 -198.06129 -198.06129 -7.2170576e-05 -0.00019871172 -0.00013633505 0.00011853504 -198.06129 0 2493400 -198.06129 -198.06129 4.2746594e-07 4.9355786e-06 -4.7960874e-06 1.1429066e-06 -198.06129 0 2493500 -198.06129 -198.06129 -3.4412647e-09 1.8809962e-09 -1.3845066e-08 1.6402756e-09 -198.06129 0 2493600 -198.06129 -198.06129 -1.292823e-08 -4.6824936e-08 8.6428981e-09 -6.0265113e-10 -198.06129 0 2493700 -198.06129 -198.06129 -3.4030973e-09 -3.9867389e-09 -3.0504637e-09 -3.1720894e-09 -198.06129 0 2493751 -198.06129 -198.06129 1.3109954e-10 1.7197819e-10 -3.9390923e-10 6.1522967e-10 -198.06129 0 Loop time of 19.5696 on 1 procs for 1280 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.061286859 -198.061289838 -198.061289838 Force two-norm initial, final = 0.00850859 5.04674e-12 Force max component initial, final = 0.00722432 2.50767e-12 Final line search alpha, max atom move = 1 2.50767e-12 Iterations, force evaluations = 1280 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.386 | 18.386 | 18.386 | 0.0 | 93.95 Neigh | 0.063058 | 0.063058 | 0.063058 | 0.0 | 0.32 Comm | 0.31513 | 0.31513 | 0.31513 | 0.0 | 1.61 Output | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.00 Modify | 0.0026927 | 0.0026927 | 0.0026927 | 0.0 | 0.01 Other | | 0.8021 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2493751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2493751 -198.06911 -198.06911 -2.7333393 12.824894 -7.3166836 -13.708228 -198.06911 0 2493800 -198.06914 -198.06914 0.83504711 0.44050289 1.3811948 0.68344364 -198.06914 0 2493900 -198.06915 -198.06915 0.069294049 0.16183442 0.19249555 -0.14644782 -198.06915 0 2494000 -198.06915 -198.06915 0.31147747 -0.021199723 0.42080179 0.53483036 -198.06915 0 2494100 -198.06915 -198.06915 -0.0036667403 -0.0057067723 -0.011840301 0.0065468526 -198.06915 0 2494200 -198.06915 -198.06915 0.0028343738 0.0011192359 0.025640274 -0.018256389 -198.06915 0 2494300 -198.06915 -198.06915 0.00032943286 -0.0014400884 0.0013946665 0.0010337205 -198.06915 0 2494400 -198.06915 -198.06915 0.0008414239 0.00076526554 0.0010289416 0.00073006456 -198.06915 0 2494500 -198.06915 -198.06915 -0.0025503146 0.0015881706 0.0057560848 -0.014995199 -198.06915 0 2494600 -198.06915 -198.06915 -7.8765769e-08 3.0033615e-06 -3.8066632e-06 5.6700435e-07 -198.06915 0 2494700 -198.06915 -198.06915 -1.7222957e-09 -8.2579556e-09 -7.29674e-09 1.0387809e-08 -198.06915 0 2494768 -198.06915 -198.06915 -6.0492182e-09 8.6168948e-09 -6.1309876e-09 -2.0633562e-08 -198.06915 0 Loop time of 15.6964 on 1 procs for 1017 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.06911405 -198.069147452 -198.069147452 Force two-norm initial, final = 0.0829088 9.50608e-11 Force max component initial, final = 0.055875 8.41049e-11 Final line search alpha, max atom move = 1 8.41049e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.714 | 14.714 | 14.714 | 0.0 | 93.74 Neigh | 0.15075 | 0.15075 | 0.15075 | 0.0 | 0.96 Comm | 0.23018 | 0.23018 | 0.23018 | 0.0 | 1.47 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.018524 | 0.018524 | 0.018524 | 0.0 | 0.12 Other | | 0.5823 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 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 : 2494768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2494768 -198.08478 -198.08478 -6.604544 25.421547 -14.982059 -30.253121 -198.08478 0 2494800 -198.0849 -198.0849 -0.033955701 -0.83196155 0.15684244 0.573252 -198.0849 0 2494900 -198.08491 -198.08491 -0.17118623 0.29520033 0.25681933 -1.0655783 -198.08491 0 2495000 -198.08492 -198.08492 -0.062778092 -0.023384477 0.001103617 -0.16605342 -198.08492 0 2495100 -198.08492 -198.08492 0.052498511 0.08982585 0.022588093 0.04508159 -198.08492 0 2495200 -198.08492 -198.08492 -0.10243599 -0.11871816 -0.16352056 -0.025069237 -198.08492 0 2495300 -198.08492 -198.08492 0.0059929434 0.022070294 -0.014173398 0.010081934 -198.08492 0 2495400 -198.08492 -198.08492 0.00117601 -0.00012178015 0.0017630869 0.0018867232 -198.08492 0 2495500 -198.08492 -198.08492 -3.7382531e-06 3.882918e-06 -1.2765377e-05 -2.3323004e-06 -198.08492 0 2495600 -198.08492 -198.08492 5.6944932e-09 1.37613e-08 6.4187709e-09 -3.0965911e-09 -198.08492 0 2495604 -198.08492 -198.08492 -1.3126047e-08 -1.663593e-08 -1.6863217e-08 -5.8789952e-09 -198.08492 0 Loop time of 13.4973 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.084778944 -198.084916501 -198.084916501 Force two-norm initial, final = 0.173711 1.19906e-10 Force max component initial, final = 0.123309 6.87346e-11 Final line search alpha, max atom move = 1 6.87346e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.12 | 12.12 | 12.12 | 0.0 | 89.79 Neigh | 0.58191 | 0.58191 | 0.58191 | 0.0 | 4.31 Comm | 0.20161 | 0.20161 | 0.20161 | 0.0 | 1.49 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.018066 | 0.018066 | 0.018066 | 0.0 | 0.13 Other | | 0.5757 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 142 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 : 2495604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2495604 -198.10714 -198.10714 -7.4785026 38.940079 -21.562902 -39.812685 -198.10714 0 2495700 -198.1074 -198.1074 -0.30562067 -0.13370019 -0.51657727 -0.26658456 -198.1074 0 2495800 -198.1074 -198.1074 -0.0031855131 0.34847525 -0.14101266 -0.21701912 -198.1074 0 2495900 -198.1074 -198.1074 0.099055628 0.15389195 0.096556624 0.046718312 -198.1074 0 2496000 -198.1074 -198.1074 0.025483198 0.025200601 0.016007453 0.035241542 -198.1074 0 2496100 -198.1074 -198.1074 0.0039416214 0.0072114922 0.001219099 0.0033942731 -198.1074 0 2496200 -198.1074 -198.1074 -0.0045308501 0.0019345683 -0.013700108 -0.0018270106 -198.1074 0 2496262 -198.1074 -198.1074 0.0039745145 -0.0021156223 0.010115553 0.0039236131 -198.1074 0 Loop time of 10.4487 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.107136286 -198.107404914 -198.107404914 Force two-norm initial, final = 0.245469 4.78676e-05 Force max component initial, final = 0.162263 4.123e-05 Final line search alpha, max atom move = 1 4.123e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5391 | 9.5391 | 9.5391 | 0.0 | 91.29 Neigh | 0.3727 | 0.3727 | 0.3727 | 0.0 | 3.57 Comm | 0.21525 | 0.21525 | 0.21525 | 0.0 | 2.06 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.01 Other | | 0.3199 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 2496262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2496262 -198.1345 -198.1345 -10.318642 47.737429 -28.769491 -49.923864 -198.1345 0 2496300 -198.13488 -198.13488 0.24914404 -1.1092785 -0.67746161 2.5341722 -198.13488 0 2496400 -198.13491 -198.13491 0.33506446 -1.4312214 0.50609308 1.9303217 -198.13491 0 2496500 -198.13492 -198.13492 0.35402641 0.49304335 0.25313288 0.31590301 -198.13492 0 2496600 -198.13492 -198.13492 -0.042606588 0.089896682 0.016231005 -0.23394745 -198.13492 0 2496700 -198.13492 -198.13492 0.013223514 0.027469532 0.043010466 -0.030809456 -198.13492 0 2496800 -198.13492 -198.13492 0.0030223907 -0.0044954035 0.013126809 0.0004357668 -198.13492 0 2496900 -198.13492 -198.13492 -0.00011128911 0.0023102289 -0.0027500611 0.00010596486 -198.13492 0 2497000 -198.13492 -198.13492 -0.00033667519 -0.0044140695 -0.004865861 0.0082699049 -198.13492 0 2497100 -198.13492 -198.13492 2.9521635e-08 4.9095341e-07 6.5409881e-07 -1.0564873e-06 -198.13492 0 Loop time of 13.2929 on 1 procs for 838 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.134500872 -198.134916646 -198.134916646 Force two-norm initial, final = 0.307432 1.9204e-08 Force max component initial, final = 0.203459 4.306e-09 Final line search alpha, max atom move = 0.5 2.153e-09 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.2 | 12.2 | 12.2 | 0.0 | 91.78 Neigh | 0.44166 | 0.44166 | 0.44166 | 0.0 | 3.32 Comm | 0.18615 | 0.18615 | 0.18615 | 0.0 | 1.40 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0017989 | 0.0017989 | 0.0017989 | 0.0 | 0.01 Other | | 0.4625 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 104 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 : 2497100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2497100 -198.16454 -198.16454 -9.8266283 57.405307 -33.764245 -53.120947 -198.16454 0 2497200 -198.16503 -198.16503 -0.46835406 -1.7935523 -0.37252664 0.76101675 -198.16503 0 2497300 -198.16504 -198.16504 0.56482952 0.744098 1.2688056 -0.31841502 -198.16504 0 2497400 -198.16504 -198.16504 0.0064244061 -0.018772596 -0.017341182 0.055386996 -198.16504 0 2497500 -198.16504 -198.16504 0.020952387 0.021775644 0.015667437 0.025414079 -198.16504 0 2497600 -198.16504 -198.16504 0.020284025 0.019660269 0.031503907 0.0096878971 -198.16504 0 2497700 -198.16504 -198.16504 -0.0048758415 -0.0029559335 -0.000301027 -0.011370564 -198.16504 0 2497800 -198.16504 -198.16504 -0.0036472224 -0.0046327041 -0.005972444 -0.00033651909 -198.16504 0 2497900 -198.16504 -198.16504 2.4035824e-06 8.4515089e-06 8.7806738e-07 -2.118829e-06 -198.16504 0 2497965 -198.16504 -198.16504 8.7758056e-07 1.110544e-06 6.321507e-07 8.9004693e-07 -198.16504 0 Loop time of 13.7839 on 1 procs for 865 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.164536539 -198.165038354 -198.165038354 Force two-norm initial, final = 0.349739 9.51717e-09 Force max component initial, final = 0.233926 4.52357e-09 Final line search alpha, max atom move = 1 4.52357e-09 Iterations, force evaluations = 865 1729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.492 | 12.492 | 12.492 | 0.0 | 90.63 Neigh | 0.50297 | 0.50297 | 0.50297 | 0.0 | 3.65 Comm | 0.21314 | 0.21314 | 0.21314 | 0.0 | 1.55 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.014052 | 0.014052 | 0.014052 | 0.0 | 0.10 Other | | 0.5612 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 115 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 : 2497965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2497965 -198.19417 -198.19417 -9.5651197 61.998975 -38.826694 -51.86764 -198.19417 0 2498000 -198.19463 -198.19463 0.82354166 -0.56133783 0.50821901 2.5237438 -198.19463 0 2498100 -198.19466 -198.19466 -0.013551115 0.23488342 -0.59622826 0.3206915 -198.19466 0 2498200 -198.19467 -198.19467 0.085204447 -0.1021969 -0.023353783 0.38116402 -198.19467 0 2498300 -198.19467 -198.19467 -0.023488749 0.46832154 0.014606587 -0.55339437 -198.19467 0 2498400 -198.19467 -198.19467 -0.025458927 0.019392124 -0.050734064 -0.04503484 -198.19467 0 2498500 -198.19467 -198.19467 0.0023525027 0.00069778224 0.0051471965 0.0012125294 -198.19467 0 2498600 -198.19467 -198.19467 0.0043688503 0.0049954169 0.00046893292 0.0076422012 -198.19467 0 2498700 -198.19467 -198.19467 0.00025009836 -0.002969559 0.0015105664 0.0022092876 -198.19467 0 2498734 -198.19467 -198.19467 0.0054649272 0.0050868182 0.0069110028 0.0043969607 -198.19467 0 Loop time of 12.2846 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 = -198.194167116 -198.194672165 -198.194672165 Force two-norm initial, final = 0.367791 3.98622e-05 Force max component initial, final = 0.252623 2.81643e-05 Final line search alpha, max atom move = 1 2.81643e-05 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.207 | 11.207 | 11.207 | 0.0 | 91.23 Neigh | 0.47275 | 0.47275 | 0.47275 | 0.0 | 3.85 Comm | 0.16088 | 0.16088 | 0.16088 | 0.0 | 1.31 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0016296 | 0.0016296 | 0.0016296 | 0.0 | 0.01 Other | | 0.442 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2498734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2498734 -198.21988 -198.21988 -8.4477982 61.012608 -42.915196 -43.440807 -198.21988 0 2498800 -198.22026 -198.22026 1.5776425 -1.2768986 3.8643798 2.1454463 -198.22026 0 2498900 -198.22028 -198.22028 -0.89675663 -0.82466566 0.3541634 -2.2197676 -198.22028 0 2499000 -198.22029 -198.22029 -0.062951067 0.072646928 -0.16881618 -0.09268395 -198.22029 0 2499100 -198.22029 -198.22029 0.052086762 0.14062475 0.088885308 -0.073249775 -198.22029 0 2499200 -198.22029 -198.22029 -0.013460525 -0.097047698 -0.11184825 0.16851437 -198.22029 0 2499300 -198.22029 -198.22029 0.0088212066 0.042617021 0.033030828 -0.049184229 -198.22029 0 2499400 -198.22029 -198.22029 0.029107868 0.035632023 0.03631287 0.015378712 -198.22029 0 2499500 -198.22029 -198.22029 -0.0050158816 -0.067459692 0.011467624 0.040944424 -198.22029 0 2499600 -198.22029 -198.22029 -0.021817556 0.0037257218 -0.049741732 -0.019436658 -198.22029 0 2499700 -198.22029 -198.22029 0.0068217546 0.0030214597 0.0064114413 0.011032363 -198.22029 0 2499800 -198.22029 -198.22029 1.6767596e-05 0.00011297214 -5.108731e-05 -1.1582039e-05 -198.22029 0 Loop time of 17.208 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.219884581 -198.22028684 -198.22028684 Force two-norm initial, final = 0.353586 3.39008e-06 Force max component initial, final = 0.248582 8.16853e-07 Final line search alpha, max atom move = 0.5 4.08427e-07 Iterations, force evaluations = 1066 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.45 | 15.45 | 15.45 | 0.0 | 89.78 Neigh | 0.78356 | 0.78356 | 0.78356 | 0.0 | 4.55 Comm | 0.25522 | 0.25522 | 0.25522 | 0.0 | 1.48 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.010443 | 0.010443 | 0.010443 | 0.0 | 0.06 Other | | 0.7082 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 180 Dangerous builds = 120 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2499800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2499800 -198.23787 -198.23787 -7.6886336 57.018491 -45.070974 -35.013418 -198.23787 0 2499900 -198.23811 -198.23811 -0.97151855 0.72594312 -1.3107598 -2.329739 -198.23811 0 2500000 -198.23812 -198.23812 0.72163922 0.66848581 1.0818422 0.41458964 -198.23812 0 2500100 -198.23813 -198.23813 -0.15412512 -0.25340443 -0.26264334 0.053672417 -198.23813 0 2500200 -198.23813 -198.23813 0.01941314 -0.0384888 0.0285362 0.068192021 -198.23813 0 2500300 -198.23813 -198.23813 -0.074730245 -0.098743752 -0.080773138 -0.044673844 -198.23813 0 2500400 -198.23813 -198.23813 0.0021792993 0.019538811 0.02730009 -0.040301004 -198.23813 0 2500500 -198.23813 -198.23813 -0.013567471 -0.026870857 -0.0063546706 -0.0074768841 -198.23813 0 2500600 -198.23813 -198.23813 -0.0023577837 0.0057683039 0.003729511 -0.016571166 -198.23813 0 2500682 -198.23813 -198.23813 0.0017831654 -0.00029177108 0.00021628448 0.0054249828 -198.23813 0 Loop time of 14.1567 on 1 procs for 882 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.237874601 -198.238125755 -198.238125755 Force two-norm initial, final = 0.3297 2.37132e-05 Force max component initial, final = 0.232292 2.21029e-05 Final line search alpha, max atom move = 1 2.21029e-05 Iterations, force evaluations = 882 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.749 | 12.749 | 12.749 | 0.0 | 90.06 Neigh | 0.5453 | 0.5453 | 0.5453 | 0.0 | 3.85 Comm | 0.2211 | 0.2211 | 0.2211 | 0.0 | 1.56 Output | 0.016656 | 0.016656 | 0.016656 | 0.0 | 0.12 Modify | 0.001832 | 0.001832 | 0.001832 | 0.0 | 0.01 Other | | 0.6229 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 136 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 : 2500682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2500682 -198.24444 -198.24444 -1.1798713 51.554783 -44.58357 -10.510827 -198.24444 0 2500700 -198.24453 -198.24453 3.8168928 4.3147467 3.0676792 4.0682524 -198.24453 0 2500800 -198.24453 -198.24453 0.2322151 0.20479022 0.4368335 0.055021584 -198.24453 0 2500900 -198.24453 -198.24453 0.20392491 0.31895726 0.3313622 -0.038544723 -198.24453 0 2501000 -198.24453 -198.24453 -0.28813878 -0.52971324 -0.4115333 0.07683021 -198.24453 0 2501100 -198.24453 -198.24453 5.8379259e-05 -0.070326855 -0.094964443 0.16546644 -198.24453 0 2501200 -198.24453 -198.24453 0.0047020859 0.01903512 0.018510805 -0.023439666 -198.24453 0 2501300 -198.24453 -198.24453 -0.017731881 -0.030526202 -0.014807633 -0.0078618077 -198.24453 0 2501400 -198.24453 -198.24453 0.00029440278 -0.0093087383 0.010764478 -0.00057253102 -198.24453 0 2501500 -198.24453 -198.24453 9.8218228e-05 4.5343323e-05 0.00015415362 9.5157743e-05 -198.24453 0 2501591 -198.24453 -198.24453 -1.1656584e-07 2.3806017e-06 -7.5130409e-07 -1.9789952e-06 -198.24453 0 Loop time of 13.9571 on 1 procs for 909 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.244443905 -198.244534023 -198.244534023 Force two-norm initial, final = 0.281148 1.68079e-08 Force max component initial, final = 0.21002 9.6947e-09 Final line search alpha, max atom move = 1 9.6947e-09 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.083 | 13.083 | 13.083 | 0.0 | 93.74 Neigh | 0.11861 | 0.11861 | 0.11861 | 0.0 | 0.85 Comm | 0.17914 | 0.17914 | 0.17914 | 0.0 | 1.28 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.014145 | 0.014145 | 0.014145 | 0.0 | 0.10 Other | | 0.5614 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 20 Dangerous builds = 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 : 2501591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2501591 -198.23663 -198.23663 2.6876689 38.952148 -42.776841 11.8877 -198.23663 0 2501600 -198.2367 -198.2367 -1.0456743 -1.7558846 -1.6704797 0.28934133 -198.2367 0 2501700 -198.23671 -198.23671 0.34594433 0.0014784194 0.21960049 0.81675409 -198.23671 0 2501800 -198.23671 -198.23671 0.40798647 0.23879722 0.11176056 0.87340163 -198.23671 0 2501900 -198.23672 -198.23672 0.23042257 0.10120664 0.15363049 0.43643058 -198.23672 0 2502000 -198.23672 -198.23672 -0.21405392 -0.47611006 -0.14141623 -0.024635457 -198.23672 0 2502100 -198.23672 -198.23672 0.0056760009 0.023311771 -0.0076685192 0.0013847509 -198.23672 0 2502200 -198.23672 -198.23672 0.0091163684 -0.0046599588 0.020886905 0.011122159 -198.23672 0 2502300 -198.23672 -198.23672 0.011618939 0.016497677 -0.034922151 0.053281292 -198.23672 0 2502400 -198.23672 -198.23672 0.00018525454 0.00029227651 0.00021171515 5.1771972e-05 -198.23672 0 2502500 -198.23672 -198.23672 -2.6539524e-05 -4.2478996e-05 0.00014957106 -0.00018671064 -198.23672 0 2502546 -198.23672 -198.23672 5.1357376e-06 -4.6613011e-06 -8.6566712e-06 2.8725185e-05 -198.23672 0 Loop time of 14.6556 on 1 procs for 955 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.236634482 -198.236715907 -198.236715907 Force two-norm initial, final = 0.240926 1.42182e-07 Force max component initial, final = 0.17426 1.1702e-07 Final line search alpha, max atom move = 1 1.1702e-07 Iterations, force evaluations = 955 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.575 | 13.575 | 13.575 | 0.0 | 92.63 Neigh | 0.19136 | 0.19136 | 0.19136 | 0.0 | 1.31 Comm | 0.21266 | 0.21266 | 0.21266 | 0.0 | 1.45 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.0019848 | 0.0019848 | 0.0019848 | 0.0 | 0.01 Other | | 0.674 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 34 Dangerous builds = 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 : 2502546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2502546 -198.21295 -198.21295 7.5592004 21.759461 -40.359984 41.278124 -198.21295 0 2502600 -198.21324 -198.21324 0.4637218 -0.96464507 -1.8539231 4.2097335 -198.21324 0 2502700 -198.21326 -198.21326 0.050411561 0.097007829 0.1834799 -0.12925305 -198.21326 0 2502800 -198.21327 -198.21327 0.23786432 0.11222061 -0.011230884 0.61260325 -198.21327 0 2502900 -198.21327 -198.21327 -0.05992977 -0.39462838 -0.19423698 0.40907605 -198.21327 0 2503000 -198.21327 -198.21327 0.015791708 0.036725423 -0.0014729619 0.012122663 -198.21327 0 2503100 -198.21327 -198.21327 0.0049419101 0.0060722314 0.0056996317 0.0030538673 -198.21327 0 2503200 -198.21327 -198.21327 0.00079369857 -0.0010519051 -0.00070704396 0.0041400448 -198.21327 0 2503300 -198.21327 -198.21327 -1.7566794e-05 0.00078258205 -0.00052081783 -0.0003144646 -198.21327 0 2503400 -198.21327 -198.21327 -3.2838455e-08 4.5483307e-06 -4.6948436e-06 4.7997539e-08 -198.21327 0 2503500 -198.21327 -198.21327 -9.0279024e-09 -1.0141492e-08 -1.0577858e-08 -6.3643574e-09 -198.21327 0 2503600 -198.21327 -198.21327 -2.2560985e-10 -1.7355674e-10 1.1762314e-09 -1.6795042e-09 -198.21327 0 2503601 -198.21327 -198.21327 1.3800581e-09 -7.7842905e-09 3.890348e-09 8.0341167e-09 -198.21327 0 Loop time of 16.878 on 1 procs for 1055 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.212953068 -198.213265533 -198.213265533 Force two-norm initial, final = 0.2537 4.95104e-11 Force max component initial, final = 0.168175 3.27291e-11 Final line search alpha, max atom move = 1 3.27291e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.53 | 15.53 | 15.53 | 0.0 | 92.01 Neigh | 0.50733 | 0.50733 | 0.50733 | 0.0 | 3.01 Comm | 0.21388 | 0.21388 | 0.21388 | 0.0 | 1.27 Output | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.00 Modify | 0.0022328 | 0.0022328 | 0.0022328 | 0.0 | 0.01 Other | | 0.6241 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 141 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 : 2503601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2503601 -198.17355 -198.17355 15.055481 6.5818939 -34.909887 73.494437 -198.17355 0 2503700 -198.17435 -198.17435 -1.178529 -0.083568463 -4.9909248 1.5389063 -198.17435 0 2503800 -198.17438 -198.17438 0.35246952 0.039038874 0.40341425 0.61495544 -198.17438 0 2503900 -198.17438 -198.17438 0.23046497 0.12870738 0.10549481 0.45719273 -198.17438 0 2504000 -198.17438 -198.17438 0.082205164 -0.037503539 -0.22247778 0.50659681 -198.17438 0 2504100 -198.17438 -198.17438 0.2591471 -0.0068811797 0.26728642 0.51703606 -198.17438 0 2504200 -198.17438 -198.17438 0.17306336 0.15493622 0.10959832 0.25465555 -198.17438 0 2504300 -198.17438 -198.17438 0.019732708 -0.017332791 -0.0087280457 0.08525896 -198.17438 0 2504400 -198.17438 -198.17438 -0.025233879 0.028522666 -0.026163668 -0.078060635 -198.17438 0 2504500 -198.17438 -198.17438 0.00033467241 -0.00038870541 0.0010836527 0.00030906998 -198.17438 0 2504600 -198.17438 -198.17438 0.0007367324 0.0001741375 0.0009738722 0.0010621875 -198.17438 0 2504700 -198.17438 -198.17438 7.1592693e-05 4.6203999e-05 5.3346475e-06 0.00016323943 -198.17438 0 2504800 -198.17438 -198.17438 4.3331579e-08 3.9416071e-07 -5.8606492e-07 3.2189895e-07 -198.17438 0 2504900 -198.17438 -198.17438 -6.5033843e-07 -3.6323963e-07 -9.0957632e-07 -6.7819934e-07 -198.17438 0 2505000 -198.17438 -198.17438 -3.0574611e-11 1.4707672e-09 -2.2835704e-09 7.2107937e-10 -198.17438 0 2505100 -198.17438 -198.17438 -1.1085456e-09 1.8282893e-09 -1.2908399e-09 -3.8630863e-09 -198.17438 0 2505125 -198.17438 -198.17438 -4.1644236e-10 -8.0109549e-10 4.3173865e-09 -4.7656181e-09 -198.17438 0 Loop time of 24.1267 on 1 procs for 1524 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.173551341 -198.174382429 -198.174382429 Force two-norm initial, final = 0.337535 2.6575e-11 Force max component initial, final = 0.29945 1.94142e-11 Final line search alpha, max atom move = 1 1.94142e-11 Iterations, force evaluations = 1524 3047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.286 | 22.286 | 22.286 | 0.0 | 92.37 Neigh | 0.50222 | 0.50222 | 0.50222 | 0.0 | 2.08 Comm | 0.42826 | 0.42826 | 0.42826 | 0.0 | 1.78 Output | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.00 Modify | 0.0034332 | 0.0034332 | 0.0034332 | 0.0 | 0.01 Other | | 0.9059 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 141 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 : 2505125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2505125 -198.12051 -198.12051 17.964582 -10.739975 -30.16074 94.794461 -198.12051 0 2505200 -198.12192 -198.12192 1.7887264 3.6925449 2.5040599 -0.8304256 -198.12192 0 2505300 -198.12195 -198.12195 -0.58811172 -0.66823373 -0.55649096 -0.53961047 -198.12195 0 2505400 -198.12196 -198.12196 0.13974753 0.18630204 0.23948734 -0.0065468019 -198.12196 0 2505500 -198.12196 -198.12196 -0.055421762 -0.055190866 0.010779651 -0.12185407 -198.12196 0 2505600 -198.12196 -198.12196 0.18955918 0.38426164 0.17131505 0.013100856 -198.12196 0 2505700 -198.12196 -198.12196 -0.0039804629 0.011311413 0.0098815081 -0.03313431 -198.12196 0 2505800 -198.12196 -198.12196 -0.0047017624 -0.0037227021 -0.00035917137 -0.010023414 -198.12196 0 2505900 -198.12196 -198.12196 -5.0972421e-05 1.7737459e-05 -0.00020253592 3.1881199e-05 -198.12196 0 2506000 -198.12196 -198.12196 -4.7059317e-06 -2.0035742e-06 -7.7238405e-06 -4.3903804e-06 -198.12196 0 2506100 -198.12196 -198.12196 -2.1724679e-09 1.5689355e-08 -7.851943e-09 -1.4354816e-08 -198.12196 0 2506136 -198.12196 -198.12196 8.3644953e-10 -5.257e-10 7.3233247e-10 2.3027161e-09 -198.12196 0 Loop time of 16.2478 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.120507246 -198.121961143 -198.121961143 Force two-norm initial, final = 0.415068 2.21478e-11 Force max component initial, final = 0.386286 9.38161e-12 Final line search alpha, max atom move = 1 9.38161e-12 Iterations, force evaluations = 1011 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.657 | 14.657 | 14.657 | 0.0 | 90.21 Neigh | 0.65113 | 0.65113 | 0.65113 | 0.0 | 4.01 Comm | 0.24847 | 0.24847 | 0.24847 | 0.0 | 1.53 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.0022633 | 0.0022633 | 0.0022633 | 0.0 | 0.01 Other | | 0.6888 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 148 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 : 2506136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2506136 -198.05712 -198.05712 21.934235 -27.347636 -25.083689 118.23403 -198.05712 0 2506200 -198.05901 -198.05901 4.3494431 11.279408 -1.6012273 3.370148 -198.05901 0 2506300 -198.05916 -198.05916 0.3841211 -1.4997984 5.3416819 -2.6895203 -198.05916 0 2506400 -198.05919 -198.05919 -0.47419518 -0.093345412 -1.0889603 -0.24027979 -198.05919 0 2506500 -198.05919 -198.05919 -0.12044562 -0.15192591 -0.11690387 -0.092507079 -198.05919 0 2506600 -198.0592 -198.0592 -0.11529702 -0.032232303 -0.32262393 0.0089651637 -198.0592 0 2506700 -198.0592 -198.0592 -0.1560495 -0.30485794 -0.37011273 0.20682217 -198.0592 0 2506800 -198.0592 -198.0592 -0.10128905 -0.28818589 -0.25134406 0.23566281 -198.0592 0 2506900 -198.0592 -198.0592 0.019740217 0.0076562795 0.032961502 0.01860287 -198.0592 0 2507000 -198.0592 -198.0592 0.0028285437 0.02692868 0.016047957 -0.034491006 -198.0592 0 2507100 -198.0592 -198.0592 -0.019856926 0.042814906 -0.034983197 -0.067402488 -198.0592 0 2507200 -198.0592 -198.0592 -0.012927358 -0.011850302 -0.0090871383 -0.017844633 -198.0592 0 2507300 -198.0592 -198.0592 -0.0024730782 -0.0013260625 -0.0017514899 -0.0043416822 -198.0592 0 2507400 -198.0592 -198.0592 -0.0032776381 -0.0016664942 -0.0012942282 -0.0068721918 -198.0592 0 2507500 -198.0592 -198.0592 0.0011061323 0.00081741592 0.0010409938 0.0014599871 -198.0592 0 2507600 -198.0592 -198.0592 -2.9478641e-05 -0.00066310341 0.00049920212 7.5465368e-05 -198.0592 0 2507620 -198.0592 -198.0592 -5.787708e-06 -5.9808165e-06 -5.3930929e-06 -5.9892146e-06 -198.0592 0 Loop time of 24.0703 on 1 procs for 1484 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.057115711 -198.059198391 -198.059198391 Force two-norm initial, final = 0.513738 2.66252e-07 Force max component initial, final = 0.481885 7.51949e-08 Final line search alpha, max atom move = 0.5 3.75974e-08 Iterations, force evaluations = 1484 2968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.59 | 21.59 | 21.59 | 0.0 | 89.69 Neigh | 0.98676 | 0.98676 | 0.98676 | 0.0 | 4.10 Comm | 0.45532 | 0.45532 | 0.45532 | 0.0 | 1.89 Output | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.00 Modify | 0.0036564 | 0.0036564 | 0.0036564 | 0.0 | 0.02 Other | | 1.034 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 244 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2507620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2507620 -197.98738 -197.98738 25.166974 -37.650274 -19.579922 132.73112 -197.98738 0 2507700 -197.98987 -197.98987 -0.17819378 -0.82207226 -0.39728193 0.68477286 -197.98987 0 2507800 -197.98992 -197.98992 -1.0795357 -2.0821292 -1.9522846 0.79580666 -197.98992 0 2507900 -197.98993 -197.98993 0.204119 -0.52832856 -0.032302535 1.1729881 -197.98993 0 2508000 -197.98993 -197.98993 -0.22370514 -0.63012785 -0.48230013 0.44131255 -197.98993 0 2508100 -197.98994 -197.98994 -0.12573218 -0.19784269 -0.21625477 0.036900937 -197.98994 0 2508200 -197.98994 -197.98994 -0.1481912 -0.25933283 -0.25778646 0.072545708 -197.98994 0 2508300 -197.98994 -197.98994 -0.023413081 -0.061781438 -0.057818972 0.049361167 -197.98994 0 2508400 -197.98994 -197.98994 0.077664623 0.14365883 0.13996625 -0.050631203 -197.98994 0 2508500 -197.98994 -197.98994 0.012832119 0.0049028937 0.0032698554 0.030323608 -197.98994 0 2508600 -197.98994 -197.98994 -0.00091464685 -0.0039452744 -0.004129572 0.0053309059 -197.98994 0 2508700 -197.98994 -197.98994 -0.010446186 -0.0052958292 -0.005317942 -0.020724787 -197.98994 0 2508800 -197.98994 -197.98994 0.045989561 0.008069992 0.035744805 0.094153887 -197.98994 0 2508900 -197.98994 -197.98994 0.035326048 -0.031188389 0.0094627792 0.12770376 -197.98994 0 2509000 -197.98994 -197.98994 -0.011211778 -0.01443662 -0.014511198 -0.0046875158 -197.98994 0 2509100 -197.98994 -197.98994 -0.01594446 0.025357407 0.02600748 -0.099198267 -197.98994 0 2509200 -197.98994 -197.98994 -0.0017396409 -0.0017352068 -0.0017635919 -0.0017201241 -197.98994 0 2509229 -197.98994 -197.98994 -0.001048839 0.0022954019 0.0031016505 -0.0085435695 -197.98994 0 Loop time of 25.8364 on 1 procs for 1609 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.987380576 -197.989935724 -197.989935724 Force two-norm initial, final = 0.577611 3.82333e-05 Force max component initial, final = 0.541079 3.48171e-05 Final line search alpha, max atom move = 1 3.48171e-05 Iterations, force evaluations = 1609 3218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.608 | 23.608 | 23.608 | 0.0 | 91.37 Neigh | 0.71164 | 0.71164 | 0.71164 | 0.0 | 2.75 Comm | 0.47535 | 0.47535 | 0.47535 | 0.0 | 1.84 Output | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.00 Modify | 0.040893 | 0.040893 | 0.040893 | 0.0 | 0.16 Other | | 1 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 158 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2509229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2509229 -197.91547 -197.91547 25.69368 -48.570045 -14.136092 139.78718 -197.91547 0 2509300 -197.91806 -197.91806 0.25703002 1.3869147 -0.4225185 -0.1933061 -197.91806 0 2509400 -197.9182 -197.9182 0.70553154 1.6174995 -0.42285345 0.92194857 -197.9182 0 2509500 -197.9182 -197.9182 0.12009046 -0.0061596384 0.091771785 0.27465924 -197.9182 0 2509600 -197.9182 -197.9182 0.088885406 0.20827693 -0.035426511 0.093805794 -197.9182 0 2509700 -197.9182 -197.9182 -0.13234687 -0.19516903 -0.23708475 0.035213183 -197.9182 0 2509800 -197.9182 -197.9182 -0.11432777 -0.20891574 -0.21543275 0.081365175 -197.9182 0 2509900 -197.9182 -197.9182 -0.038003346 -0.089048039 -0.071565956 0.046603956 -197.9182 0 2510000 -197.9182 -197.9182 -0.007887996 -0.0096919118 -0.0096791993 -0.0042928768 -197.9182 0 2510100 -197.9182 -197.9182 -0.025268512 -0.049188715 -0.049104023 0.022487201 -197.9182 0 2510200 -197.9182 -197.9182 -0.034777278 -0.054179981 -0.054165159 0.0040133057 -197.9182 0 2510300 -197.9182 -197.9182 0.023472451 0.028250624 0.028249929 0.013916799 -197.9182 0 2510400 -197.9182 -197.9182 -0.01237918 -0.0087519287 0.0038073798 -0.032192992 -197.9182 0 2510500 -197.9182 -197.9182 -0.037980248 -0.048172899 0.0017773874 -0.067545233 -197.9182 0 2510600 -197.9182 -197.9182 0.0103142 0.0050853747 -0.0014419117 0.027299137 -197.9182 0 2510700 -197.9182 -197.9182 -0.0051146377 -0.010613879 -0.0079046879 0.0031746535 -197.9182 0 2510800 -197.9182 -197.9182 -0.0035327841 -0.001105225 -0.011692493 0.0021993653 -197.9182 0 2510900 -197.9182 -197.9182 0.00042845826 0.0014741194 -0.00058425143 0.00039550677 -197.9182 0 2511000 -197.9182 -197.9182 2.8333191e-06 -7.0785131e-07 1.0266459e-05 -1.0586499e-06 -197.9182 0 2511100 -197.9182 -197.9182 3.7118338e-06 -1.3847484e-06 7.413004e-06 5.1072458e-06 -197.9182 0 2511200 -197.9182 -197.9182 -3.4166108e-08 3.944898e-07 -6.5552462e-07 1.585365e-07 -197.9182 0 2511300 -197.9182 -197.9182 4.5965557e-08 6.6994649e-08 2.0610461e-08 5.029156e-08 -197.9182 0 2511373 -197.9182 -197.9182 -4.3897081e-09 -4.6295716e-09 -2.5795672e-09 -5.9599854e-09 -197.9182 0 Loop time of 34.0024 on 1 procs for 2144 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.915473147 -197.918200885 -197.918200885 Force two-norm initial, final = 0.615783 3.26894e-11 Force max component initial, final = 0.569888 2.4292e-11 Final line search alpha, max atom move = 1 2.4292e-11 Iterations, force evaluations = 2144 4286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.547 | 31.547 | 31.547 | 0.0 | 92.78 Neigh | 0.4848 | 0.4848 | 0.4848 | 0.0 | 1.43 Comm | 0.43336 | 0.43336 | 0.43336 | 0.0 | 1.27 Output | 0.0010533 | 0.0010533 | 0.0010533 | 0.0 | 0.00 Modify | 0.01764 | 0.01764 | 0.01764 | 0.0 | 0.05 Other | | 1.519 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 2511373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2511373 -197.845 -197.845 24.161359 -53.864816 -11.266071 137.61497 -197.845 0 2511400 -197.84731 -197.84731 -6.0774601 -3.6805122 -1.833428 -12.71844 -197.84731 0 2511500 -197.84758 -197.84758 0.59158293 -1.8313479 0.85115872 2.754938 -197.84758 0 2511600 -197.84761 -197.84761 -0.50096627 0.92333371 -1.5180524 -0.90818016 -197.84761 0 2511700 -197.84762 -197.84762 0.2949504 0.11301531 0.072720079 0.69911582 -197.84762 0 2511800 -197.84762 -197.84762 -0.11417727 -0.1342395 -0.13371849 -0.074573814 -197.84762 0 2511900 -197.84762 -197.84762 -0.1043316 -0.16951773 -0.16861032 0.025133251 -197.84762 0 2512000 -197.84762 -197.84762 -0.052415628 -0.10564943 -0.10497349 0.05337604 -197.84762 0 2512100 -197.84762 -197.84762 0.0063307224 0.018494106 0.019716528 -0.019218467 -197.84762 0 2512200 -197.84762 -197.84762 -0.0065777244 -0.0053222212 -0.0022623854 -0.012148567 -197.84762 0 2512300 -197.84762 -197.84762 0.0025589775 0.0026384842 0.0025975767 0.0024408716 -197.84762 0 2512400 -197.84762 -197.84762 7.4598951e-05 8.191616e-05 7.1471445e-05 7.0409248e-05 -197.84762 0 2512500 -197.84762 -197.84762 2.131012e-07 1.9432292e-07 1.9732365e-07 2.4765701e-07 -197.84762 0 2512600 -197.84762 -197.84762 -1.0510327e-10 -1.9019122e-09 1.929872e-10 1.3936152e-09 -197.84762 0 2512700 -197.84762 -197.84762 -5.6078335e-10 -2.9729459e-09 -1.5397383e-10 1.4445696e-09 -197.84762 0 2512800 -197.84762 -197.84762 -1.4369624e-09 -4.1061073e-09 -1.0317282e-09 8.2694842e-10 -197.84762 0 2512900 -197.84762 -197.84762 -6.0777611e-11 -1.1756568e-09 -1.4151995e-09 2.4085235e-09 -197.84762 0 2512980 -197.84762 -197.84762 1.2519095e-10 4.4906395e-11 1.6580378e-10 1.6486267e-10 -197.84762 0 Loop time of 26.2527 on 1 procs for 1607 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.845004241 -197.847618875 -197.847618875 Force two-norm initial, final = 0.613886 1.28806e-12 Force max component initial, final = 0.561167 6.7624e-13 Final line search alpha, max atom move = 1 6.7624e-13 Iterations, force evaluations = 1607 3214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.978 | 23.978 | 23.978 | 0.0 | 91.34 Neigh | 0.9297 | 0.9297 | 0.9297 | 0.0 | 3.54 Comm | 0.36699 | 0.36699 | 0.36699 | 0.0 | 1.40 Output | 0.00078917 | 0.00078917 | 0.00078917 | 0.0 | 0.00 Modify | 0.0041935 | 0.0041935 | 0.0041935 | 0.0 | 0.02 Other | | 0.9727 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 250 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2512980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2512980 -197.7788 -197.7788 22.145573 -54.740196 -9.0666675 130.24358 -197.7788 0 2513000 -197.78076 -197.78076 1.9987417 8.4483593 -0.031212827 -2.4209212 -197.78076 0 2513100 -197.78101 -197.78101 3.4672314 4.6120703 6.6045641 -0.81494019 -197.78101 0 2513200 -197.78108 -197.78108 -1.3472637 -0.086197197 -2.1906335 -1.7649604 -197.78108 0 2513300 -197.7811 -197.7811 -0.53903977 -0.21090804 -0.63760697 -0.76860431 -197.7811 0 2513400 -197.7811 -197.7811 0.48534242 0.542302 0.45255113 0.46117413 -197.7811 0 2513500 -197.7811 -197.7811 -0.19082204 -0.28705595 -0.28487451 -0.00053565772 -197.7811 0 2513600 -197.78111 -197.78111 -0.18562795 -0.30809639 -0.30424413 0.055456653 -197.78111 0 2513700 -197.78111 -197.78111 0.035281947 -0.027587035 -0.11296308 0.24639596 -197.78111 0 2513800 -197.78111 -197.78111 0.01115255 -0.030354189 -0.029436257 0.093248095 -197.78111 0 2513900 -197.78111 -197.78111 0.02659598 0.013787077 0.077178845 -0.011177981 -197.78111 0 2514000 -197.78111 -197.78111 7.472178e-06 -0.0051236175 -0.0010680747 0.0062141087 -197.78111 0 2514047 -197.78111 -197.78111 1.1705074e-06 -5.1531263e-05 -3.1257665e-05 8.630045e-05 -197.78111 0 Loop time of 17.9224 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.778803936 -197.781105308 -197.781105308 Force two-norm initial, final = 0.586291 1.26824e-06 Force max component initial, final = 0.531238 3.51933e-07 Final line search alpha, max atom move = 0.5 1.75966e-07 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.639 | 15.639 | 15.639 | 0.0 | 87.26 Neigh | 1.1175 | 1.1175 | 1.1175 | 0.0 | 6.24 Comm | 0.38907 | 0.38907 | 0.38907 | 0.0 | 2.17 Output | 0.00054336 | 0.00054336 | 0.00054336 | 0.0 | 0.00 Modify | 0.010852 | 0.010852 | 0.010852 | 0.0 | 0.06 Other | | 0.7658 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 272 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2514047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2514047 -197.71928 -197.71928 21.744079 -49.893688 -4.4787029 119.60463 -197.71928 0 2514100 -197.72106 -197.72106 0.33777429 -0.71598655 1.3036564 0.42565302 -197.72106 0 2514200 -197.72115 -197.72115 2.7351712 2.2137468 4.362592 1.6291748 -197.72115 0 2514300 -197.72116 -197.72116 -0.042744952 -0.10621295 -0.00032143777 -0.021700465 -197.72116 0 2514400 -197.72116 -197.72116 0.082766008 0.054642065 0.048575607 0.14508035 -197.72116 0 2514500 -197.72116 -197.72116 -0.15569577 -0.25108511 -0.1651849 -0.050817289 -197.72116 0 2514600 -197.72116 -197.72116 -0.0030799322 -0.012291791 -0.01202813 0.015080124 -197.72116 0 2514700 -197.72116 -197.72116 0.011575993 0.013052647 0.014477482 0.0071978481 -197.72116 0 2514800 -197.72116 -197.72116 0.00013386684 -0.0088655175 0.04047842 -0.031211302 -197.72116 0 2514900 -197.72116 -197.72116 -2.2354991e-05 0.00031570587 -0.00034677825 -3.5992587e-05 -197.72116 0 2515000 -197.72116 -197.72116 -7.0406723e-07 -4.6406609e-06 3.9386052e-06 -1.410146e-06 -197.72116 0 2515100 -197.72116 -197.72116 -3.122591e-08 4.032852e-08 -3.3229437e-07 1.9828812e-07 -197.72116 0 2515200 -197.72116 -197.72116 4.4231084e-10 1.4340545e-10 -1.3956515e-10 1.3230922e-09 -197.72116 0 2515300 -197.72116 -197.72116 1.3926007e-10 1.2291529e-09 -3.0793723e-10 -5.0343547e-10 -197.72116 0 2515355 -197.72116 -197.72116 2.808742e-10 -2.0515274e-10 2.533535e-10 7.9442184e-10 -197.72116 0 Loop time of 21.0985 on 1 procs for 1308 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.719281247 -197.721161342 -197.721161342 Force two-norm initial, final = 0.536921 3.60341e-12 Force max component initial, final = 0.487957 3.24054e-12 Final line search alpha, max atom move = 1 3.24054e-12 Iterations, force evaluations = 1308 2615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.348 | 19.348 | 19.348 | 0.0 | 91.70 Neigh | 0.59026 | 0.59026 | 0.59026 | 0.0 | 2.80 Comm | 0.2404 | 0.2404 | 0.2404 | 0.0 | 1.14 Output | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.00 Modify | 0.0033028 | 0.0033028 | 0.0033028 | 0.0 | 0.02 Other | | 0.9156 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 154 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 : 2515355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2515355 -197.66836 -197.66836 17.783745 -44.538442 -4.7135148 102.60319 -197.66836 0 2515400 -197.66965 -197.66965 -3.9358925 -4.1226209 -2.3829146 -5.3021419 -197.66965 0 2515500 -197.66971 -197.66971 -0.15952053 -0.42736293 2.2522265 -2.3034252 -197.66971 0 2515600 -197.66973 -197.66973 0.40692257 0.67967018 0.43625923 0.10483831 -197.66973 0 2515700 -197.66973 -197.66973 0.20731773 -0.089069753 -0.14169467 0.8527176 -197.66973 0 2515800 -197.66973 -197.66973 -0.027405605 -0.036268016 -0.036011925 -0.0099368746 -197.66973 0 2515900 -197.66973 -197.66973 0.13567955 0.076915753 0.083083843 0.24703906 -197.66973 0 2516000 -197.66973 -197.66973 0.020509474 0.013189404 0.013991923 0.034347095 -197.66973 0 2516100 -197.66973 -197.66973 -0.015925614 -0.012520783 -0.018122616 -0.017133443 -197.66973 0 2516200 -197.66973 -197.66973 -0.0010585957 -0.0011510925 -0.00092911537 -0.0010955793 -197.66973 0 2516300 -197.66973 -197.66973 -2.8645262e-05 -7.8774882e-05 -2.3058623e-05 1.589772e-05 -197.66973 0 2516400 -197.66973 -197.66973 -2.8714017e-09 1.1377654e-08 -2.7675877e-08 7.684017e-09 -197.66973 0 2516500 -197.66973 -197.66973 6.4939069e-09 8.3619555e-08 -1.9965691e-08 -4.4172143e-08 -197.66973 0 2516566 -197.66973 -197.66973 -3.096304e-09 1.8500218e-10 -2.1082608e-09 -7.3656533e-09 -197.66973 0 Loop time of 20.3159 on 1 procs for 1211 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.66836043 -197.669734609 -197.669734609 Force two-norm initial, final = 0.463536 3.49464e-11 Force max component initial, final = 0.418691 3.00531e-11 Final line search alpha, max atom move = 1 3.00531e-11 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.016 | 18.016 | 18.016 | 0.0 | 88.68 Neigh | 1.2288 | 1.2288 | 1.2288 | 0.0 | 6.05 Comm | 0.30467 | 0.30467 | 0.30467 | 0.0 | 1.50 Output | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.00 Modify | 0.0031574 | 0.0031574 | 0.0031574 | 0.0 | 0.02 Other | | 0.7624 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 297 Dangerous builds = 206 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2516566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2516566 -197.62733 -197.62733 13.801105 -38.646655 -2.433596 82.483567 -197.62733 0 2516600 -197.62814 -197.62814 0.35815843 1.0547971 -0.56355701 0.58323517 -197.62814 0 2516700 -197.6282 -197.6282 0.44084954 2.2183041 -0.30978817 -0.58596726 -197.6282 0 2516800 -197.62822 -197.62822 -0.0099004524 -0.15514827 -0.02114189 0.14658881 -197.62822 0 2516900 -197.62822 -197.62822 -0.032498435 -0.097455735 -0.12843488 0.1283953 -197.62822 0 2517000 -197.62822 -197.62822 -0.0079933452 -0.014304426 -0.0066042452 -0.0030713643 -197.62822 0 2517100 -197.62822 -197.62822 0.012480998 0.0088324607 0.025273724 0.0033368087 -197.62822 0 2517200 -197.62822 -197.62822 0.00024332845 0.00052117831 0.00021022937 -1.4223404e-06 -197.62822 0 2517220 -197.62822 -197.62822 -0.001162588 -0.0028188941 -0.0021716853 0.0015028153 -197.62822 0 Loop time of 11.0484 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.627334516 -197.628220741 -197.628220741 Force two-norm initial, final = 0.377221 1.76201e-05 Force max component initial, final = 0.336656 1.1509e-05 Final line search alpha, max atom move = 1 1.1509e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7439 | 9.7439 | 9.7439 | 0.0 | 88.19 Neigh | 0.70362 | 0.70362 | 0.70362 | 0.0 | 6.37 Comm | 0.14523 | 0.14523 | 0.14523 | 0.0 | 1.31 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0016634 | 0.0016634 | 0.0016634 | 0.0 | 0.02 Other | | 0.4537 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 174 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2517220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2517220 -197.59728 -197.59728 11.096097 -26.603431 -1.2937958 61.185517 -197.59728 0 2517300 -197.59773 -197.59773 -0.98212845 -2.7620745 -1.6068839 1.422573 -197.59773 0 2517400 -197.59775 -197.59775 -1.8064739 -2.7227462 -2.7431996 0.046524097 -197.59775 0 2517500 -197.59776 -197.59776 -1.7022485 -2.4522662 -2.5493521 -0.10512729 -197.59776 0 2517600 -197.59776 -197.59776 -0.023378853 0.0080936573 0.043674657 -0.12190487 -197.59776 0 2517700 -197.59776 -197.59776 -0.0017751258 0.16733268 0.24172322 -0.41438128 -197.59776 0 2517800 -197.59777 -197.59777 -0.16407975 -0.12932377 0.066924285 -0.42983975 -197.59777 0 2517900 -197.59777 -197.59777 -0.0033753805 0.0094812841 0.0051964459 -0.024803872 -197.59777 0 2518000 -197.59777 -197.59777 -0.019252169 -0.0025280052 -0.029704566 -0.025523935 -197.59777 0 2518100 -197.59777 -197.59777 0.00015679448 0.00038504411 0.00025858775 -0.0001732484 -197.59777 0 2518200 -197.59777 -197.59777 0.00036740599 -0.0013468845 -0.00049677167 0.0029458742 -197.59777 0 2518300 -197.59777 -197.59777 -2.5238476e-05 -1.797824e-05 -2.4412887e-05 -3.33243e-05 -197.59777 0 2518400 -197.59777 -197.59777 -3.2068372e-06 1.1064286e-07 -7.3897824e-06 -2.3413719e-06 -197.59777 0 2518500 -197.59777 -197.59777 2.148388e-08 1.0012882e-07 1.0525934e-07 -1.4093652e-07 -197.59777 0 2518600 -197.59777 -197.59777 5.5443639e-10 2.781601e-09 3.0662704e-09 -4.1845622e-09 -197.59777 0 2518700 -197.59777 -197.59777 -8.1406699e-10 -1.0295049e-09 -6.6884918e-10 -7.4384687e-10 -197.59777 0 2518800 -197.59777 -197.59777 5.0077959e-10 2.3725225e-10 9.5917698e-10 3.0590954e-10 -197.59777 0 2518833 -197.59777 -197.59777 -4.5965474e-10 -9.2035891e-10 -5.3666269e-10 7.8057391e-11 -197.59777 0 Loop time of 27.1102 on 1 procs for 1613 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.597282368 -197.597765106 -197.597765106 Force two-norm initial, final = 0.276351 4.41964e-12 Force max component initial, final = 0.249769 3.75792e-12 Final line search alpha, max atom move = 1 3.75792e-12 Iterations, force evaluations = 1613 3224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.752 | 23.752 | 23.752 | 0.0 | 87.61 Neigh | 1.6961 | 1.6961 | 1.6961 | 0.0 | 6.26 Comm | 0.54886 | 0.54886 | 0.54886 | 0.0 | 2.02 Output | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.00 Modify | 0.0042245 | 0.0042245 | 0.0042245 | 0.0 | 0.02 Other | | 1.108 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 414 Dangerous builds = 347 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2518833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2518833 -197.57884 -197.57884 7.3837192 -16.053327 0.15396918 38.050515 -197.57884 0 2518900 -197.57902 -197.57902 1.6216702 0.93421199 2.3835253 1.5472734 -197.57902 0 2519000 -197.57903 -197.57903 0.39745972 -0.70064153 0.28143007 1.6115906 -197.57903 0 2519100 -197.57903 -197.57903 0.047458618 0.17884588 0.38638429 -0.42285431 -197.57903 0 2519200 -197.57903 -197.57903 -0.11166589 -0.082799589 -0.32241112 0.070213048 -197.57903 0 2519300 -197.57903 -197.57903 -0.0037885887 -0.001208943 -0.0062342506 -0.0039225723 -197.57903 0 2519400 -197.57903 -197.57903 -0.00070178164 -0.00070417055 -0.00067769386 -0.00072348053 -197.57903 0 2519500 -197.57903 -197.57903 -0.00061234399 -0.0010990349 -0.00026155752 -0.00047643955 -197.57903 0 2519600 -197.57903 -197.57903 1.9927901e-06 -2.1490599e-05 -0.00015463712 0.00018210609 -197.57903 0 2519700 -197.57903 -197.57903 5.6335597e-08 1.2851616e-07 -7.8178356e-09 4.830847e-08 -197.57903 0 2519718 -197.57903 -197.57903 2.0806805e-08 1.5762489e-08 2.3749778e-08 2.2908146e-08 -197.57903 0 Loop time of 14.2 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.578842903 -197.579032396 -197.579032396 Force two-norm initial, final = 0.171074 1.58806e-10 Force max component initial, final = 0.155347 9.69673e-11 Final line search alpha, max atom move = 1 9.69673e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.083 | 13.083 | 13.083 | 0.0 | 92.14 Neigh | 0.32789 | 0.32789 | 0.32789 | 0.0 | 2.31 Comm | 0.18848 | 0.18848 | 0.18848 | 0.0 | 1.33 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.010412 | 0.010412 | 0.010412 | 0.0 | 0.07 Other | | 0.5896 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 2519718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2519718 -197.57238 -197.57238 2.0214897 -6.9387976 -0.40095886 13.404226 -197.57238 0 2519800 -197.5724 -197.5724 0.044698587 0.18516454 0.41571137 -0.46678015 -197.5724 0 2519900 -197.5724 -197.5724 -0.070593431 -0.10408258 -0.022824681 -0.084873034 -197.5724 0 2520000 -197.57241 -197.57241 0.27624365 0.31164223 0.30778548 0.20930325 -197.57241 0 2520100 -197.57241 -197.57241 0.010465169 0.0024588593 0.035091044 -0.0061543973 -197.57241 0 2520200 -197.57241 -197.57241 -0.00050837105 -0.018280884 -0.0018965233 0.018652295 -197.57241 0 2520300 -197.57241 -197.57241 8.1973137e-05 0.00030098708 -2.4233975e-05 -3.0833695e-05 -197.57241 0 2520356 -197.57241 -197.57241 8.4957686e-05 -0.0011504739 6.9941681e-05 0.0013354052 -197.57241 0 Loop time of 10.1816 on 1 procs for 638 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.572376695 -197.572405145 -197.572405145 Force two-norm initial, final = 0.0626856 1.24618e-05 Force max component initial, final = 0.0547296 5.45238e-06 Final line search alpha, max atom move = 1 5.45238e-06 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.399 | 9.399 | 9.399 | 0.0 | 92.31 Neigh | 0.21258 | 0.21258 | 0.21258 | 0.0 | 2.09 Comm | 0.10172 | 0.10172 | 0.10172 | 0.0 | 1.00 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.0017319 | 0.0017319 | 0.0017319 | 0.0 | 0.02 Other | | 0.4663 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 2520356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2520356 -197.57791 -197.57791 -2.2659083 4.9973153 0.084300953 -11.879341 -197.57791 0 2520400 -197.57793 -197.57793 -0.13139779 -0.080137459 -0.15736547 -0.15669044 -197.57793 0 2520500 -197.57793 -197.57793 0.010578315 0.044218817 0.043201803 -0.055685675 -197.57793 0 2520600 -197.57793 -197.57793 -0.016542271 -0.0048951673 -0.0060086305 -0.038723015 -197.57793 0 2520700 -197.57793 -197.57793 -0.0098830823 0.0080494684 0.0063311585 -0.044029874 -197.57793 0 2520800 -197.57793 -197.57793 0.019405695 0.017191634 0.010529763 0.030495687 -197.57793 0 2520900 -197.57793 -197.57793 -0.0056319501 -0.0060601574 -0.0049048565 -0.0059308364 -197.57793 0 2521000 -197.57793 -197.57793 8.7950952e-05 0.0013697996 -0.0041694895 0.0030635427 -197.57793 0 2521032 -197.57793 -197.57793 0.00078024532 0.0066320826 0.0010404525 -0.0053317992 -197.57793 0 Loop time of 10.6477 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.577908282 -197.577930917 -197.577930917 Force two-norm initial, final = 0.0534884 3.53791e-05 Force max component initial, final = 0.0485047 2.70783e-05 Final line search alpha, max atom move = 1 2.70783e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9388 | 9.9388 | 9.9388 | 0.0 | 93.34 Neigh | 0.10061 | 0.10061 | 0.10061 | 0.0 | 0.94 Comm | 0.18 | 0.18 | 0.18 | 0.0 | 1.69 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0017812 | 0.0017812 | 0.0017812 | 0.0 | 0.02 Other | | 0.4262 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2521032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2521032 -197.59528 -197.59528 -6.6589857 15.123074 -0.30970175 -34.79033 -197.59528 0 2521100 -197.59542 -197.59542 -1.3638657 -1.6453591 -1.8435025 -0.60273557 -197.59542 0 2521200 -197.59543 -197.59543 0.66909354 0.56396985 0.65016945 0.79314133 -197.59543 0 2521300 -197.59544 -197.59544 -0.19913076 -0.12903828 -0.091669969 -0.37668402 -197.59544 0 2521400 -197.59544 -197.59544 0.013664026 0.0056549678 0.043145419 -0.0078083093 -197.59544 0 2521500 -197.59544 -197.59544 -0.10967371 -0.114444 -0.18525396 -0.029323162 -197.59544 0 2521600 -197.59544 -197.59544 -0.061712272 -0.11484244 -0.11506509 0.044770717 -197.59544 0 2521700 -197.59544 -197.59544 -0.044859018 -0.0990716 -0.072179384 0.036673931 -197.59544 0 2521800 -197.59544 -197.59544 -0.019782902 -0.035571177 0.012813911 -0.036591441 -197.59544 0 2521900 -197.59544 -197.59544 -0.0019564713 0.0204517 0.017522106 -0.04384322 -197.59544 0 2522000 -197.59544 -197.59544 0.0052987747 0.0082446026 0.0028315548 0.0048201666 -197.59544 0 2522100 -197.59544 -197.59544 5.5310021e-05 0.0008511578 0.0010944902 -0.0017797179 -197.59544 0 2522200 -197.59544 -197.59544 -6.4798807e-05 -4.7423233e-05 -6.8357999e-05 -7.8615191e-05 -197.59544 0 2522300 -197.59544 -197.59544 -4.762176e-05 -4.7039534e-05 -3.2090087e-05 -6.3735659e-05 -197.59544 0 2522400 -197.59544 -197.59544 -5.2313685e-05 -2.6859392e-05 -6.032526e-05 -6.9756403e-05 -197.59544 0 2522500 -197.59544 -197.59544 1.7142608e-06 1.9129258e-06 1.5013287e-06 1.728528e-06 -197.59544 0 2522600 -197.59544 -197.59544 -9.7860814e-11 -5.0044823e-10 -1.5605385e-10 3.6291963e-10 -197.59544 0 2522700 -197.59544 -197.59544 4.3324148e-11 -9.1379965e-11 -1.0257673e-11 2.3161008e-10 -197.59544 0 2522758 -197.59544 -197.59544 3.6027263e-10 9.5482649e-10 -1.1514298e-10 2.4113438e-10 -197.59544 0 Loop time of 27.6207 on 1 procs for 1726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.595275956 -197.595436741 -197.595436741 Force two-norm initial, final = 0.157137 4.40898e-12 Force max component initial, final = 0.142049 3.89802e-12 Final line search alpha, max atom move = 1 3.89802e-12 Iterations, force evaluations = 1726 3451 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.098 | 25.098 | 25.098 | 0.0 | 90.87 Neigh | 0.66654 | 0.66654 | 0.66654 | 0.0 | 2.41 Comm | 0.51497 | 0.51497 | 0.51497 | 0.0 | 1.86 Output | 0.017081 | 0.017081 | 0.017081 | 0.0 | 0.06 Modify | 0.012819 | 0.012819 | 0.012819 | 0.0 | 0.05 Other | | 1.312 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 156 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 : 2522758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2522758 -197.6242 -197.6242 -9.9009539 25.103711 1.5068636 -56.313436 -197.6242 0 2522800 -197.62458 -197.62458 -5.9495501 -5.8940217 -10.481792 -1.4728366 -197.62458 0 2522900 -197.62462 -197.62462 -1.1571209 -2.1876932 -1.3343533 0.050683751 -197.62462 0 2523000 -197.62463 -197.62463 -0.50964371 -0.39554152 1.1800557 -2.3134453 -197.62463 0 2523100 -197.62463 -197.62463 -0.17593331 -0.072012736 0.058781112 -0.51456831 -197.62463 0 2523200 -197.62463 -197.62463 -0.15032433 -0.069926916 -0.091991266 -0.28905481 -197.62463 0 2523300 -197.62463 -197.62463 0.07579971 0.019349228 0.18813428 0.019915622 -197.62463 0 2523400 -197.62463 -197.62463 0.035583803 0.006445365 0.0061806098 0.094125434 -197.62463 0 2523500 -197.62463 -197.62463 -0.011527388 -0.017719202 -0.021428577 0.0045656139 -197.62463 0 2523600 -197.62463 -197.62463 0.034168867 0.032244421 0.014166594 0.056095585 -197.62463 0 2523700 -197.62463 -197.62463 0.002358067 0.0040878723 0.0098355713 -0.0068492426 -197.62463 0 2523760 -197.62463 -197.62463 0.0035392645 0.0039392721 -0.002383728 0.0090622495 -197.62463 0 Loop time of 17.0665 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.624201137 -197.624629286 -197.624629286 Force two-norm initial, final = 0.25546 4.83726e-05 Force max component initial, final = 0.22991 3.70006e-05 Final line search alpha, max atom move = 1 3.70006e-05 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.934 | 14.934 | 14.934 | 0.0 | 87.50 Neigh | 1.1249 | 1.1249 | 1.1249 | 0.0 | 6.59 Comm | 0.28477 | 0.28477 | 0.28477 | 0.0 | 1.67 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.09 Other | | 0.7074 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 278 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2523760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2523760 -197.66398 -197.66398 -13.278892 34.435555 2.8241133 -77.096346 -197.66398 0 2523800 -197.66471 -197.66471 1.8482339 3.6020172 0.61652323 1.3261613 -197.66471 0 2523900 -197.66479 -197.66479 0.78512162 0.87700865 0.90707089 0.57128531 -197.66479 0 2524000 -197.66479 -197.66479 -0.44286409 -0.10439856 -0.50910915 -0.71508457 -197.66479 0 2524100 -197.6648 -197.6648 0.13591418 0.1492646 -0.050494209 0.30897215 -197.6648 0 2524200 -197.6648 -197.6648 -0.084862572 -0.091848316 -0.0038505876 -0.15888881 -197.6648 0 2524300 -197.6648 -197.6648 0.0049128163 -0.018193483 -0.014610948 0.04754288 -197.6648 0 2524400 -197.6648 -197.6648 0.0099903214 0.019369865 0.017168425 -0.0065673263 -197.6648 0 2524500 -197.6648 -197.6648 -0.010116498 -0.039968901 -0.0040263578 0.013645766 -197.6648 0 2524600 -197.6648 -197.6648 -2.6114573e-05 -2.8521002e-05 -1.7561654e-05 -3.2261062e-05 -197.6648 0 2524700 -197.6648 -197.6648 4.8375827e-07 1.1873943e-06 -3.1560975e-07 5.7949029e-07 -197.6648 0 2524800 -197.6648 -197.6648 -2.2055115e-08 -3.4596706e-08 -4.2411056e-08 1.0842415e-08 -197.6648 0 2524900 -197.6648 -197.6648 -1.9277233e-09 1.2249561e-08 -1.1735925e-08 -6.2968063e-09 -197.6648 0 2525000 -197.6648 -197.6648 5.5693534e-09 -3.626025e-09 8.4185846e-09 1.1915501e-08 -197.6648 0 2525012 -197.6648 -197.6648 1.5140411e-09 1.0930484e-09 5.8114953e-10 2.8679253e-09 -197.6648 0 Loop time of 20.5675 on 1 procs for 1252 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.663984184 -197.664797493 -197.664797493 Force two-norm initial, final = 0.34987 1.72193e-11 Force max component initial, final = 0.314724 1.17086e-11 Final line search alpha, max atom move = 1 1.17086e-11 Iterations, force evaluations = 1252 2504 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.523 | 18.523 | 18.523 | 0.0 | 90.06 Neigh | 0.88047 | 0.88047 | 0.88047 | 0.0 | 4.28 Comm | 0.26029 | 0.26029 | 0.26029 | 0.0 | 1.27 Output | 0.016923 | 0.016923 | 0.016923 | 0.0 | 0.08 Modify | 0.0030978 | 0.0030978 | 0.0030978 | 0.0 | 0.02 Other | | 0.8839 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 231 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2525012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2525012 -197.71373 -197.71373 -16.775632 41.608837 3.9874955 -95.923228 -197.71373 0 2525100 -197.71492 -197.71492 -1.8095477 0.34597613 -4.3963054 -1.3783138 -197.71492 0 2525200 -197.71498 -197.71498 0.050777408 1.1804861 0.91428421 -1.9424381 -197.71498 0 2525300 -197.71499 -197.71499 0.0021126547 -0.10300172 0.030346836 0.078992851 -197.71499 0 2525400 -197.71499 -197.71499 0.072141504 -0.013114261 -0.70389159 0.93343036 -197.71499 0 2525500 -197.71499 -197.71499 -0.036642218 -0.040134396 -0.043668736 -0.026123523 -197.71499 0 2525600 -197.71499 -197.71499 -0.11958554 -0.065436165 -0.078477906 -0.21484254 -197.71499 0 2525700 -197.71499 -197.71499 -0.15111278 -0.096304439 -0.087050168 -0.26998372 -197.71499 0 2525800 -197.71499 -197.71499 -0.0046773277 -0.0084885218 -0.003926936 -0.0016165253 -197.71499 0 2525900 -197.71499 -197.71499 -0.017251734 -0.022541871 0.0027731693 -0.0319865 -197.71499 0 2526000 -197.71499 -197.71499 -0.00015049058 0.005002525 0.00099587165 -0.0064498684 -197.71499 0 2526014 -197.71499 -197.71499 0.0043192192 0.0016124715 0.008295749 0.0030494371 -197.71499 0 Loop time of 16.5726 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.713727917 -197.714994235 -197.714994235 Force two-norm initial, final = 0.433273 4.39875e-05 Force max component initial, final = 0.391517 3.38554e-05 Final line search alpha, max atom move = 1 3.38554e-05 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.631 | 14.631 | 14.631 | 0.0 | 88.29 Neigh | 0.9272 | 0.9272 | 0.9272 | 0.0 | 5.59 Comm | 0.30098 | 0.30098 | 0.30098 | 0.0 | 1.82 Output | 0.00053191 | 0.00053191 | 0.00053191 | 0.0 | 0.00 Modify | 0.0025923 | 0.0025923 | 0.0025923 | 0.0 | 0.02 Other | | 0.7101 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 218 Dangerous builds = 147 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2526014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2526014 -197.77212 -197.77212 -20.495339 46.125674 4.337606 -111.9493 -197.77212 0 2526100 -197.77379 -197.77379 0.83091235 3.9826407 -2.5779193 1.0880157 -197.77379 0 2526200 -197.77384 -197.77384 -1.0290427 -0.34634785 -0.47232743 -2.2684529 -197.77384 0 2526300 -197.77386 -197.77386 -0.82285119 -1.0706217 1.0327576 -2.4306895 -197.77386 0 2526400 -197.77387 -197.77387 -0.469384 -0.44475847 -0.46701811 -0.49637543 -197.77387 0 2526500 -197.77387 -197.77387 -0.21862049 -0.39069503 -0.35131082 0.086144369 -197.77387 0 2526600 -197.77387 -197.77387 0.21759655 0.25701844 0.28218011 0.11359111 -197.77387 0 2526700 -197.77387 -197.77387 0.0035379913 0.0005591244 0.011566439 -0.0015115899 -197.77387 0 2526800 -197.77387 -197.77387 -0.006561441 -0.015536494 -0.00024866662 -0.0038991625 -197.77387 0 2526893 -197.77387 -197.77387 -0.0095425679 -0.0016480866 -0.0083970024 -0.018582615 -197.77387 0 Loop time of 14.8263 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 = -197.772119715 -197.773867625 -197.773867625 Force two-norm initial, final = 0.501702 8.68539e-05 Force max component initial, final = 0.456841 7.5843e-05 Final line search alpha, max atom move = 1 7.5843e-05 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.998 | 12.998 | 12.998 | 0.0 | 87.67 Neigh | 1.0194 | 1.0194 | 1.0194 | 0.0 | 6.88 Comm | 0.22357 | 0.22357 | 0.22357 | 0.0 | 1.51 Output | 0.016625 | 0.016625 | 0.016625 | 0.0 | 0.11 Modify | 0.0019593 | 0.0019593 | 0.0019593 | 0.0 | 0.01 Other | | 0.5666 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 284 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2526893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2526893 -197.83743 -197.83743 -20.048243 51.24908 9.1317696 -120.52558 -197.83743 0 2526900 -197.83885 -197.83885 8.4991092 17.184635 6.4028411 1.9098511 -197.83885 0 2527000 -197.83951 -197.83951 3.0169396 -1.0065434 5.6588735 4.3984888 -197.83951 0 2527100 -197.83959 -197.83959 0.12407444 1.1567828 0.26336078 -1.0479202 -197.83959 0 2527200 -197.83959 -197.83959 0.074066417 0.02989095 0.017118914 0.17518939 -197.83959 0 2527300 -197.83959 -197.83959 -0.044578791 -0.1427678 0.034318365 -0.025286937 -197.83959 0 2527400 -197.83959 -197.83959 0.023699439 0.034922227 0.034617149 0.0015589408 -197.83959 0 2527500 -197.83959 -197.83959 -0.29244065 -0.11418716 -0.089289825 -0.67384496 -197.83959 0 2527600 -197.83959 -197.83959 0.013386778 0.0035229968 0.013963885 0.022673452 -197.83959 0 2527700 -197.83959 -197.83959 0.020686214 -0.044155565 0.043655579 0.062558629 -197.83959 0 2527792 -197.83959 -197.83959 0.00047221604 0.00090631347 -1.3095433e-05 0.00052343009 -197.83959 0 Loop time of 14.5743 on 1 procs for 899 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.837433989 -197.839594392 -197.839594392 Force two-norm initial, final = 0.543843 4.38773e-06 Force max component initial, final = 0.491727 3.69579e-06 Final line search alpha, max atom move = 1 3.69579e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.157 | 13.157 | 13.157 | 0.0 | 90.28 Neigh | 0.65803 | 0.65803 | 0.65803 | 0.0 | 4.52 Comm | 0.24026 | 0.24026 | 0.24026 | 0.0 | 1.65 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0019598 | 0.0019598 | 0.0019598 | 0.0 | 0.01 Other | | 0.5162 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 149 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 : 2527792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2527792 -197.90732 -197.90732 -21.801779 50.658968 10.952033 -127.01634 -197.90732 0 2527800 -197.90892 -197.90892 4.0738559 -4.1869003 7.2820157 9.1264521 -197.90892 0 2527900 -197.90971 -197.90971 -0.41223566 1.2560191 -2.7856759 0.29294979 -197.90971 0 2528000 -197.90977 -197.90977 0.32421562 0.37220144 0.43185909 0.16858634 -197.90977 0 2528100 -197.90977 -197.90977 0.13661119 0.2419868 0.19691836 -0.029071601 -197.90977 0 2528200 -197.90977 -197.90977 -0.14791955 -0.033807383 -0.088842237 -0.32110902 -197.90977 0 2528300 -197.90977 -197.90977 -0.26077837 -0.18542334 -0.13048248 -0.46642928 -197.90977 0 2528400 -197.90977 -197.90977 -0.20162126 -0.11503553 -0.13432941 -0.35549884 -197.90977 0 2528500 -197.90977 -197.90977 -0.0090311203 0.014528695 -0.019423797 -0.022198259 -197.90977 0 2528600 -197.90977 -197.90977 -0.024032987 -0.032243591 -0.02551926 -0.014336111 -197.90977 0 2528700 -197.90977 -197.90977 -0.047521553 -0.084832875 -0.084151008 0.026419224 -197.90977 0 2528800 -197.90977 -197.90977 -0.012847698 -0.016030644 -0.015878555 -0.0066338964 -197.90977 0 2528900 -197.90977 -197.90977 -0.00056474868 -0.00014646207 0.0016284932 -0.0031762772 -197.90977 0 2529000 -197.90977 -197.90977 -0.0016796816 -0.00140176 0.00040220575 -0.0040394905 -197.90977 0 2529100 -197.90977 -197.90977 0.0001639982 0.00029045271 3.7200806e-05 0.00016434109 -197.90977 0 2529200 -197.90977 -197.90977 -3.4213253e-07 -3.2111456e-07 -3.8779812e-07 -3.174849e-07 -197.90977 0 2529300 -197.90977 -197.90977 1.6933879e-09 4.8041468e-08 -6.4585498e-09 -3.6502754e-08 -197.90977 0 2529375 -197.90977 -197.90977 2.6997959e-09 2.0326643e-09 1.4532091e-09 4.6135144e-09 -197.90977 0 Loop time of 25.0878 on 1 procs for 1583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.907319459 -197.909767902 -197.909767902 Force two-norm initial, final = 0.568413 2.23925e-11 Force max component initial, final = 0.518086 1.88222e-11 Final line search alpha, max atom move = 1 1.88222e-11 Iterations, force evaluations = 1583 3165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.147 | 23.147 | 23.147 | 0.0 | 92.26 Neigh | 0.58462 | 0.58462 | 0.58462 | 0.0 | 2.33 Comm | 0.40094 | 0.40094 | 0.40094 | 0.0 | 1.60 Output | 0.00077629 | 0.00077629 | 0.00077629 | 0.0 | 0.00 Modify | 0.023823 | 0.023823 | 0.023823 | 0.0 | 0.09 Other | | 0.9309 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 183 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 : 2529375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2529375 -197.97878 -197.97878 -23.056216 45.245678 13.166855 -127.58118 -197.97878 0 2529400 -197.98092 -197.98092 27.477287 21.347673 26.937009 34.14718 -197.98092 0 2529500 -197.98129 -197.98129 1.2563473 3.2524824 0.96810036 -0.45154092 -197.98129 0 2529600 -197.98135 -197.98135 -0.11689746 0.58926563 -2.0697558 1.1297978 -197.98135 0 2529700 -197.98137 -197.98137 0.17551601 0.52090618 0.22138796 -0.21574611 -197.98137 0 2529800 -197.98137 -197.98137 0.052697976 0.47994131 -0.25305509 -0.068792297 -197.98137 0 2529900 -197.98137 -197.98137 -0.092759204 -0.13862797 -0.17105659 0.031406943 -197.98137 0 2530000 -197.98137 -197.98137 -0.14379001 -0.25804234 -0.23878393 0.065456232 -197.98137 0 2530100 -197.98137 -197.98137 0.029522281 0.041860781 0.04291374 0.0037923239 -197.98137 0 2530200 -197.98137 -197.98137 0.03681013 0.11547338 0.11849179 -0.12353478 -197.98137 0 2530300 -197.98137 -197.98137 0.012445945 0.071854706 0.073869912 -0.10838678 -197.98137 0 2530400 -197.98137 -197.98137 -0.036408062 -0.072649903 -0.064151343 0.027577058 -197.98137 0 2530500 -197.98137 -197.98137 0.010517832 0.01591558 0.0052635259 0.010374391 -197.98137 0 2530600 -197.98137 -197.98137 -0.0022976241 -0.0056416732 -0.0056866037 0.0044354045 -197.98137 0 2530700 -197.98137 -197.98137 0.003681074 0.0070386824 0.0071186013 -0.0031140617 -197.98137 0 2530800 -197.98137 -197.98137 0.0014355426 0.00038868151 0.0024802794 0.0014376668 -197.98137 0 2530900 -197.98137 -197.98137 -0.00053261522 -0.00055838588 -0.00034390168 -0.00069555809 -197.98137 0 2530949 -197.98137 -197.98137 0.001704775 0.0012189522 0.0021890672 0.0017063056 -197.98137 0 Loop time of 25.6049 on 1 procs for 1574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.97878303 -197.981370475 -197.981370475 Force two-norm initial, final = 0.563831 1.23715e-05 Force max component initial, final = 0.520264 8.92498e-06 Final line search alpha, max atom move = 1 8.92498e-06 Iterations, force evaluations = 1574 3148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.103 | 23.103 | 23.103 | 0.0 | 90.23 Neigh | 1.0583 | 1.0583 | 1.0583 | 0.0 | 4.13 Comm | 0.37254 | 0.37254 | 0.37254 | 0.0 | 1.45 Output | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.00 Modify | 0.0036676 | 0.0036676 | 0.0036676 | 0.0 | 0.01 Other | | 1.066 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 278 Dangerous builds = 202 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2530949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2530949 -198.04849 -198.04849 -20.7356 39.30176 19.545785 -121.05435 -198.04849 0 2531000 -198.05071 -198.05071 -5.3122249 -0.12663305 -9.3120886 -6.4979531 -198.05071 0 2531100 -198.05086 -198.05086 0.52924981 2.7010663 -0.024045641 -1.0892712 -198.05086 0 2531200 -198.05088 -198.05088 0.82212687 2.3231802 1.5753366 -1.4321363 -198.05088 0 2531300 -198.05088 -198.05088 0.052415133 0.10870865 0.047758404 0.00077834785 -198.05088 0 2531400 -198.05088 -198.05088 0.22431601 0.3501283 0.38850755 -0.065687826 -198.05088 0 2531500 -198.05088 -198.05088 -0.14237724 -0.070632196 -0.020484487 -0.33601503 -198.05088 0 2531600 -198.05088 -198.05088 0.30865501 0.20714015 0.34258404 0.37624085 -198.05088 0 2531700 -198.05088 -198.05088 -0.095676328 -0.046223347 -0.042583308 -0.19822233 -198.05088 0 2531800 -198.05088 -198.05088 0.19277315 0.19267165 0.2344384 0.1512094 -198.05088 0 2531900 -198.05088 -198.05088 -0.10713523 -0.07621849 -0.12781921 -0.117368 -198.05088 0 2532000 -198.05088 -198.05088 -0.046597559 7.2028263e-05 -0.16274273 0.022878025 -198.05088 0 2532100 -198.05088 -198.05088 0.068206136 0.010425315 0.055215646 0.13897745 -198.05088 0 2532200 -198.05088 -198.05088 0.068248313 0.048018366 0.023431914 0.13329466 -198.05088 0 2532300 -198.05088 -198.05088 0.066838431 0.013558359 0.16040535 0.026551586 -198.05088 0 2532400 -198.05088 -198.05088 -0.096982163 -0.12142509 -0.12670462 -0.042816773 -198.05088 0 2532500 -198.05088 -198.05088 -0.068349087 -0.06094193 -0.099917257 -0.044188073 -198.05088 0 2532600 -198.05088 -198.05088 -0.13318625 -0.13453199 -0.16150598 -0.10352077 -198.05088 0 2532700 -198.05088 -198.05088 0.0091473302 0.011158414 0.0075800026 0.0087035741 -198.05088 0 2532705 -198.05088 -198.05088 -0.00715714 -0.0026073344 -0.011274147 -0.007589939 -198.05088 0 Loop time of 28.0042 on 1 procs for 1756 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.048492808 -198.050883018 -198.050883018 Force two-norm initial, final = 0.534031 6.11239e-05 Force max component initial, final = 0.493528 4.59551e-05 Final line search alpha, max atom move = 1 4.59551e-05 Iterations, force evaluations = 1756 3512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.781 | 25.781 | 25.781 | 0.0 | 92.06 Neigh | 0.63221 | 0.63221 | 0.63221 | 0.0 | 2.26 Comm | 0.46018 | 0.46018 | 0.46018 | 0.0 | 1.64 Output | 0.00087571 | 0.00087571 | 0.00087571 | 0.0 | 0.00 Modify | 0.020357 | 0.020357 | 0.020357 | 0.0 | 0.07 Other | | 1.109 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 174 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 : 2532705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2532705 -198.11237 -198.11237 -20.225876 28.457954 23.542505 -112.67809 -198.11237 0 2532800 -198.11425 -198.11425 -6.3899166 -7.2895896 -6.9441155 -4.9360447 -198.11425 0 2532900 -198.11438 -198.11438 -3.0093328 7.1253171 -13.876055 -2.2772602 -198.11438 0 2533000 -198.1144 -198.1144 0.60866383 -0.040891783 1.3211988 0.54568448 -198.1144 0 2533100 -198.11441 -198.11441 -0.12253322 0.23173469 0.10865913 -0.70799348 -198.11441 0 2533200 -198.11441 -198.11441 0.30646364 0.155798 0.30443816 0.45915475 -198.11441 0 2533300 -198.11441 -198.11441 -0.049870259 -0.028351968 -0.11628404 -0.0049747733 -198.11441 0 2533400 -198.11441 -198.11441 -0.022886888 -0.0065020832 -0.0039059315 -0.058252649 -198.11441 0 2533500 -198.11441 -198.11441 0.21730846 0.23322031 0.21676132 0.20194376 -198.11441 0 2533600 -198.11441 -198.11441 -0.0053239226 -0.095712767 -0.080452282 0.16019328 -198.11441 0 2533700 -198.11441 -198.11441 0.0097668768 0.052943252 -0.0089811679 -0.014661454 -198.11441 0 2533800 -198.11441 -198.11441 0.0063786088 0.0093807697 0.0095165866 0.00023847009 -198.11441 0 2533867 -198.11441 -198.11441 -0.000172139 -0.0020059579 0.0010487219 0.00044081894 -198.11441 0 Loop time of 19.2094 on 1 procs for 1162 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.112366303 -198.114411187 -198.114411187 Force two-norm initial, final = 0.491547 9.43001e-06 Force max component initial, final = 0.459299 8.17385e-06 Final line search alpha, max atom move = 1 8.17385e-06 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.996 | 16.996 | 16.996 | 0.0 | 88.48 Neigh | 1.1335 | 1.1335 | 1.1335 | 0.0 | 5.90 Comm | 0.31392 | 0.31392 | 0.31392 | 0.0 | 1.63 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.00 Modify | 0.0026498 | 0.0026498 | 0.0026498 | 0.0 | 0.01 Other | | 0.7629 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 288 Dangerous builds = 219 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2533867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2533867 -198.1665 -198.1665 -17.711587 14.061575 28.236621 -95.432958 -198.1665 0 2533900 -198.16778 -198.16778 -3.5440564 -4.8279576 -5.4525359 -0.3516758 -198.16778 0 2534000 -198.16794 -198.16794 1.4364371 0.44618006 -0.82900955 4.6921407 -198.16794 0 2534100 -198.16798 -198.16798 1.0832551 1.2554681 0.42744888 1.5668484 -198.16798 0 2534200 -198.16799 -198.16799 0.1365589 0.33451429 0.13372379 -0.05856139 -198.16799 0 2534300 -198.16799 -198.16799 0.14274972 0.22388889 0.20749318 -0.0031328959 -198.16799 0 2534400 -198.16799 -198.16799 0.17902288 0.30454531 0.33806154 -0.10553822 -198.16799 0 2534500 -198.16799 -198.16799 0.022837743 0.033966053 0.034709218 -0.00016204126 -198.16799 0 2534600 -198.16799 -198.16799 -0.060056791 -0.072770599 -0.068729556 -0.038670217 -198.16799 0 2534700 -198.16799 -198.16799 -0.018161262 0.01552382 -0.019683641 -0.050323963 -198.16799 0 2534800 -198.16799 -198.16799 0.027032782 0.027173448 0.022802013 0.031122885 -198.16799 0 2534900 -198.16799 -198.16799 0.0010297973 0.0019548233 0.0019179767 -0.00078340798 -198.16799 0 2534901 -198.16799 -198.16799 -0.0028520062 -0.003332392 -0.0032112904 -0.0020123363 -198.16799 0 Loop time of 17.552 on 1 procs for 1034 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.166500616 -198.167990888 -198.167990888 Force two-norm initial, final = 0.416604 2.46642e-05 Force max component initial, final = 0.388969 1.35783e-05 Final line search alpha, max atom move = 1 1.35783e-05 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.075 | 15.075 | 15.075 | 0.0 | 85.89 Neigh | 1.3755 | 1.3755 | 1.3755 | 0.0 | 7.84 Comm | 0.41969 | 0.41969 | 0.41969 | 0.0 | 2.39 Output | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.00 Modify | 0.026797 | 0.026797 | 0.026797 | 0.0 | 0.15 Other | | 0.6547 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 338 Dangerous builds = 271 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2534901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2534901 -198.20743 -198.20743 -12.910689 -2.154374 33.86917 -70.446864 -198.20743 0 2535000 -198.20825 -198.20825 0.62547105 0.89733892 0.87435089 0.10472334 -198.20825 0 2535100 -198.20827 -198.20827 0.63104454 -0.044682341 1.4662651 0.47155089 -198.20827 0 2535200 -198.20828 -198.20828 0.68237054 0.82328567 0.50028847 0.72353749 -198.20828 0 2535300 -198.20828 -198.20828 -0.060567503 -0.0045034656 -0.19031121 0.013112165 -198.20828 0 2535400 -198.20828 -198.20828 -0.10000866 -0.089341875 -0.17038024 -0.040303872 -198.20828 0 2535500 -198.20828 -198.20828 0.001359645 -0.0093133968 0.069732018 -0.056339686 -198.20828 0 2535600 -198.20828 -198.20828 -0.0071063415 -0.0073025393 0.0002827702 -0.014299255 -198.20828 0 2535700 -198.20828 -198.20828 -6.0847738e-05 -0.00011996203 -3.3675327e-05 -2.8905853e-05 -198.20828 0 2535800 -198.20828 -198.20828 -5.8565055e-06 2.5729909e-05 2.3042828e-05 -6.6342254e-05 -198.20828 0 2535900 -198.20828 -198.20828 -5.783764e-07 -4.262949e-07 -8.0273809e-07 -5.0609621e-07 -198.20828 0 2536000 -198.20828 -198.20828 -6.6712806e-09 -1.9818292e-07 8.5328201e-08 9.2840876e-08 -198.20828 0 2536100 -198.20828 -198.20828 -2.9574003e-08 -9.8701108e-09 -5.2044147e-08 -2.6807751e-08 -198.20828 0 2536200 -198.20828 -198.20828 6.8908749e-10 -7.3024191e-11 1.296452e-09 8.4383463e-10 -198.20828 0 2536264 -198.20828 -198.20828 3.6167604e-10 4.1660412e-10 3.3522163e-10 3.3320237e-10 -198.20828 0 Loop time of 21.5518 on 1 procs for 1363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.207425383 -198.208277927 -198.208277927 Force two-norm initial, final = 0.323757 2.68341e-12 Force max component initial, final = 0.287079 1.69748e-12 Final line search alpha, max atom move = 1 1.69748e-12 Iterations, force evaluations = 1363 2726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.748 | 19.748 | 19.748 | 0.0 | 91.63 Neigh | 0.58766 | 0.58766 | 0.58766 | 0.0 | 2.73 Comm | 0.38358 | 0.38358 | 0.38358 | 0.0 | 1.78 Output | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.00 Modify | 0.0033031 | 0.0033031 | 0.0033031 | 0.0 | 0.02 Other | | 0.8285 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 128 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 : 2536264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2536264 -198.23289 -198.23289 -7.74624 -18.433336 36.774246 -41.579631 -198.23289 0 2536300 -198.23319 -198.23319 -0.36050229 1.1170593 -3.0536242 0.85505798 -198.23319 0 2536400 -198.23322 -198.23322 -0.11595966 -0.3396519 -0.26720954 0.25898247 -198.23322 0 2536500 -198.23323 -198.23323 -0.56386063 -1.127626 -0.14146842 -0.4224875 -198.23323 0 2536600 -198.23323 -198.23323 0.16005292 0.25906414 0.25525236 -0.034157753 -198.23323 0 2536700 -198.23323 -198.23323 -0.027167664 -0.18838228 -0.32754478 0.43442407 -198.23323 0 2536800 -198.23323 -198.23323 0.019434858 0.022190021 0.033499634 0.0026149196 -198.23323 0 2536900 -198.23323 -198.23323 -0.032794549 -0.024270722 -0.032739018 -0.041373907 -198.23323 0 2537000 -198.23323 -198.23323 1.1640326e-05 0.0007602387 0.000793691 -0.0015190087 -198.23323 0 2537031 -198.23323 -198.23323 7.6716466e-05 -0.00043485602 -1.211672e-05 0.00067712214 -198.23323 0 Loop time of 12.2678 on 1 procs for 767 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.232891866 -198.233229177 -198.233229177 Force two-norm initial, final = 0.241016 3.37918e-06 Force max component initial, final = 0.169421 2.75929e-06 Final line search alpha, max atom move = 1 2.75929e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.268 | 11.268 | 11.268 | 0.0 | 91.85 Neigh | 0.44442 | 0.44442 | 0.44442 | 0.0 | 3.62 Comm | 0.12913 | 0.12913 | 0.12913 | 0.0 | 1.05 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0017686 | 0.0017686 | 0.0017686 | 0.0 | 0.01 Other | | 0.4242 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 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 : 2537031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2537031 -198.24243 -198.24243 -4.7771383 -36.583286 40.015276 -17.763406 -198.24243 0 2537100 -198.24252 -198.24252 0.47555456 0.48444307 0.54993378 0.39228682 -198.24252 0 2537200 -198.24253 -198.24253 0.50079277 0.15599804 0.056295431 1.2900849 -198.24253 0 2537300 -198.24253 -198.24253 0.56449372 0.1117767 0.17275156 1.4089529 -198.24253 0 2537400 -198.24253 -198.24253 0.36151614 0.41523281 0.19712856 0.47218706 -198.24253 0 2537500 -198.24253 -198.24253 0.27695752 0.066417818 0.11512968 0.64932507 -198.24253 0 2537600 -198.24253 -198.24253 0.32002459 0.12347877 0.097278471 0.73931653 -198.24253 0 2537700 -198.24253 -198.24253 -0.29128135 -0.69147916 0.075023805 -0.25738869 -198.24253 0 2537800 -198.24253 -198.24253 -0.058326133 -0.033426378 0.054929537 -0.19648156 -198.24253 0 2537900 -198.24253 -198.24253 0.14305686 0.23628868 0.28588304 -0.093001146 -198.24253 0 2538000 -198.24253 -198.24253 0.05589371 0.12637208 0.10020271 -0.058893659 -198.24253 0 2538100 -198.24253 -198.24253 0.0093451188 0.0080025643 0.0097489182 0.010283874 -198.24253 0 2538200 -198.24253 -198.24253 -0.0089299338 -0.0098408514 0.020349792 -0.037298741 -198.24253 0 2538300 -198.24253 -198.24253 0.0069716668 0.004171665 0.00294089 0.013802445 -198.24253 0 2538400 -198.24253 -198.24253 0.0006338472 0.0046283059 0.010209876 -0.01293664 -198.24253 0 2538500 -198.24253 -198.24253 0.0011599918 0.0019954183 0.002666195 -0.0011816377 -198.24253 0 2538600 -198.24253 -198.24253 0.00096915907 0.0016197542 0.0022925763 -0.0010048533 -198.24253 0 2538700 -198.24253 -198.24253 0.00098191797 0.00015384369 0.001490708 0.0013012023 -198.24253 0 2538800 -198.24253 -198.24253 1.8518367e-05 3.6669979e-05 4.7120247e-05 -2.8235125e-05 -198.24253 0 2538861 -198.24253 -198.24253 3.2463371e-08 7.1102992e-07 5.9114186e-07 -1.2047817e-06 -198.24253 0 Loop time of 28.4995 on 1 procs for 1830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.242426542 -198.242531194 -198.242531194 Force two-norm initial, final = 0.232925 2.93325e-08 Force max component initial, final = 0.163035 6.44156e-09 Final line search alpha, max atom move = 0.5 3.22078e-09 Iterations, force evaluations = 1830 3660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.791 | 26.791 | 26.791 | 0.0 | 94.00 Neigh | 0.13608 | 0.13608 | 0.13608 | 0.0 | 0.48 Comm | 0.40534 | 0.40534 | 0.40534 | 0.0 | 1.42 Output | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.00 Modify | 0.012588 | 0.012588 | 0.012588 | 0.0 | 0.04 Other | | 1.154 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2538861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2538861 -198.2374 -198.2374 1.8729195 -49.173018 44.791286 10.000491 -198.2374 0 2538900 -198.23748 -198.23748 -0.42883258 -0.68558952 0.059851285 -0.66075949 -198.23748 0 2539000 -198.23748 -198.23748 0.42624135 0.10026963 0.14795164 1.0305028 -198.23748 0 2539100 -198.23748 -198.23748 0.18672931 0.096632615 0.096984254 0.36657105 -198.23748 0 2539200 -198.23748 -198.23748 0.13854212 0.085663432 0.091022744 0.23894019 -198.23748 0 2539300 -198.23748 -198.23748 0.11988783 0.24769137 0.10976892 0.0022031898 -198.23748 0 2539400 -198.23748 -198.23748 0.017007064 0.018216043 -0.0037843284 0.036589476 -198.23748 0 2539500 -198.23748 -198.23748 0.01535075 0.018995792 0.021385975 0.0056704826 -198.23748 0 2539600 -198.23748 -198.23748 -0.0066264061 -0.0080480708 -0.0055555599 -0.0062755876 -198.23748 0 2539700 -198.23748 -198.23748 -1.5202155e-06 -1.5902151e-05 -6.8389472e-07 1.2025399e-05 -198.23748 0 2539800 -198.23748 -198.23748 8.8386736e-06 1.3056918e-05 -1.3386919e-06 1.4797795e-05 -198.23748 0 2539838 -198.23748 -198.23748 4.1912748e-07 -5.4614503e-08 1.1364861e-07 1.1983483e-06 -198.23748 0 Loop time of 15.0925 on 1 procs for 977 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.237401075 -198.237479567 -198.237479567 Force two-norm initial, final = 0.274167 5.67449e-09 Force max component initial, final = 0.200319 4.88167e-09 Final line search alpha, max atom move = 1 4.88167e-09 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.21 | 14.21 | 14.21 | 0.0 | 94.15 Neigh | 0.062066 | 0.062066 | 0.062066 | 0.0 | 0.41 Comm | 0.21659 | 0.21659 | 0.21659 | 0.0 | 1.44 Output | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.00 Modify | 0.0020847 | 0.0020847 | 0.0020847 | 0.0 | 0.01 Other | | 0.6013 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 2539838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2539838 -198.22045 -198.22045 5.7677948 -58.583468 44.98554 30.901313 -198.22045 0 2539900 -198.22066 -198.22066 0.39648099 -0.010034745 0.5004236 0.69905411 -198.22066 0 2540000 -198.22067 -198.22067 -0.22430053 -0.2002799 -0.025234792 -0.4473869 -198.22067 0 2540100 -198.22067 -198.22067 -0.0089601948 -0.064676199 -0.05696541 0.094761024 -198.22067 0 2540200 -198.22067 -198.22067 0.18968831 0.41557769 0.048213079 0.10527416 -198.22067 0 2540300 -198.22067 -198.22067 -0.03406922 -0.025214751 -0.039195852 -0.037797058 -198.22067 0 2540400 -198.22067 -198.22067 0.05240233 0.051398732 0.056815532 0.048992726 -198.22067 0 2540500 -198.22067 -198.22067 -4.8657169e-05 0.00098817225 0.0026051807 -0.0037393245 -198.22067 0 2540600 -198.22067 -198.22067 -0.00082579622 0.0023433192 -0.00064048671 -0.0041802211 -198.22067 0 2540700 -198.22067 -198.22067 -1.5628951e-06 -6.8415413e-05 7.0626921e-05 -6.9001929e-06 -198.22067 0 2540800 -198.22067 -198.22067 1.7187953e-08 1.1556449e-08 6.5814992e-08 -2.5807583e-08 -198.22067 0 2540900 -198.22067 -198.22067 -9.9399969e-10 -5.0401112e-10 -2.1979174e-09 -2.8007051e-10 -198.22067 0 2541000 -198.22067 -198.22067 1.4300361e-09 4.2751862e-09 6.2979794e-10 -6.1487578e-10 -198.22067 0 2541009 -198.22067 -198.22067 -1.9929392e-09 -4.3351142e-09 8.3446711e-11 -1.7271502e-09 -198.22067 0 Loop time of 18.3195 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 = -198.22044504 -198.220670147 -198.220670147 Force two-norm initial, final = 0.327127 1.90532e-11 Force max component initial, final = 0.238659 1.76678e-11 Final line search alpha, max atom move = 1 1.76678e-11 Iterations, force evaluations = 1171 2340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.135 | 17.135 | 17.135 | 0.0 | 93.53 Neigh | 0.24877 | 0.24877 | 0.24877 | 0.0 | 1.36 Comm | 0.2809 | 0.2809 | 0.2809 | 0.0 | 1.53 Output | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.00 Modify | 0.0025229 | 0.0025229 | 0.0025229 | 0.0 | 0.01 Other | | 0.6519 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 70 Dangerous builds = 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 : 2541009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2541009 -198.19545 -198.19545 7.8649697 -64.486214 44.351072 43.730052 -198.19545 0 2541100 -198.19584 -198.19584 -2.7428624 -1.7999023 -4.6728638 -1.7558211 -198.19584 0 2541200 -198.19585 -198.19585 0.12170338 -0.086038662 0.094885415 0.3562634 -198.19585 0 2541300 -198.19585 -198.19585 0.16582767 0.59876868 0.039458276 -0.14074394 -198.19585 0 2541400 -198.19585 -198.19585 -0.11064926 -0.14070324 0.071610289 -0.26285484 -198.19585 0 2541500 -198.19585 -198.19585 -0.020528347 -0.0077580776 -0.0051579759 -0.048668986 -198.19585 0 2541600 -198.19585 -198.19585 0.010845265 0.0066097463 0.0089403797 0.01698567 -198.19585 0 2541700 -198.19585 -198.19585 -0.014295103 -0.022935153 -0.0018900449 -0.018060111 -198.19585 0 2541793 -198.19585 -198.19585 0.0023753286 0.00340619 0.0014181766 0.0023016191 -198.19585 0 Loop time of 12.5703 on 1 procs for 784 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.195452447 -198.19584996 -198.19584996 Force two-norm initial, final = 0.367077 2.10218e-05 Force max component initial, final = 0.262716 1.38831e-05 Final line search alpha, max atom move = 1 1.38831e-05 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.48 | 11.48 | 11.48 | 0.0 | 91.33 Neigh | 0.47977 | 0.47977 | 0.47977 | 0.0 | 3.82 Comm | 0.18767 | 0.18767 | 0.18767 | 0.0 | 1.49 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0016298 | 0.0016298 | 0.0016298 | 0.0 | 0.01 Other | | 0.4206 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 124 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 : 2541793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2541793 -198.16615 -198.16615 9.3740673 -64.945921 40.945111 52.123012 -198.16615 0 2541800 -198.16651 -198.16651 -0.53424263 -1.4961639 -1.8165354 1.7099715 -198.16651 0 2541900 -198.16665 -198.16665 0.77226532 -2.8293449 1.2125197 3.9336211 -198.16665 0 2542000 -198.16666 -198.16666 0.087951121 0.37284657 0.3755041 -0.48449731 -198.16666 0 2542100 -198.16666 -198.16666 0.49262659 0.77683851 0.69030631 0.010734941 -198.16666 0 2542200 -198.16666 -198.16666 0.04306153 0.069614245 0.010612652 0.048957695 -198.16666 0 2542300 -198.16666 -198.16666 -0.012680051 -0.010703417 -0.01510836 -0.012228377 -198.16666 0 2542400 -198.16666 -198.16666 8.8806195e-05 0.00010650063 -0.00031995726 0.00047987522 -198.16666 0 2542500 -198.16666 -198.16666 -2.135248e-05 -1.7720969e-05 -1.6277595e-05 -3.0058877e-05 -198.16666 0 2542600 -198.16666 -198.16666 -2.7782758e-07 -6.2276883e-08 -1.5360422e-07 -6.1760165e-07 -198.16666 0 2542694 -198.16666 -198.16666 -4.9004034e-09 -1.2165685e-08 1.4544622e-08 -1.7080146e-08 -198.16666 0 Loop time of 14.3441 on 1 procs for 901 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.166152647 -198.166663366 -198.166663366 Force two-norm initial, final = 0.38051 1.05148e-10 Force max component initial, final = 0.264606 6.95805e-11 Final line search alpha, max atom move = 1 6.95805e-11 Iterations, force evaluations = 901 1801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.866 | 12.866 | 12.866 | 0.0 | 89.70 Neigh | 0.54465 | 0.54465 | 0.54465 | 0.0 | 3.80 Comm | 0.22551 | 0.22551 | 0.22551 | 0.0 | 1.57 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0018418 | 0.0018418 | 0.0018418 | 0.0 | 0.01 Other | | 0.7053 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 2542694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2542694 -198.13622 -198.13622 11.179102 -58.883555 36.265046 56.155816 -198.13622 0 2542700 -198.13657 -198.13657 3.5517667 9.9134699 2.7034701 -1.9616398 -198.13657 0 2542800 -198.13673 -198.13673 -3.5218493 -1.8243871 -5.0314638 -3.709697 -198.13673 0 2542900 -198.13675 -198.13675 -0.99034077 -0.83510649 -0.67321196 -1.4627039 -198.13675 0 2543000 -198.13675 -198.13675 0.085065002 0.10145515 0.098173221 0.055566634 -198.13675 0 2543100 -198.13675 -198.13675 0.027683158 0.034176422 0.040556544 0.008316508 -198.13675 0 2543200 -198.13675 -198.13675 0.073889359 0.097477227 0.094641729 0.02954912 -198.13675 0 2543300 -198.13675 -198.13675 -0.0043288933 -0.010230204 -0.0073432153 0.004586739 -198.13675 0 2543400 -198.13675 -198.13675 0.00025137211 0.0013669372 0.0011392319 -0.0017520528 -198.13675 0 2543500 -198.13675 -198.13675 2.0293216e-06 1.9590772e-06 2.2593921e-06 1.8694954e-06 -198.13675 0 2543600 -198.13675 -198.13675 1.0977701e-08 2.1690439e-07 8.4597937e-08 -2.6856922e-07 -198.13675 0 2543689 -198.13675 -198.13675 -6.8491039e-09 -7.403562e-09 -2.3629069e-08 1.0485319e-08 -198.13675 0 Loop time of 15.9799 on 1 procs for 995 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.136216106 -198.136746973 -198.136746973 Force two-norm initial, final = 0.365668 1.14103e-10 Force max component initial, final = 0.239926 9.62673e-11 Final line search alpha, max atom move = 1 9.62673e-11 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.471 | 14.471 | 14.471 | 0.0 | 90.56 Neigh | 0.65134 | 0.65134 | 0.65134 | 0.0 | 4.08 Comm | 0.25735 | 0.25735 | 0.25735 | 0.0 | 1.61 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0020597 | 0.0020597 | 0.0020597 | 0.0 | 0.01 Other | | 0.5981 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 170 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 : 2543689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2543689 -198.16848 -198.16848 -9.668825 3.1537877 23.821134 -55.981396 -198.16848 0 2543700 -198.16887 -198.16887 17.53717 8.6220176 24.03521 19.954281 -198.16887 0 2543800 -198.16898 -198.16898 1.5731461 -0.48378111 1.9106954 3.292524 -198.16898 0 2543900 -198.169 -198.169 1.7670269 1.8245749 2.6890564 0.78744925 -198.169 0 2544000 -198.16901 -198.16901 -0.16269664 -0.12371215 0.64775574 -1.0121335 -198.16901 0 2544100 -198.16901 -198.16901 0.078067894 0.07612645 0.086928671 0.071148561 -198.16901 0 2544200 -198.16901 -198.16901 -0.03306118 0.0084149383 -0.0077645093 -0.099833969 -198.16901 0 2544300 -198.16901 -198.16901 0.038046921 0.023270058 0.049274562 0.041596143 -198.16901 0 2544400 -198.16901 -198.16901 -0.12185493 -0.24947012 -0.040073187 -0.076021499 -198.16901 0 2544500 -198.16901 -198.16901 -0.011177164 0.058429921 -0.0066367768 -0.085324637 -198.16901 0 2544600 -198.16901 -198.16901 0.013775145 0.0055902357 0.020394814 0.015340386 -198.16901 0 2544700 -198.16901 -198.16901 -0.00073741268 0.018904727 0.00073166122 -0.021848626 -198.16901 0 2544800 -198.16901 -198.16901 0.0012469655 0.00096861405 0.00097778873 0.0017944937 -198.16901 0 2544848 -198.16901 -198.16901 6.5966144e-06 8.7616515e-06 8.0736701e-06 2.9545215e-06 -198.16901 0 Loop time of 19.2116 on 1 procs for 1159 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.168477509 -198.169008208 -198.169008208 Force two-norm initial, final = 0.252449 7.49901e-08 Force max component initial, final = 0.228124 3.57016e-08 Final line search alpha, max atom move = 1 3.57016e-08 Iterations, force evaluations = 1159 2317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.033 | 17.033 | 17.033 | 0.0 | 88.66 Neigh | 1.1092 | 1.1092 | 1.1092 | 0.0 | 5.77 Comm | 0.35358 | 0.35358 | 0.35358 | 0.0 | 1.84 Output | 0.00054193 | 0.00054193 | 0.00054193 | 0.0 | 0.00 Modify | 0.0024595 | 0.0024595 | 0.0024595 | 0.0 | 0.01 Other | | 0.7132 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 322 Dangerous builds = 250 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2544848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2544848 -198.14278 -198.14278 9.0620746 -52.282758 32.661819 46.807163 -198.14278 0 2544900 -198.14315 -198.14315 4.8402198 2.9112775 2.6090254 9.0003565 -198.14315 0 2545000 -198.14317 -198.14317 -0.44571387 -0.44902895 0.13318156 -1.0212942 -198.14317 0 2545100 -198.14317 -198.14317 -0.26265267 0.048029529 -0.004746586 -0.83124097 -198.14317 0 2545200 -198.14317 -198.14317 -0.010243609 -0.001095348 -0.0028413419 -0.026794138 -198.14317 0 2545300 -198.14317 -198.14317 -0.31035647 -0.39281165 -0.34389302 -0.19436475 -198.14317 0 2545400 -198.14317 -198.14317 0.017564394 -0.025074935 -0.010988501 0.088756618 -198.14317 0 2545500 -198.14317 -198.14317 0.0062940139 -0.011394118 -0.0074102268 0.037686386 -198.14317 0 2545600 -198.14317 -198.14317 0.0027115785 -0.0031949946 0.0081407483 0.0031889818 -198.14317 0 2545700 -198.14317 -198.14317 2.431587e-06 -2.3825098e-05 3.8516486e-05 -7.3966269e-06 -198.14317 0 2545751 -198.14317 -198.14317 -2.5814958e-08 -6.013687e-08 -1.4595124e-08 -2.7128793e-09 -198.14317 0 Loop time of 14.5051 on 1 procs for 903 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.142780257 -198.143170962 -198.143170962 Force two-norm initial, final = 0.317662 1.44904e-09 Force max component initial, final = 0.213033 3.37215e-10 Final line search alpha, max atom move = 1 3.37215e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.138 | 13.138 | 13.138 | 0.0 | 90.57 Neigh | 0.57987 | 0.57987 | 0.57987 | 0.0 | 4.00 Comm | 0.25178 | 0.25178 | 0.25178 | 0.0 | 1.74 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.0018988 | 0.0018988 | 0.0018988 | 0.0 | 0.01 Other | | 0.5334 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 144 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 : 2545751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2545751 -198.12135 -198.12135 6.3779252 -41.711059 24.613782 36.231053 -198.12135 0 2545800 -198.12159 -198.12159 0.60654684 -0.11831555 0.61902223 1.3189338 -198.12159 0 2545900 -198.12161 -198.12161 0.9923725 1.7735854 1.4009511 -0.19741897 -198.12161 0 2546000 -198.12161 -198.12161 0.42942367 0.17913787 0.069693127 1.03944 -198.12161 0 2546100 -198.12161 -198.12161 0.12209216 0.036781807 0.046025095 0.28346957 -198.12161 0 2546200 -198.12161 -198.12161 0.027999502 0.086973709 0.063883718 -0.066858922 -198.12161 0 2546300 -198.12161 -198.12161 0.0084117639 0.027913448 0.017577726 -0.020255882 -198.12161 0 2546400 -198.12161 -198.12161 0.016420625 0.0014074096 0.077033178 -0.029178712 -198.12161 0 2546500 -198.12161 -198.12161 -0.0072493539 -0.0044776971 -0.009175536 -0.0080948286 -198.12161 0 2546600 -198.12161 -198.12161 -0.010453352 -0.01289467 -0.017388573 -0.0010768143 -198.12161 0 2546700 -198.12161 -198.12161 -0.00036619984 -0.00015333196 -2.3372415e-05 -0.00092189514 -198.12161 0 2546800 -198.12161 -198.12161 9.7513226e-05 0.00011402143 0.00011607577 6.2442476e-05 -198.12161 0 2546900 -198.12161 -198.12161 6.0568133e-07 6.1898918e-07 6.1822441e-07 5.7983041e-07 -198.12161 0 2547000 -198.12161 -198.12161 2.1015272e-07 3.241078e-07 3.261667e-07 -1.9816339e-08 -198.12161 0 2547100 -198.12161 -198.12161 2.2756771e-07 5.4128539e-07 3.9496001e-07 -2.5354228e-07 -198.12161 0 2547200 -198.12161 -198.12161 8.8360236e-09 -8.3218972e-09 -7.0603355e-08 1.0543332e-07 -198.12161 0 2547260 -198.12161 -198.12161 1.0551589e-10 7.8730331e-10 4.3898175e-10 -9.0973737e-10 -198.12161 0 Loop time of 23.5724 on 1 procs for 1509 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.121350688 -198.121609452 -198.121609452 Force two-norm initial, final = 0.248491 8.32215e-12 Force max component initial, final = 0.169972 3.70688e-12 Final line search alpha, max atom move = 1 3.70688e-12 Iterations, force evaluations = 1509 3016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.752 | 21.752 | 21.752 | 0.0 | 92.28 Neigh | 0.43848 | 0.43848 | 0.43848 | 0.0 | 1.86 Comm | 0.33851 | 0.33851 | 0.33851 | 0.0 | 1.44 Output | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.00 Modify | 0.0031862 | 0.0031862 | 0.0031862 | 0.0 | 0.01 Other | | 1.04 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 112 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 : 2547260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2547260 -198.10604 -198.10604 3.8450797 -29.924538 15.6912 25.768577 -198.10604 0 2547300 -198.10616 -198.10616 2.1458351 2.1085336 3.1303293 1.1986424 -198.10616 0 2547400 -198.10617 -198.10617 -0.34190435 0.28457228 -0.043938243 -1.2663471 -198.10617 0 2547500 -198.10617 -198.10617 -0.2465228 -0.26946725 -0.74548415 0.27538299 -198.10617 0 2547600 -198.10617 -198.10617 0.016565311 -0.090780525 0.0014886338 0.13898782 -198.10617 0 2547700 -198.10617 -198.10617 0.0091369894 0.011080136 0.036687158 -0.020356326 -198.10617 0 2547800 -198.10617 -198.10617 0.0034825177 0.002695613 0.0022149593 0.0055369808 -198.10617 0 2547900 -198.10617 -198.10617 0.00011602488 -0.025965509 0.0010859993 0.025227584 -198.10617 0 2548000 -198.10617 -198.10617 6.8655077e-07 -5.0082515e-05 -0.00048077264 0.00053291481 -198.10617 0 2548027 -198.10617 -198.10617 -7.0590825e-05 -0.00061924416 0.00037581437 3.165732e-05 -198.10617 0 Loop time of 11.994 on 1 procs for 767 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.106041646 -198.106170608 -198.106170608 Force two-norm initial, final = 0.174647 3.70422e-06 Force max component initial, final = 0.12195 2.52406e-06 Final line search alpha, max atom move = 1 2.52406e-06 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.254 | 11.254 | 11.254 | 0.0 | 93.83 Neigh | 0.1453 | 0.1453 | 0.1453 | 0.0 | 1.21 Comm | 0.15522 | 0.15522 | 0.15522 | 0.0 | 1.29 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.01 Other | | 0.438 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 48 Dangerous builds = 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 : 2548027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2548027 -198.09803 -198.09803 2.4389876 -15.213364 8.0788692 14.451458 -198.09803 0 2548100 -198.09807 -198.09807 0.0079372555 -0.099236193 -0.63384727 0.75689523 -198.09807 0 2548200 -198.09807 -198.09807 -0.029253995 -0.046390512 -0.047996865 0.0066253937 -198.09807 0 2548300 -198.09807 -198.09807 0.0051705776 0.0074394497 -0.00014455265 0.0082168357 -198.09807 0 2548400 -198.09807 -198.09807 0.005068163 0.0081689595 0.0063595759 0.00067595359 -198.09807 0 2548500 -198.09807 -198.09807 0.0014759874 0.0019537014 0.0013711802 0.0011030805 -198.09807 0 2548600 -198.09807 -198.09807 9.5174956e-06 8.8652562e-07 1.0917444e-05 1.6748517e-05 -198.09807 0 2548700 -198.09807 -198.09807 6.5519807e-08 4.1809526e-07 2.6708279e-07 -4.8861863e-07 -198.09807 0 2548800 -198.09807 -198.09807 5.0226261e-09 3.2118465e-08 -2.2454793e-08 5.4042063e-09 -198.09807 0 2548900 -198.09807 -198.09807 1.1919428e-08 7.2076253e-09 1.842589e-08 1.0124767e-08 -198.09807 0 2548968 -198.09807 -198.09807 6.6440038e-10 -1.888028e-08 1.5124025e-08 5.749457e-09 -198.09807 0 Loop time of 14.6135 on 1 procs for 941 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.098034495 -198.098072593 -198.098072593 Force two-norm initial, final = 0.0924479 1.02298e-10 Force max component initial, final = 0.0620006 7.69525e-11 Final line search alpha, max atom move = 1 7.69525e-11 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.62 | 13.62 | 13.62 | 0.0 | 93.20 Neigh | 0.16792 | 0.16792 | 0.16792 | 0.0 | 1.15 Comm | 0.1955 | 0.1955 | 0.1955 | 0.0 | 1.34 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.0019994 | 0.0019994 | 0.0019994 | 0.0 | 0.01 Other | | 0.6272 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 2548968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2548968 -198.09809 -198.09809 -0.065825578 -0.19449927 -0.3074188 0.30444134 -198.09809 0 2549000 -198.09809 -198.09809 -0.058799875 -0.1699284 0.099187688 -0.10565892 -198.09809 0 2549100 -198.09809 -198.09809 -0.025653856 -0.029412218 -0.010137512 -0.037411838 -198.09809 0 2549200 -198.09809 -198.09809 -0.011525532 -0.043631408 -0.0035689573 0.012623771 -198.09809 0 2549300 -198.09809 -198.09809 0.018677398 0.0028893348 0.025585006 0.027557853 -198.09809 0 2549400 -198.09809 -198.09809 0.0001109016 0.0069419483 0.0031140805 -0.0097233239 -198.09809 0 2549500 -198.09809 -198.09809 6.4212421e-05 0.00011070508 0.00011353376 -3.1601578e-05 -198.09809 0 2549600 -198.09809 -198.09809 4.8712088e-07 3.2076309e-06 -3.2211885e-06 1.4749202e-06 -198.09809 0 2549656 -198.09809 -198.09809 1.3852517e-08 7.8137615e-08 1.7812126e-07 -2.1470133e-07 -198.09809 0 Loop time of 10.5496 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.098090796 -198.098092378 -198.098092378 Force two-norm initial, final = 0.00362737 1.32548e-09 Force max component initial, final = 0.00125289 8.75013e-10 Final line search alpha, max atom move = 1 8.75013e-10 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9323 | 9.9323 | 9.9323 | 0.0 | 94.15 Neigh | 0.011088 | 0.011088 | 0.011088 | 0.0 | 0.11 Comm | 0.13225 | 0.13225 | 0.13225 | 0.0 | 1.25 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.009588 | 0.009588 | 0.009588 | 0.0 | 0.09 Other | | 0.4641 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 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 : 2549656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2549656 -198.10622 -198.10622 -2.8221145 14.306193 -8.6675098 -14.105027 -198.10622 0 2549700 -198.10625 -198.10625 -1.0683214 -0.4930632 0.46819104 -3.1800921 -198.10625 0 2549800 -198.10626 -198.10626 0.042145463 0.028855591 0.063620998 0.033959801 -198.10626 0 2549900 -198.10626 -198.10626 0.032148588 0.13670395 -0.025914474 -0.014343713 -198.10626 0 2550000 -198.10626 -198.10626 0.020642408 0.015611939 0.016145941 0.030169344 -198.10626 0 2550100 -198.10626 -198.10626 -0.00016849264 -0.00043440702 3.9615484e-05 -0.00011068638 -198.10626 0 2550169 -198.10626 -198.10626 9.6630746e-07 -2.4594311e-06 -3.1146922e-06 8.4730457e-06 -198.10626 0 Loop time of 8.03767 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.106220848 -198.106256872 -198.106256872 Force two-norm initial, final = 0.0899395 1.89661e-07 Force max component initial, final = 0.0583049 3.61283e-08 Final line search alpha, max atom move = 0.5 1.80641e-08 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5126 | 7.5126 | 7.5126 | 0.0 | 93.47 Neigh | 0.12536 | 0.12536 | 0.12536 | 0.0 | 1.56 Comm | 0.093876 | 0.093876 | 0.093876 | 0.0 | 1.17 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.00 Modify | 0.0010602 | 0.0010602 | 0.0010602 | 0.0 | 0.01 Other | | 0.3045 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 28 Dangerous builds = 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 : 2550169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2550169 -198.12172 -198.12172 -4.9936865 27.420951 -16.603992 -25.798018 -198.12172 0 2550200 -198.12183 -198.12183 -2.312661 -1.143529 1.4443386 -7.2387926 -198.12183 0 2550300 -198.12184 -198.12184 1.3478882 2.0443017 0.97654399 1.022819 -198.12184 0 2550400 -198.12184 -198.12184 -0.1236006 -0.07739101 -0.10050919 -0.1929016 -198.12184 0 2550500 -198.12185 -198.12185 0.18450106 0.074382222 0.10035936 0.3787616 -198.12185 0 2550600 -198.12185 -198.12185 -0.033467864 -0.028657682 0.032609558 -0.10435547 -198.12185 0 2550700 -198.12185 -198.12185 -0.0013573694 -0.0024895145 -0.011851559 0.010268966 -198.12185 0 2550800 -198.12185 -198.12185 0.02331151 0.022926244 0.034275555 0.01273273 -198.12185 0 2550900 -198.12185 -198.12185 0.002038449 0.0021280215 0.0024312889 0.0015560366 -198.12185 0 2551000 -198.12185 -198.12185 4.4541783e-05 0.00011167222 -3.669585e-05 5.8648976e-05 -198.12185 0 2551032 -198.12185 -198.12185 7.2634762e-09 -1.5397717e-07 2.2283716e-08 1.5348388e-07 -198.12185 0 Loop time of 13.5832 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.121717559 -198.121845107 -198.121845107 Force two-norm initial, final = 0.169134 1.14799e-08 Force max component initial, final = 0.111751 2.72035e-09 Final line search alpha, max atom move = 0.5 1.36018e-09 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.48 | 12.48 | 12.48 | 0.0 | 91.88 Neigh | 0.37294 | 0.37294 | 0.37294 | 0.0 | 2.75 Comm | 0.20681 | 0.20681 | 0.20681 | 0.0 | 1.52 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.010031 | 0.010031 | 0.010031 | 0.0 | 0.07 Other | | 0.5128 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 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 : 2551032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2551032 -198.14337 -198.14337 -7.7396578 39.850662 -24.587313 -38.482322 -198.14337 0 2551100 -198.14361 -198.14361 2.2450327 0.61313052 3.7184678 2.4034998 -198.14361 0 2551200 -198.14362 -198.14362 -0.32388564 -0.37342134 0.23163909 -0.82987466 -198.14362 0 2551300 -198.14363 -198.14363 -0.10004112 -0.42625522 -0.19502794 0.32115978 -198.14363 0 2551400 -198.14363 -198.14363 0.0016699116 0.0079836966 -0.02033403 0.017360068 -198.14363 0 2551500 -198.14363 -198.14363 -0.026368488 -0.0093362363 -0.075290207 0.0055209774 -198.14363 0 2551600 -198.14363 -198.14363 0.010149839 0.018397821 0.025003327 -0.012951632 -198.14363 0 2551700 -198.14363 -198.14363 0.030034365 0.035503366 0.013019893 0.041579837 -198.14363 0 2551800 -198.14363 -198.14363 0.030737508 0.05317829 0.031229761 0.0078044736 -198.14363 0 2551900 -198.14363 -198.14363 -0.0036062596 -0.0011740157 0.0028616632 -0.012506426 -198.14363 0 2552000 -198.14363 -198.14363 -0.0010044981 -0.0041970527 -0.0016197102 0.0028032686 -198.14363 0 2552100 -198.14363 -198.14363 1.2619269e-05 1.2353338e-05 -2.4256314e-05 4.9760783e-05 -198.14363 0 2552200 -198.14363 -198.14363 -0.00012044026 -8.0494466e-05 -0.0001593073 -0.00012151902 -198.14363 0 2552300 -198.14363 -198.14363 1.6328228e-07 3.9861959e-07 3.9637531e-07 -3.0514806e-07 -198.14363 0 2552400 -198.14363 -198.14363 6.6060257e-07 3.0327111e-07 -2.1472553e-07 1.8932621e-06 -198.14363 0 2552500 -198.14363 -198.14363 7.2187056e-09 9.4356195e-09 4.8818078e-09 7.3386895e-09 -198.14363 0 2552600 -198.14363 -198.14363 -5.5652771e-10 -6.4150729e-10 7.7349771e-10 -1.8015736e-09 -198.14363 0 2552700 -198.14363 -198.14363 1.8339683e-10 7.8122254e-10 -6.6458233e-10 4.3355028e-10 -198.14363 0 2552800 -198.14363 -198.14363 2.7411768e-10 5.5523332e-10 -2.4416273e-11 2.9153598e-10 -198.14363 0 2552834 -198.14363 -198.14363 6.2491923e-10 5.6093341e-10 2.5377596e-10 1.0600483e-09 -198.14363 0 Loop time of 28.1745 on 1 procs for 1802 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.143372662 -198.143629683 -198.143629683 Force two-norm initial, final = 0.248903 5.06188e-12 Force max component initial, final = 0.162399 4.32024e-12 Final line search alpha, max atom move = 1 4.32024e-12 Iterations, force evaluations = 1802 3603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.204 | 26.204 | 26.204 | 0.0 | 93.01 Neigh | 0.50939 | 0.50939 | 0.50939 | 0.0 | 1.81 Comm | 0.46635 | 0.46635 | 0.46635 | 0.0 | 1.66 Output | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.00 Modify | 0.0038464 | 0.0038464 | 0.0038464 | 0.0 | 0.01 Other | | 0.9898 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 118 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2552834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2552834 -198.16936 -198.16936 -9.8431438 49.560278 -32.094577 -46.995132 -198.16936 0 2552900 -198.16972 -198.16972 0.017470297 -1.0589163 0.056923539 1.0544037 -198.16972 0 2553000 -198.16974 -198.16974 -0.32252483 -0.41639559 -0.56471403 0.013535131 -198.16974 0 2553100 -198.16974 -198.16974 0.0075275315 -0.0088059914 0.0017544924 0.029634093 -198.16974 0 2553200 -198.16974 -198.16974 -0.0084929347 -0.0027686959 0.013203084 -0.035913192 -198.16974 0 2553300 -198.16974 -198.16974 -0.0038057029 0.017922274 0.0034066246 -0.032746007 -198.16974 0 2553400 -198.16974 -198.16974 0.012022768 0.015954472 0.0040053363 0.016108497 -198.16974 0 2553500 -198.16974 -198.16974 0.0022634482 -0.0087993068 -0.0055817996 0.021171451 -198.16974 0 2553600 -198.16974 -198.16974 -9.7346109e-05 -0.0028051141 -0.00055950361 0.0030725794 -198.16974 0 2553700 -198.16974 -198.16974 1.6951678e-05 1.923866e-05 1.0034757e-05 2.1581615e-05 -198.16974 0 2553800 -198.16974 -198.16974 1.1426254e-06 1.6034129e-06 1.4312024e-06 3.9326076e-07 -198.16974 0 2553835 -198.16974 -198.16974 -2.7696065e-07 -6.3501108e-07 -5.1504441e-07 3.1917353e-07 -198.16974 0 Loop time of 15.7247 on 1 procs for 1001 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.169355865 -198.169737285 -198.169737285 Force two-norm initial, final = 0.309712 3.66183e-09 Force max component initial, final = 0.201954 2.58666e-09 Final line search alpha, max atom move = 1 2.58666e-09 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.49 | 14.49 | 14.49 | 0.0 | 92.15 Neigh | 0.39925 | 0.39925 | 0.39925 | 0.0 | 2.54 Comm | 0.27059 | 0.27059 | 0.27059 | 0.0 | 1.72 Output | 0.000494 | 0.000494 | 0.000494 | 0.0 | 0.00 Modify | 0.0020788 | 0.0020788 | 0.0020788 | 0.0 | 0.01 Other | | 0.5619 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 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 : 2553835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2553835 -198.19717 -198.19717 -8.8162354 59.555044 -37.527542 -48.476208 -198.19717 0 2553900 -198.19758 -198.19758 -0.22322647 -4.7187013 1.6013056 2.4477163 -198.19758 0 2554000 -198.19761 -198.19761 0.11724803 0.17113727 0.027454462 0.15315236 -198.19761 0 2554100 -198.19761 -198.19761 -0.68247658 -0.56112191 -0.73585368 -0.75045415 -198.19761 0 2554200 -198.19761 -198.19761 0.0082679858 0.0089387685 -0.016753877 0.032619066 -198.19761 0 2554300 -198.19761 -198.19761 0.015993056 0.035773912 0.019445783 -0.0072405276 -198.19761 0 2554400 -198.19761 -198.19761 -0.028622622 -0.023814019 -0.043784266 -0.018269582 -198.19761 0 2554500 -198.19761 -198.19761 -0.0028611076 -0.0047315189 -0.0002819213 -0.0035698826 -198.19761 0 2554541 -198.19761 -198.19761 -1.4544444e-06 -1.0653619e-05 -8.3974878e-06 1.4687773e-05 -198.19761 0 Loop time of 11.4536 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.197170079 -198.197611144 -198.197611144 Force two-norm initial, final = 0.350447 1.31227e-06 Force max component initial, final = 0.24266 3.36163e-07 Final line search alpha, max atom move = 0.5 1.68082e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.249 | 10.249 | 10.249 | 0.0 | 89.48 Neigh | 0.47894 | 0.47894 | 0.47894 | 0.0 | 4.18 Comm | 0.1701 | 0.1701 | 0.1701 | 0.0 | 1.49 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.0096042 | 0.0096042 | 0.0096042 | 0.0 | 0.08 Other | | 0.5456 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 124 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2554541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2554541 -198.22365 -198.22365 -9.037212 63.102373 -43.232332 -46.981676 -198.22365 0 2554600 -198.22404 -198.22404 -2.8721812 -0.17718952 -6.1669682 -2.2723858 -198.22404 0 2554700 -198.22407 -198.22407 -1.1061633 -0.73657544 -1.7047346 -0.87717974 -198.22407 0 2554800 -198.22407 -198.22407 -0.28446189 -0.21693727 -0.28119393 -0.35525447 -198.22407 0 2554900 -198.22408 -198.22408 -0.049487582 -0.036346164 -0.073442835 -0.038673747 -198.22408 0 2555000 -198.22408 -198.22408 0.027623336 0.014696463 0.014032179 0.054141365 -198.22408 0 2555100 -198.22408 -198.22408 -0.037029971 0.010198857 -0.090034794 -0.031253977 -198.22408 0 2555200 -198.22408 -198.22408 0.014334434 0.01465387 0.012049491 0.016299942 -198.22408 0 2555300 -198.22408 -198.22408 -0.0013231647 -0.0004355222 -0.0015687854 -0.0019651864 -198.22408 0 2555400 -198.22408 -198.22408 0.00016578032 -0.00037934256 -0.0015461236 0.0024228071 -198.22408 0 2555500 -198.22408 -198.22408 0.0001962387 0.00060127925 0.00030025293 -0.0003128161 -198.22408 0 2555600 -198.22408 -198.22408 -2.7510775e-05 -3.7209132e-06 -9.8585158e-06 -6.8952896e-05 -198.22408 0 2555635 -198.22408 -198.22408 1.1087609e-08 -3.9136649e-08 3.5128748e-08 3.7270726e-08 -198.22408 0 Loop time of 17.4745 on 1 procs for 1094 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.223647833 -198.224075597 -198.224075597 Force two-norm initial, final = 0.367641 4.06606e-08 Force max component initial, final = 0.257093 9.74244e-09 Final line search alpha, max atom move = 0.5 4.87122e-09 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.977 | 15.977 | 15.977 | 0.0 | 91.43 Neigh | 0.53607 | 0.53607 | 0.53607 | 0.0 | 3.07 Comm | 0.28162 | 0.28162 | 0.28162 | 0.0 | 1.61 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.00 Modify | 0.0023091 | 0.0023091 | 0.0023091 | 0.0 | 0.01 Other | | 0.6774 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 132 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 : 2555635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2555635 -198.24517 -198.24517 -6.0724205 63.324472 -46.801873 -34.739861 -198.24517 0 2555700 -198.24546 -198.24546 -1.8772959 -4.0801876 -0.0050652505 -1.5466349 -198.24546 0 2555800 -198.24548 -198.24548 -0.26999146 0.34466021 -0.33954025 -0.81509433 -198.24548 0 2555900 -198.24548 -198.24548 -0.11517799 0.060122425 -0.035495206 -0.3701612 -198.24548 0 2556000 -198.24548 -198.24548 0.16012231 0.12379494 0.26743632 0.089135653 -198.24548 0 2556100 -198.24548 -198.24548 0.017430336 0.014196885 -0.020022406 0.05811653 -198.24548 0 2556200 -198.24548 -198.24548 0.027195341 -0.053630183 0.036304756 0.098911448 -198.24548 0 2556300 -198.24548 -198.24548 0.010359817 0.004494989 -0.00939211 0.035976573 -198.24548 0 2556400 -198.24548 -198.24548 0.0033373123 0.016502211 -0.012876404 0.0063861295 -198.24548 0 2556441 -198.24548 -198.24548 6.9683715e-05 1.0988291e-05 3.9020718e-05 0.00015904214 -198.24548 0 Loop time of 12.8498 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.2451742 -198.24548043 -198.24548043 Force two-norm initial, final = 0.351939 1.21128e-06 Force max component initial, final = 0.257978 6.47979e-07 Final line search alpha, max atom move = 0.5 3.2399e-07 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.75 | 11.75 | 11.75 | 0.0 | 91.44 Neigh | 0.45508 | 0.45508 | 0.45508 | 0.0 | 3.54 Comm | 0.14324 | 0.14324 | 0.14324 | 0.0 | 1.11 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0098946 | 0.0098946 | 0.0098946 | 0.0 | 0.08 Other | | 0.4916 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 104 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2556441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2556441 -198.25796 -198.25796 -6.0260899 57.362471 -49.630446 -25.810295 -198.25796 0 2556500 -198.25813 -198.25813 -2.0846147 -3.6933191 -2.76188 0.20135491 -198.25813 0 2556600 -198.25813 -198.25813 -0.11009766 -0.46609375 -0.24373243 0.37953321 -198.25813 0 2556700 -198.25813 -198.25813 -0.15755597 -0.30705752 -0.32116971 0.15555932 -198.25813 0 2556800 -198.25813 -198.25813 -0.023857307 -0.023958815 -0.023302692 -0.024310413 -198.25813 0 2556900 -198.25813 -198.25813 -0.030184129 -0.030622485 -0.016507803 -0.043422098 -198.25813 0 2556992 -198.25813 -198.25813 -0.0034681347 0.0025489051 -0.0010769774 -0.011876332 -198.25813 0 Loop time of 8.81199 on 1 procs for 551 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.257957575 -198.258133491 -198.258133491 Force two-norm initial, final = 0.326942 5.26075e-05 Force max component initial, final = 0.233677 4.83828e-05 Final line search alpha, max atom move = 1 4.83828e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0626 | 8.0626 | 8.0626 | 0.0 | 91.50 Neigh | 0.22018 | 0.22018 | 0.22018 | 0.0 | 2.50 Comm | 0.13771 | 0.13771 | 0.13771 | 0.0 | 1.56 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.01 Other | | 0.3901 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 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 : 2556992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2556992 -198.2584 -198.2584 2.0590685 52.139001 -48.695423 2.7336274 -198.2584 0 2557000 -198.25847 -198.25847 -0.038668084 0.45857751 -0.31998902 -0.25459274 -198.25847 0 2557100 -198.25848 -198.25848 -0.073227667 -0.062562222 -0.019868181 -0.1372526 -198.25848 0 2557200 -198.25848 -198.25848 -0.15452442 -0.06119881 -0.07947048 -0.32290398 -198.25848 0 2557300 -198.25848 -198.25848 -0.15006206 -0.077869673 -0.079701975 -0.29261455 -198.25848 0 2557400 -198.25848 -198.25848 0.16425946 0.057019292 0.050706849 0.38505223 -198.25848 0 2557500 -198.25848 -198.25848 -0.20321285 -0.15944191 0.034185342 -0.48438197 -198.25848 0 2557600 -198.25848 -198.25848 -0.058965362 -0.050536889 -0.074293923 -0.052065274 -198.25848 0 2557700 -198.25848 -198.25848 0.023093555 0.015578107 0.017206073 0.036496485 -198.25848 0 2557800 -198.25848 -198.25848 0.0020819863 0.023786304 0.025222095 -0.04276244 -198.25848 0 2557900 -198.25848 -198.25848 -0.0020555939 0.0038258418 -0.029219828 0.019227204 -198.25848 0 2558000 -198.25848 -198.25848 0.0042995127 -0.048167253 0.02036326 0.040702531 -198.25848 0 2558100 -198.25848 -198.25848 6.7519458e-06 0.0033461518 -0.0015769749 -0.001748921 -198.25848 0 2558200 -198.25848 -198.25848 -7.7034218e-07 8.8112113e-06 -1.4509984e-05 3.3877462e-06 -198.25848 0 2558300 -198.25848 -198.25848 -8.3336147e-09 1.3182936e-08 -2.0063353e-08 -1.8120427e-08 -198.25848 0 2558400 -198.25848 -198.25848 1.0577037e-09 3.0839244e-09 -7.9396573e-10 8.8315238e-10 -198.25848 0 2558500 -198.25848 -198.25848 2.3605379e-09 1.5394151e-09 5.5592659e-09 -1.7067193e-11 -198.25848 0 2558512 -198.25848 -198.25848 5.0940036e-11 -4.4509609e-10 1.3660323e-09 -7.6811615e-10 -198.25848 0 Loop time of 23.2943 on 1 procs for 1520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.2584031 -198.258477222 -198.258477222 Force two-norm initial, final = 0.290877 7.11017e-12 Force max component initial, final = 0.212387 5.56632e-12 Final line search alpha, max atom move = 1 5.56632e-12 Iterations, force evaluations = 1520 3040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.913 | 21.913 | 21.913 | 0.0 | 94.07 Neigh | 0.068725 | 0.068725 | 0.068725 | 0.0 | 0.30 Comm | 0.26847 | 0.26847 | 0.26847 | 0.0 | 1.15 Output | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.00 Modify | 0.015254 | 0.015254 | 0.015254 | 0.0 | 0.07 Other | | 1.029 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 14 Dangerous builds = 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 : 2558512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2558512 -198.24399 -198.24399 3.5202691 35.964947 -47.690532 22.286392 -198.24399 0 2558600 -198.24414 -198.24414 -0.21645912 0.13191878 -0.085472568 -0.69582358 -198.24414 0 2558700 -198.24414 -198.24414 0.20223196 0.090226405 0.058457973 0.45801149 -198.24414 0 2558800 -198.24414 -198.24414 0.32994753 0.1345488 0.15194151 0.7033523 -198.24414 0 2558900 -198.24414 -198.24414 -0.23980933 -0.21391489 -0.2144778 -0.29103531 -198.24414 0 2559000 -198.24414 -198.24414 -0.025510282 0.00016133227 -0.063467638 -0.013224541 -198.24414 0 2559100 -198.24414 -198.24414 0.0048633464 0.002098104 0.011983504 0.0005084306 -198.24414 0 2559200 -198.24414 -198.24414 0.0051215366 0.0051293535 0.0035752055 0.0066600507 -198.24414 0 2559300 -198.24414 -198.24414 0.00013369751 -0.00063965266 0.00074546354 0.00029528165 -198.24414 0 2559325 -198.24414 -198.24414 -4.6039395e-06 -3.4156143e-06 -3.7108169e-06 -6.6853872e-06 -198.24414 0 Loop time of 12.6035 on 1 procs for 813 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.243987936 -198.244140883 -198.244140883 Force two-norm initial, final = 0.260564 4.13808e-08 Force max component initial, final = 0.194267 2.72323e-08 Final line search alpha, max atom move = 1 2.72323e-08 Iterations, force evaluations = 813 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.673 | 11.673 | 11.673 | 0.0 | 92.62 Neigh | 0.20909 | 0.20909 | 0.20909 | 0.0 | 1.66 Comm | 0.25629 | 0.25629 | 0.25629 | 0.0 | 2.03 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 0.01 Other | | 0.4629 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 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 : 2559325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2559325 -198.21352 -198.21352 12.571399 23.122574 -43.434829 58.026452 -198.21352 0 2559400 -198.21402 -198.21402 -0.53988451 0.074962362 -0.75128283 -0.94333306 -198.21402 0 2559500 -198.21404 -198.21404 0.74851243 -0.070270567 0.43660792 1.8791999 -198.21404 0 2559600 -198.21405 -198.21405 -0.44001151 -0.075260658 -0.21309565 -1.0316782 -198.21405 0 2559700 -198.21405 -198.21405 -0.027905948 -0.044266279 0.034670614 -0.07412218 -198.21405 0 2559800 -198.21405 -198.21405 -0.027475368 -0.03360729 -0.021647085 -0.027171729 -198.21405 0 2559900 -198.21405 -198.21405 -0.012289984 0.013154983 -0.011030377 -0.038994558 -198.21405 0 2560000 -198.21405 -198.21405 -0.046764756 0.092496587 -0.12602711 -0.10676374 -198.21405 0 2560100 -198.21405 -198.21405 9.4591005e-05 -0.0010905883 0.0011364736 0.00023788766 -198.21405 0 2560200 -198.21405 -198.21405 0.00016104358 -0.00028908149 0.00062346197 0.00014875027 -198.21405 0 2560293 -198.21405 -198.21405 -1.6032745e-06 -1.6449974e-06 -1.4246528e-06 -1.7401734e-06 -198.21405 0 Loop time of 15.5205 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.213517001 -198.214047921 -198.214047921 Force two-norm initial, final = 0.313127 1.81225e-08 Force max component initial, final = 0.2364 7.0886e-09 Final line search alpha, max atom move = 1 7.0886e-09 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.891 | 13.891 | 13.891 | 0.0 | 89.50 Neigh | 0.70802 | 0.70802 | 0.70802 | 0.0 | 4.56 Comm | 0.29598 | 0.29598 | 0.29598 | 0.0 | 1.91 Output | 0.00041485 | 0.00041485 | 0.00041485 | 0.0 | 0.00 Modify | 0.0020008 | 0.0020008 | 0.0020008 | 0.0 | 0.01 Other | | 0.6232 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 178 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2560293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2560293 -198.16777 -198.16777 14.656882 3.9003627 -39.223829 79.294113 -198.16777 0 2560300 -198.16845 -198.16845 0.63181254 -7.1919588 -0.54765478 9.6350512 -198.16845 0 2560400 -198.16881 -198.16881 -10.060394 -8.7708736 -13.474741 -7.9355674 -198.16881 0 2560500 -198.16885 -198.16885 0.45411227 0.21460661 0.47234388 0.67538631 -198.16885 0 2560600 -198.16885 -198.16885 0.047151465 -0.0050944935 -0.001397083 0.14794597 -198.16885 0 2560700 -198.16885 -198.16885 -0.077111413 -0.049828741 -0.05058892 -0.13091658 -198.16885 0 2560800 -198.16885 -198.16885 -0.45937703 -0.25708978 -0.85739934 -0.26364198 -198.16885 0 2560900 -198.16885 -198.16885 -0.0035343257 -0.0044391419 -6.7038421e-06 -0.0061571314 -198.16885 0 2561000 -198.16885 -198.16885 -0.0045319592 -0.0080813129 -0.00079806124 -0.0047165035 -198.16885 0 2561100 -198.16885 -198.16885 -9.8019359e-05 0.0024907498 -0.0010686617 -0.0017161462 -198.16885 0 2561200 -198.16885 -198.16885 0.00012464095 -0.00015288529 0.00056712297 -4.0314839e-05 -198.16885 0 Loop time of 14.9606 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 = -198.167769913 -198.168852614 -198.168852614 Force two-norm initial, final = 0.366878 5.58557e-06 Force max component initial, final = 0.32308 2.31147e-06 Final line search alpha, max atom move = 1 2.31147e-06 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.166 | 13.166 | 13.166 | 0.0 | 88.01 Neigh | 0.97981 | 0.97981 | 0.97981 | 0.0 | 6.55 Comm | 0.26524 | 0.26524 | 0.26524 | 0.0 | 1.77 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.010113 | 0.010113 | 0.010113 | 0.0 | 0.07 Other | | 0.5387 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 239 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2561200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2561200 -198.10913 -198.10913 19.628943 -12.200105 -33.909259 104.99619 -198.10913 0 2561300 -198.11082 -198.11082 -1.0602907 -1.9367051 -0.85621211 -0.38795491 -198.11082 0 2561400 -198.11088 -198.11088 0.12998093 2.9783296 0.92178622 -3.510173 -198.11088 0 2561500 -198.11089 -198.11089 0.18882974 0.1671894 0.27828902 0.1210108 -198.11089 0 2561600 -198.1109 -198.1109 -0.15945916 -0.30451732 -0.2123937 0.038533542 -198.1109 0 2561700 -198.1109 -198.1109 -0.053233368 -0.14776382 -0.17214184 0.16020555 -198.1109 0 2561800 -198.1109 -198.1109 -0.027362783 0.014881436 0.015623755 -0.11259354 -198.1109 0 2561900 -198.1109 -198.1109 0.0038907986 -0.00059773642 0.0072944878 0.0049756445 -198.1109 0 2562000 -198.1109 -198.1109 0.00177149 0.003196925 0.002628102 -0.00051055702 -198.1109 0 2562100 -198.1109 -198.1109 2.3165538e-05 0.0012068643 -0.0028611895 0.0017238218 -198.1109 0 2562200 -198.1109 -198.1109 -0.0056007059 -0.0049620442 -0.010429876 -0.0014101975 -198.1109 0 2562300 -198.1109 -198.1109 -0.0014878663 -0.00050459237 -0.0021740357 -0.0017849708 -198.1109 0 2562392 -198.1109 -198.1109 -0.0027029507 -0.00066746657 -0.0054390465 -0.0020023389 -198.1109 0 Loop time of 19.4766 on 1 procs for 1192 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.109125452 -198.110896773 -198.110896773 Force two-norm initial, final = 0.460507 2.89874e-05 Force max component initial, final = 0.427864 2.2171e-05 Final line search alpha, max atom move = 1 2.2171e-05 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.336 | 17.336 | 17.336 | 0.0 | 89.01 Neigh | 1.0588 | 1.0588 | 1.0588 | 0.0 | 5.44 Comm | 0.34696 | 0.34696 | 0.34696 | 0.0 | 1.78 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.0024655 | 0.0024655 | 0.0024655 | 0.0 | 0.01 Other | | 0.7321 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 275 Dangerous builds = 203 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2562392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2562392 -198.04112 -198.04112 24.097445 -28.32574 -28.081779 128.69985 -198.04112 0 2562400 -198.0427 -198.0427 -25.969847 -8.9521699 -45.444033 -23.513338 -198.0427 0 2562500 -198.04342 -198.04342 -0.67920383 0.20049671 -3.9833316 1.7452234 -198.04342 0 2562600 -198.04352 -198.04352 0.92891926 1.4701848 -0.64523115 1.9618041 -198.04352 0 2562700 -198.04353 -198.04353 0.39441607 1.5930119 -1.8791453 1.4693816 -198.04353 0 2562800 -198.04353 -198.04353 0.026763251 0.17539334 0.34802401 -0.4431276 -198.04353 0 2562900 -198.04353 -198.04353 -0.18902502 -0.30688768 -0.41093415 0.15074678 -198.04353 0 2563000 -198.04353 -198.04353 -0.13335057 -0.30161612 -0.2592112 0.1607756 -198.04353 0 2563100 -198.04353 -198.04353 -0.021089693 -0.045342 0.0020020898 -0.019929169 -198.04353 0 2563200 -198.04353 -198.04353 -0.0080036457 0.010622789 0.016209049 -0.050842775 -198.04353 0 2563300 -198.04353 -198.04353 -0.21801759 0.030962103 -0.34063336 -0.34438151 -198.04353 0 2563400 -198.04353 -198.04353 0.0030929289 0.016922688 0.014029036 -0.021672938 -198.04353 0 2563500 -198.04353 -198.04353 -0.0060461781 -0.010757732 -0.006488883 -0.00089191926 -198.04353 0 2563600 -198.04353 -198.04353 0.065523503 0.058004735 0.031460442 0.10710533 -198.04353 0 2563700 -198.04353 -198.04353 -0.062814686 -0.17442221 0.070902152 -0.084923995 -198.04353 0 2563800 -198.04353 -198.04353 0.16846577 0.12979257 0.19669731 0.17890741 -198.04353 0 2563900 -198.04353 -198.04353 0.0076659806 0.0061218136 0.0090427764 0.0078333518 -198.04353 0 2564000 -198.04353 -198.04353 -0.02795982 -0.016153519 -0.042876703 -0.024849238 -198.04353 0 2564100 -198.04353 -198.04353 -0.0066847111 0.00096339906 0.0012030818 -0.022220614 -198.04353 0 2564200 -198.04353 -198.04353 -0.00282643 -0.0021831453 -0.0019953137 -0.004300831 -198.04353 0 2564300 -198.04353 -198.04353 0.0041997385 0.010386154 0.010742123 -0.0085290616 -198.04353 0 2564400 -198.04353 -198.04353 0.01075368 0.0078334924 0.0073815926 0.017045956 -198.04353 0 2564500 -198.04353 -198.04353 -0.0034278574 -0.0038625138 -0.0037962691 -0.0026247893 -198.04353 0 2564573 -198.04353 -198.04353 0.00053771873 0.00027574953 0.0014581358 -0.00012072913 -198.04353 0 Loop time of 34.5417 on 1 procs for 2181 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.041122918 -198.043534744 -198.043534744 Force two-norm initial, final = 0.558417 6.07815e-06 Force max component initial, final = 0.524556 5.94465e-06 Final line search alpha, max atom move = 0.5 2.97232e-06 Iterations, force evaluations = 2181 4364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.586 | 31.586 | 31.586 | 0.0 | 91.44 Neigh | 1.0692 | 1.0692 | 1.0692 | 0.0 | 3.10 Comm | 0.4234 | 0.4234 | 0.4234 | 0.0 | 1.23 Output | 0.00911 | 0.00911 | 0.00911 | 0.0 | 0.03 Modify | 0.024881 | 0.024881 | 0.024881 | 0.0 | 0.07 Other | | 1.429 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 267 Dangerous builds = 193 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2564573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2564573 -197.96791 -197.96791 26.474636 -38.429138 -22.320551 140.1736 -197.96791 0 2564600 -197.9704 -197.9704 1.5077131 -5.5737418 6.510458 3.586423 -197.9704 0 2564700 -197.97062 -197.97062 8.1462568 12.238639 8.6492397 3.550892 -197.97062 0 2564800 -197.97072 -197.97072 1.7560117 0.2097317 2.0645163 2.993787 -197.97072 0 2564900 -197.97073 -197.97073 0.17392098 0.27136393 0.1884868 0.061912199 -197.97073 0 2565000 -197.97073 -197.97073 0.24406206 0.1627003 0.27662719 0.2928587 -197.97073 0 2565100 -197.97073 -197.97073 -0.13754787 -0.24313189 0.078138043 -0.24764976 -197.97073 0 2565200 -197.97073 -197.97073 -0.19050059 -0.080883654 -0.085460829 -0.40515729 -197.97073 0 2565300 -197.97073 -197.97073 -0.14658378 -0.13493776 -0.12869903 -0.17611455 -197.97073 0 2565400 -197.97073 -197.97073 -0.12103343 -0.08957054 -0.090613024 -0.18291672 -197.97073 0 2565500 -197.97073 -197.97073 -0.11596354 -0.07868553 -0.080210923 -0.18899418 -197.97073 0 2565600 -197.97073 -197.97073 0.062508447 0.081457211 0.081036604 0.025031526 -197.97073 0 2565700 -197.97073 -197.97073 -0.048350678 -0.029393888 -0.05462673 -0.061031416 -197.97073 0 2565800 -197.97073 -197.97073 -0.016523777 -0.0097931315 -0.0081251344 -0.031653064 -197.97073 0 2565900 -197.97073 -197.97073 0.00013477497 0.00015608922 0.00045206653 -0.00020383084 -197.97073 0 2566000 -197.97073 -197.97073 -2.8234078e-06 -0.0016591092 -0.00048175872 0.0021323977 -197.97073 0 2566100 -197.97073 -197.97073 -0.00011250704 -0.00021842537 0.00021497619 -0.00033407192 -197.97073 0 2566200 -197.97073 -197.97073 -6.6045619e-05 1.8175769e-05 -0.00018494116 -3.1371471e-05 -197.97073 0 2566234 -197.97073 -197.97073 -4.865239e-06 -5.8356521e-05 -6.6408683e-05 0.00011016949 -197.97073 0 Loop time of 26.3389 on 1 procs for 1661 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.96790675 -197.970728256 -197.970728256 Force two-norm initial, final = 0.609519 5.99241e-07 Force max component initial, final = 0.571431 4.48978e-07 Final line search alpha, max atom move = 1 4.48978e-07 Iterations, force evaluations = 1661 3321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.945 | 23.945 | 23.945 | 0.0 | 90.91 Neigh | 0.94079 | 0.94079 | 0.94079 | 0.0 | 3.57 Comm | 0.42425 | 0.42425 | 0.42425 | 0.0 | 1.61 Output | 0.00075316 | 0.00075316 | 0.00075316 | 0.0 | 0.00 Modify | 0.015709 | 0.015709 | 0.015709 | 0.0 | 0.06 Other | | 1.012 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 213 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 : 2566234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2566234 -197.89352 -197.89352 25.90914 -49.383302 -16.98889 144.09961 -197.89352 0 2566300 -197.89623 -197.89623 -5.0761895 -3.8400692 -6.8941014 -4.4943979 -197.89623 0 2566400 -197.89642 -197.89642 -2.194802 0.15518485 -2.8145737 -3.925017 -197.89642 0 2566500 -197.89643 -197.89643 0.12374477 0.080462147 0.14658895 0.14418321 -197.89643 0 2566600 -197.89643 -197.89643 0.063412812 0.062255005 0.067076393 0.060907039 -197.89643 0 2566700 -197.89643 -197.89643 -0.18478207 -0.12713288 -0.056764949 -0.37044838 -197.89643 0 2566800 -197.89643 -197.89643 -0.1783714 -0.088656201 -0.13607136 -0.31038665 -197.89643 0 2566900 -197.89643 -197.89643 -0.21239565 -0.13284989 -0.10844654 -0.39589052 -197.89643 0 2567000 -197.89643 -197.89643 -0.070417786 -0.1116068 -0.1402015 0.040554947 -197.89643 0 2567100 -197.89643 -197.89643 -0.06162946 -0.12918925 -0.10479448 0.049095349 -197.89643 0 2567200 -197.89643 -197.89643 -0.038186234 -0.074649251 -0.065770429 0.025860977 -197.89643 0 2567300 -197.89643 -197.89643 0.015885303 0.017402624 0.012736876 0.017516407 -197.89643 0 2567400 -197.89643 -197.89643 0.00086469866 0.0133536 -0.0015513265 -0.0092081774 -197.89643 0 2567500 -197.89643 -197.89643 0.0072792063 0.003562834 0.003110534 0.015164251 -197.89643 0 2567553 -197.89643 -197.89643 -0.0038697923 -0.008702468 -0.0075845161 0.0046776072 -197.89643 0 Loop time of 21.0306 on 1 procs for 1319 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.893520515 -197.896432731 -197.896432731 Force two-norm initial, final = 0.635062 5.12059e-05 Force max component initial, final = 0.587507 3.54994e-05 Final line search alpha, max atom move = 1 3.54994e-05 Iterations, force evaluations = 1319 2638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.167 | 19.167 | 19.167 | 0.0 | 91.14 Neigh | 0.7752 | 0.7752 | 0.7752 | 0.0 | 3.69 Comm | 0.28235 | 0.28235 | 0.28235 | 0.0 | 1.34 Output | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.00 Modify | 0.00283 | 0.00283 | 0.00283 | 0.0 | 0.01 Other | | 0.8023 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 181 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 : 2567553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2567553 -197.82138 -197.82138 25.110955 -53.363092 -13.040192 141.73615 -197.82138 0 2567600 -197.82377 -197.82377 6.4981861 18.591258 5.6242624 -4.7209617 -197.82377 0 2567700 -197.82401 -197.82401 0.30119896 2.1456868 0.81511362 -2.0572035 -197.82401 0 2567800 -197.82411 -197.82411 0.24112475 2.2167351 0.23962466 -1.7329855 -197.82411 0 2567900 -197.82412 -197.82412 -0.11301344 -0.21726577 -0.18967953 0.067904979 -197.82412 0 2568000 -197.82412 -197.82412 0.082103392 0.032684962 0.035182948 0.17844227 -197.82412 0 2568100 -197.82412 -197.82412 0.18653292 0.09236141 0.10188933 0.36534801 -197.82412 0 2568200 -197.82412 -197.82412 0.18162788 0.11855418 0.1143858 0.31194365 -197.82412 0 2568300 -197.82412 -197.82412 0.042199887 0.064108716 0.032093678 0.030397268 -197.82412 0 2568400 -197.82412 -197.82412 0.060747107 0.087661694 0.02335245 0.071227177 -197.82412 0 2568500 -197.82412 -197.82412 0.001409835 -0.0016727648 -0.0010832531 0.006985523 -197.82412 0 2568600 -197.82412 -197.82412 0.0021857563 0.0068601634 0.0022384489 -0.0025413433 -197.82412 0 2568700 -197.82412 -197.82412 -0.0059484064 -0.0054181615 -0.0073144194 -0.0051126381 -197.82412 0 2568800 -197.82412 -197.82412 0.00062596624 7.2870725e-05 -0.00066967837 0.0024747064 -197.82412 0 2568900 -197.82412 -197.82412 0.001382918 0.0037125799 0.00041857667 1.7597508e-05 -197.82412 0 2569000 -197.82412 -197.82412 0.00024051797 0.00052419711 -0.00044350265 0.00064085945 -197.82412 0 2569088 -197.82412 -197.82412 3.372889e-05 7.9119739e-05 -8.9998367e-06 3.1066768e-05 -197.82412 0 Loop time of 25.2216 on 1 procs for 1535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.821381007 -197.824123367 -197.824123367 Force two-norm initial, final = 0.629693 3.49547e-07 Force max component initial, final = 0.578017 3.22831e-07 Final line search alpha, max atom move = 1 3.22831e-07 Iterations, force evaluations = 1535 3069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.537 | 22.537 | 22.537 | 0.0 | 89.35 Neigh | 1.449 | 1.449 | 1.449 | 0.0 | 5.75 Comm | 0.34313 | 0.34313 | 0.34313 | 0.0 | 1.36 Output | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.00 Modify | 0.003119 | 0.003119 | 0.003119 | 0.0 | 0.01 Other | | 0.8889 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 354 Dangerous builds = 275 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2569088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2569088 -197.75422 -197.75422 23.100704 -53.713454 -9.9533909 132.96896 -197.75422 0 2569100 -197.75605 -197.75605 1.8306509 -10.507737 4.9035409 11.096149 -197.75605 0 2569200 -197.75654 -197.75654 -2.5836331 -1.2484603 -2.7821077 -3.7203313 -197.75654 0 2569300 -197.75658 -197.75658 -1.6836889 0.98128845 -4.0759915 -1.9563637 -197.75658 0 2569400 -197.75659 -197.75659 -0.046037778 -0.086742882 0.053818764 -0.10518922 -197.75659 0 2569500 -197.75659 -197.75659 -0.32795258 -0.29598981 -0.35398093 -0.33388699 -197.75659 0 2569600 -197.75659 -197.75659 -0.13336616 -0.12189267 -0.15857867 -0.11962715 -197.75659 0 2569700 -197.75659 -197.75659 0.13881707 0.06559166 0.060561393 0.29029816 -197.75659 0 2569800 -197.75659 -197.75659 -0.15261108 -0.28727572 -0.25308373 0.082526211 -197.75659 0 2569900 -197.75659 -197.75659 -0.027743112 0.018340433 0.064934963 -0.16650473 -197.75659 0 2570000 -197.75659 -197.75659 0.001395569 0.0012399921 0.0020966312 0.00085008381 -197.75659 0 2570100 -197.75659 -197.75659 -0.00021910518 -0.00019402964 -0.00022842769 -0.0002348582 -197.75659 0 2570153 -197.75659 -197.75659 7.278723e-08 -5.0459843e-08 9.6664502e-08 1.7215703e-07 -197.75659 0 Loop time of 17.5895 on 1 procs for 1065 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.754220704 -197.756592804 -197.756592804 Force two-norm initial, final = 0.595421 8.51979e-08 Force max component initial, final = 0.5424 2.57397e-08 Final line search alpha, max atom move = 0.5 1.28699e-08 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.729 | 15.729 | 15.729 | 0.0 | 89.42 Neigh | 0.95585 | 0.95585 | 0.95585 | 0.0 | 5.43 Comm | 0.28322 | 0.28322 | 0.28322 | 0.0 | 1.61 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.0022049 | 0.0022049 | 0.0022049 | 0.0 | 0.01 Other | | 0.6186 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 256 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2570153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2570153 -197.69429 -197.69429 20.971437 -49.761792 -8.1798762 120.85598 -197.69429 0 2570200 -197.69606 -197.69606 2.858948 1.135355 3.6842767 3.7572122 -197.69606 0 2570300 -197.69618 -197.69618 -2.8387129 -5.1449872 -3.508251 0.13709962 -197.69618 0 2570400 -197.69619 -197.69619 0.138362 0.07740575 0.16539481 0.17228544 -197.69619 0 2570500 -197.69619 -197.69619 0.051313176 0.10839373 0.065196136 -0.019650339 -197.69619 0 2570600 -197.69619 -197.69619 -0.0064760612 -0.033345762 -0.020818315 0.034735893 -197.69619 0 2570700 -197.69619 -197.69619 0.027937439 0.018881758 0.0096201392 0.055310419 -197.69619 0 2570800 -197.69619 -197.69619 0.0056481008 -0.016978521 -0.014142579 0.048065403 -197.69619 0 2570900 -197.69619 -197.69619 -0.00080200306 0.011518604 -0.020070428 0.0061458145 -197.69619 0 2571000 -197.69619 -197.69619 -0.024486788 -0.0046910579 -0.030135326 -0.038633981 -197.69619 0 2571100 -197.69619 -197.69619 0.0033149614 0.0031014907 0.001203433 0.0056399606 -197.69619 0 2571200 -197.69619 -197.69619 -0.0023793904 9.6576651e-05 -0.0035898841 -0.0036448638 -197.69619 0 2571300 -197.69619 -197.69619 -2.7819872e-06 -1.0688441e-05 4.6671384e-06 -2.3246589e-06 -197.69619 0 2571332 -197.69619 -197.69619 1.0801903e-07 -2.9173636e-07 -3.5226202e-07 9.6805548e-07 -197.69619 0 Loop time of 18.8746 on 1 procs for 1179 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.694287783 -197.696187977 -197.696187977 Force two-norm initial, final = 0.542248 4.4491e-09 Force max component initial, final = 0.493109 3.94916e-09 Final line search alpha, max atom move = 1 3.94916e-09 Iterations, force evaluations = 1179 2357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.035 | 17.035 | 17.035 | 0.0 | 90.25 Neigh | 0.80146 | 0.80146 | 0.80146 | 0.0 | 4.25 Comm | 0.27838 | 0.27838 | 0.27838 | 0.0 | 1.47 Output | 0.00057006 | 0.00057006 | 0.00057006 | 0.0 | 0.00 Modify | 0.002459 | 0.002459 | 0.002459 | 0.0 | 0.01 Other | | 0.7565 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 166 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 : 2571332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2571332 -197.64335 -197.64335 18.885185 -42.998542 -3.8623801 103.51648 -197.64335 0 2571400 -197.64466 -197.64466 -1.5503826 -1.4527631 -2.6996054 -0.49877938 -197.64466 0 2571500 -197.6447 -197.6447 3.7805151 2.886337 2.1443156 6.3108927 -197.6447 0 2571600 -197.64473 -197.64473 0.60807025 -0.047264982 1.3629425 0.5085332 -197.64473 0 2571700 -197.64473 -197.64473 0.36279769 0.84770739 0.74286813 -0.50218244 -197.64473 0 2571800 -197.64473 -197.64473 0.084377505 -0.17465624 0.076134005 0.35165475 -197.64473 0 2571900 -197.64473 -197.64473 -0.059760273 -0.077661023 -0.027330474 -0.074289322 -197.64473 0 2572000 -197.64473 -197.64473 0.0014296038 0.0020246516 0.0052774379 -0.003013278 -197.64473 0 2572100 -197.64473 -197.64473 -0.012308617 -0.02625811 -0.013954375 0.0032866331 -197.64473 0 2572200 -197.64473 -197.64473 0.00013523764 -0.00013494576 0.00019591391 0.00034474478 -197.64473 0 2572300 -197.64473 -197.64473 2.2600343e-05 5.3451122e-05 4.6870952e-05 -3.2521044e-05 -197.64473 0 2572399 -197.64473 -197.64473 -6.8285204e-05 -6.1713896e-05 -7.5574017e-05 -6.7567698e-05 -197.64473 0 Loop time of 17.6655 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.643351565 -197.644728316 -197.644728316 Force two-norm initial, final = 0.464448 4.85784e-07 Force max component initial, final = 0.422457 3.08464e-07 Final line search alpha, max atom move = 1 3.08464e-07 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.681 | 15.681 | 15.681 | 0.0 | 88.77 Neigh | 0.99355 | 0.99355 | 0.99355 | 0.0 | 5.62 Comm | 0.3591 | 0.3591 | 0.3591 | 0.0 | 2.03 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.00 Modify | 0.0025117 | 0.0025117 | 0.0025117 | 0.0 | 0.01 Other | | 0.6284 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 231 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2572399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2572399 -197.60265 -197.60265 14.513947 -36.135528 -3.0627221 82.740091 -197.60265 0 2572400 -197.60272 -197.60272 -8.2617485 -11.542614 -2.9612853 -10.281347 -197.60272 0 2572500 -197.60348 -197.60348 4.1864112 5.661028 3.3743386 3.523867 -197.60348 0 2572600 -197.60351 -197.60351 1.2826397 1.6845134 0.66533634 1.4980693 -197.60351 0 2572700 -197.60352 -197.60352 -0.11438012 -0.13711889 -0.08204458 -0.1239769 -197.60352 0 2572800 -197.60352 -197.60352 0.0045674816 -0.020107809 -0.018351581 0.052161835 -197.60352 0 2572900 -197.60352 -197.60352 0.10311901 0.06574463 0.068328292 0.17528412 -197.60352 0 2573000 -197.60352 -197.60352 -0.020503584 0.0017627141 -0.016343693 -0.046929773 -197.60352 0 2573100 -197.60352 -197.60352 -0.01136475 -0.0022289352 -0.015927833 -0.015937482 -197.60352 0 2573200 -197.60352 -197.60352 -0.00094213769 0.0017080156 0.0096305387 -0.014164967 -197.60352 0 2573300 -197.60352 -197.60352 0.0031992247 0.00084029772 0.0062787258 0.0024786506 -197.60352 0 2573400 -197.60352 -197.60352 -0.014611217 -0.026915156 -0.005503884 -0.011414611 -197.60352 0 2573500 -197.60352 -197.60352 4.8957656e-05 -0.00013326807 0.0007303395 -0.00045019846 -197.60352 0 2573600 -197.60352 -197.60352 3.1187453e-07 -1.1167486e-05 -3.1533913e-06 1.5256501e-05 -197.60352 0 2573700 -197.60352 -197.60352 -5.5374167e-09 -3.2641953e-09 -1.1224424e-08 -2.1236313e-09 -197.60352 0 2573783 -197.60352 -197.60352 3.2315666e-09 6.3773696e-10 4.1503958e-09 4.9065671e-09 -197.60352 0 Loop time of 22.4892 on 1 procs for 1384 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.602645272 -197.603523736 -197.603523736 Force two-norm initial, final = 0.37406 2.64273e-11 Force max component initial, final = 0.337736 2.00263e-11 Final line search alpha, max atom move = 1 2.00263e-11 Iterations, force evaluations = 1384 2768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.432 | 20.432 | 20.432 | 0.0 | 90.85 Neigh | 0.84036 | 0.84036 | 0.84036 | 0.0 | 3.74 Comm | 0.32508 | 0.32508 | 0.32508 | 0.0 | 1.45 Output | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.00 Modify | 0.04366 | 0.04366 | 0.04366 | 0.0 | 0.19 Other | | 0.8469 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 233 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2573783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2573783 -197.57317 -197.57317 10.68269 -25.755288 -2.5190834 60.32244 -197.57317 0 2573800 -197.57355 -197.57355 0.45737243 0.31798481 1.432637 -0.37850448 -197.57355 0 2573900 -197.57363 -197.57363 -0.42640965 0.61252081 -3.0329006 1.1411508 -197.57363 0 2574000 -197.57363 -197.57363 -0.11766008 -0.12345341 -0.14068271 -0.088844105 -197.57363 0 2574100 -197.57364 -197.57364 0.04351919 0.047692476 0.046943381 0.035921713 -197.57364 0 2574200 -197.57364 -197.57364 -0.060917086 -0.19017597 0.00027475164 0.0071499569 -197.57364 0 2574300 -197.57364 -197.57364 -0.041544097 0.00083603936 -0.034013289 -0.091455043 -197.57364 0 2574400 -197.57364 -197.57364 -0.00049308526 -0.0053955759 0.0021194673 0.0017968529 -197.57364 0 2574490 -197.57364 -197.57364 -1.9045565e-05 -1.983267e-05 -2.0740609e-05 -1.6563417e-05 -197.57364 0 Loop time of 11.3219 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.573170719 -197.573635377 -197.573635377 Force two-norm initial, final = 0.271832 2.43457e-07 Force max component initial, final = 0.246271 8.46824e-08 Final line search alpha, max atom move = 1 8.46824e-08 Iterations, force evaluations = 707 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.218 | 10.218 | 10.218 | 0.0 | 90.25 Neigh | 0.41643 | 0.41643 | 0.41643 | 0.0 | 3.68 Comm | 0.17957 | 0.17957 | 0.17957 | 0.0 | 1.59 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.021972 | 0.021972 | 0.021972 | 0.0 | 0.19 Other | | 0.4856 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2574490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2574490 -197.55549 -197.55549 5.3634619 -16.856022 -2.5209241 35.467332 -197.55549 0 2574500 -197.55562 -197.55562 -0.28926219 -15.952161 9.5254542 5.5589207 -197.55562 0 2574600 -197.55566 -197.55566 -0.0050985472 -0.40265749 0.5267308 -0.13936895 -197.55566 0 2574700 -197.55566 -197.55566 -0.50165461 -0.65701759 0.4520612 -1.3000074 -197.55566 0 2574800 -197.55566 -197.55566 0.015454161 0.027740053 0.029328056 -0.010705624 -197.55566 0 2574900 -197.55566 -197.55566 0.0065895221 0.0066519462 -0.00015791777 0.013274538 -197.55566 0 2575000 -197.55566 -197.55566 0.0096512571 0.016003145 -0.0059783332 0.01892896 -197.55566 0 2575100 -197.55566 -197.55566 -0.0068417286 -0.0081260015 -0.0085748432 -0.0038243412 -197.55566 0 2575200 -197.55566 -197.55566 -8.1687496e-05 -9.1282404e-05 -8.9790247e-05 -6.3989837e-05 -197.55566 0 2575291 -197.55566 -197.55566 -2.3878105e-09 1.4180173e-09 -4.4810682e-09 -4.1003806e-09 -197.55566 0 Loop time of 12.517 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 = linesearch alpha is zero Energy initial, next-to-last, final = -197.555494647 -197.555664791 -197.555664791 Force two-norm initial, final = 0.163007 7.06753e-10 Force max component initial, final = 0.144817 1.81223e-10 Final line search alpha, max atom move = 0.5 9.06113e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.547 | 11.547 | 11.547 | 0.0 | 92.25 Neigh | 0.24613 | 0.24613 | 0.24613 | 0.0 | 1.97 Comm | 0.16697 | 0.16697 | 0.16697 | 0.0 | 1.33 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0017629 | 0.0017629 | 0.0017629 | 0.0 | 0.01 Other | | 0.5549 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 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 : 2575291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2575291 -197.54992 -197.54992 0.70177899 -7.4158831 -0.94574646 10.466967 -197.54992 0 2575300 -197.54994 -197.54994 3.5417063 8.8572688 0.10180008 1.6660499 -197.54994 0 2575400 -197.54995 -197.54995 0.026729912 0.05388931 0.027570374 -0.0012699472 -197.54995 0 2575500 -197.54995 -197.54995 -0.028594092 -0.0045066572 -0.027792961 -0.053482659 -197.54995 0 2575600 -197.54995 -197.54995 0.013107895 -0.0032959969 0.02672824 0.015891443 -197.54995 0 2575700 -197.54995 -197.54995 -0.012358375 -0.010038806 -0.014087445 -0.012948873 -197.54995 0 2575800 -197.54995 -197.54995 -0.003291925 0.0049118406 0.0010374274 -0.015825043 -197.54995 0 2575900 -197.54995 -197.54995 0.005711613 0.01179938 0.0047208795 0.00061457932 -197.54995 0 2576000 -197.54995 -197.54995 -0.00025784117 0.0051608462 -0.0089863073 0.0030519376 -197.54995 0 2576100 -197.54995 -197.54995 -2.6351188e-07 8.4387181e-07 -1.2135844e-07 -1.513049e-06 -197.54995 0 2576200 -197.54995 -197.54995 -2.5684023e-05 -3.8986845e-05 -1.7671235e-05 -2.0393989e-05 -197.54995 0 2576300 -197.54995 -197.54995 -1.2501723e-06 -2.3401306e-06 -7.6835743e-06 6.2731881e-06 -197.54995 0 2576400 -197.54995 -197.54995 1.5830811e-05 1.1832525e-05 2.4149491e-05 1.1510417e-05 -197.54995 0 2576500 -197.54995 -197.54995 6.4116058e-06 5.7585552e-06 1.0442284e-05 3.0339781e-06 -197.54995 0 2576600 -197.54995 -197.54995 2.2235032e-06 3.1325368e-06 2.2134768e-06 1.324496e-06 -197.54995 0 2576683 -197.54995 -197.54995 -5.3067021e-07 -6.8045938e-07 -1.8594114e-07 -7.256101e-07 -197.54995 0 Loop time of 21.4689 on 1 procs for 1392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.549924967 -197.549947156 -197.549947156 Force two-norm initial, final = 0.0534845 4.44037e-09 Force max component initial, final = 0.0427408 2.9629e-09 Final line search alpha, max atom move = 1 2.9629e-09 Iterations, force evaluations = 1392 2782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.373 | 20.373 | 20.373 | 0.0 | 94.90 Neigh | 0.0085142 | 0.0085142 | 0.0085142 | 0.0 | 0.04 Comm | 0.31107 | 0.31107 | 0.31107 | 0.0 | 1.45 Output | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.00 Modify | 0.003021 | 0.003021 | 0.003021 | 0.0 | 0.01 Other | | 0.7723 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2576683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2576683 -197.55649 -197.55649 -1.6214708 7.0857184 0.98029187 -12.930423 -197.55649 0 2576700 -197.55651 -197.55651 -1.4947407 -1.2633427 -1.9162272 -1.3046523 -197.55651 0 2576800 -197.55652 -197.55652 -0.55919484 -0.63449961 -0.50191056 -0.54117435 -197.55652 0 2576900 -197.55652 -197.55652 0.1517277 0.27156323 0.33588223 -0.15226237 -197.55652 0 2577000 -197.55652 -197.55652 -0.033577355 -0.06006588 -0.029687153 -0.010979033 -197.55652 0 2577100 -197.55652 -197.55652 0.01602 -0.0065474952 -0.012504062 0.067111556 -197.55652 0 2577200 -197.55652 -197.55652 0.059772487 -0.0091412479 0.012846794 0.17561191 -197.55652 0 2577300 -197.55652 -197.55652 -0.017544621 -0.04374079 -0.04139545 0.032502378 -197.55652 0 2577400 -197.55652 -197.55652 -0.022684616 -0.025879652 -0.0018001946 -0.040374 -197.55652 0 2577500 -197.55652 -197.55652 0.00017574379 7.4504828e-05 0.00026585621 0.00018687033 -197.55652 0 2577600 -197.55652 -197.55652 -1.254943e-06 -2.9179686e-06 -3.9419646e-06 3.0951041e-06 -197.55652 0 2577700 -197.55652 -197.55652 1.5008097e-07 3.0219722e-07 1.7684535e-07 -2.8799662e-08 -197.55652 0 2577769 -197.55652 -197.55652 8.3867104e-09 1.8347205e-08 2.8631073e-08 -2.1818146e-08 -197.55652 0 Loop time of 16.9762 on 1 procs for 1086 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.556491215 -197.556518043 -197.556518043 Force two-norm initial, final = 0.0612908 1.65613e-10 Force max component initial, final = 0.0528008 1.16912e-10 Final line search alpha, max atom move = 1 1.16912e-10 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.88 | 15.88 | 15.88 | 0.0 | 93.54 Neigh | 0.24403 | 0.24403 | 0.24403 | 0.0 | 1.44 Comm | 0.20437 | 0.20437 | 0.20437 | 0.0 | 1.20 Output | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.00 Modify | 0.0022428 | 0.0022428 | 0.0022428 | 0.0 | 0.01 Other | | 0.645 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 2577769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2577769 -197.575 -197.575 -6.3157552 16.093467 1.7473628 -36.788095 -197.575 0 2577800 -197.57516 -197.57516 0.016305983 -0.4287509 0.87790268 -0.40023383 -197.57516 0 2577900 -197.57518 -197.57518 -0.45910522 -0.042349077 -0.70118265 -0.63378392 -197.57518 0 2578000 -197.57518 -197.57518 -0.088777639 -0.13766344 0.15078367 -0.27945315 -197.57518 0 2578100 -197.57518 -197.57518 -0.053946617 0.0067213856 0.0091383332 -0.17769957 -197.57518 0 2578193 -197.57518 -197.57518 -0.0046832942 -0.0039422818 0.00047228459 -0.010579885 -197.57518 0 Loop time of 6.86915 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 = -197.575002067 -197.575180896 -197.575180896 Force two-norm initial, final = 0.166489 6.8835e-05 Force max component initial, final = 0.150219 4.32033e-05 Final line search alpha, max atom move = 1 4.32033e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1667 | 6.1667 | 6.1667 | 0.0 | 89.77 Neigh | 0.29541 | 0.29541 | 0.29541 | 0.0 | 4.30 Comm | 0.11641 | 0.11641 | 0.11641 | 0.0 | 1.69 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.00 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.01 Other | | 0.2895 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 2578193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2578193 -197.60514 -197.60514 -11.097504 24.796319 2.0595297 -60.148361 -197.60514 0 2578200 -197.60546 -197.60546 3.2767685 5.7971246 2.5380696 1.4951112 -197.60546 0 2578300 -197.6056 -197.6056 0.14038006 0.5301946 -2.4140024 2.3049479 -197.6056 0 2578400 -197.60561 -197.60561 0.15396325 -1.2862926 0.88827003 0.85991233 -197.60561 0 2578500 -197.60561 -197.60561 -0.44458763 -0.68649406 -0.69019736 0.042928523 -197.60561 0 2578600 -197.60562 -197.60562 -0.043504535 -0.021392617 -0.034153977 -0.074967013 -197.60562 0 2578700 -197.60562 -197.60562 -0.06056315 -0.045179329 -0.23043034 0.093920217 -197.60562 0 2578800 -197.60562 -197.60562 -0.0080054809 -0.0069953278 -0.0030633632 -0.013957752 -197.60562 0 2578900 -197.60562 -197.60562 -0.0036194841 -0.0047752696 -0.004470643 -0.0016125395 -197.60562 0 2579000 -197.60562 -197.60562 1.0944859e-06 2.6372515e-06 3.4388681e-06 -2.7926618e-06 -197.60562 0 2579100 -197.60562 -197.60562 7.1938968e-08 5.7415926e-08 9.6643399e-08 6.1757579e-08 -197.60562 0 2579115 -197.60562 -197.60562 -3.519574e-09 -1.9710853e-09 -5.029957e-09 -3.5576797e-09 -197.60562 0 Loop time of 14.97 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.605142979 -197.605615992 -197.605615992 Force two-norm initial, final = 0.269576 3.54327e-11 Force max component initial, final = 0.24559 2.05359e-11 Final line search alpha, max atom move = 1 2.05359e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.536 | 13.536 | 13.536 | 0.0 | 90.42 Neigh | 0.63158 | 0.63158 | 0.63158 | 0.0 | 4.22 Comm | 0.23086 | 0.23086 | 0.23086 | 0.0 | 1.54 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.0018978 | 0.0018978 | 0.0018978 | 0.0 | 0.01 Other | | 0.5696 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 164 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 : 2579115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2579115 -197.64631 -197.64631 -14.040216 34.65777 3.3447108 -80.123129 -197.64631 0 2579200 -197.64715 -197.64715 -2.1648491 -1.7282667 -1.78323 -2.9830507 -197.64715 0 2579300 -197.64717 -197.64717 0.44587457 0.65014906 0.51737689 0.17009776 -197.64717 0 2579400 -197.64718 -197.64718 0.12582191 0.48660091 0.4041708 -0.51330599 -197.64718 0 2579500 -197.64718 -197.64718 -0.029916001 0.0065242301 0.0043196832 -0.10059192 -197.64718 0 2579600 -197.64718 -197.64718 -0.065724496 -0.045375417 -0.046718391 -0.10507968 -197.64718 0 2579700 -197.64718 -197.64718 -0.22944691 -0.090238726 -0.098660002 -0.499442 -197.64718 0 2579800 -197.64718 -197.64718 0.0053500345 0.0070423413 0.0089824091 2.5353239e-05 -197.64718 0 2579900 -197.64718 -197.64718 -2.5087412e-05 4.0252341e-05 3.442685e-05 -0.00014994143 -197.64718 0 2580000 -197.64718 -197.64718 -9.10618e-06 -8.1664633e-06 -8.7982184e-06 -1.0353858e-05 -197.64718 0 2580006 -197.64718 -197.64718 1.8085641e-07 1.7957258e-08 -2.0516715e-08 5.4512868e-07 -197.64718 0 Loop time of 14.7714 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.646311752 -197.647180148 -197.647180148 Force two-norm initial, final = 0.361829 4.53966e-09 Force max component initial, final = 0.327106 2.22572e-09 Final line search alpha, max atom move = 0.5 1.11286e-09 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.054 | 13.054 | 13.054 | 0.0 | 88.37 Neigh | 0.97344 | 0.97344 | 0.97344 | 0.0 | 6.59 Comm | 0.24641 | 0.24641 | 0.24641 | 0.0 | 1.67 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0019932 | 0.0019932 | 0.0019932 | 0.0 | 0.01 Other | | 0.4953 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 216 Dangerous builds = 149 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2580006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2580006 -197.69758 -197.69758 -18.603203 40.171377 4.0371637 -100.01815 -197.69758 0 2580100 -197.69888 -197.69888 -0.64947071 0.21585963 0.82942871 -2.9937005 -197.69888 0 2580200 -197.69892 -197.69892 1.3215232 0.42732814 0.29715246 3.2400889 -197.69892 0 2580300 -197.69893 -197.69893 0.67535523 0.77351872 0.72794144 0.52460554 -197.69893 0 2580400 -197.69894 -197.69894 -0.083237916 -0.11497922 -0.14637275 0.01163822 -197.69894 0 2580500 -197.69894 -197.69894 0.03740569 0.0030907492 0.011077579 0.098048741 -197.69894 0 2580600 -197.69894 -197.69894 -0.17309832 -0.084265038 -0.24049854 -0.19453139 -197.69894 0 2580700 -197.69894 -197.69894 -0.0070518457 0.008750119 -0.0070879201 -0.022817736 -197.69894 0 2580800 -197.69894 -197.69894 -0.00057515131 -0.0065545044 -4.8215629e-06 0.004833872 -197.69894 0 2580900 -197.69894 -197.69894 -0.0032785716 0.0001762972 -0.0036188453 -0.0063931668 -197.69894 0 2581000 -197.69894 -197.69894 5.4062809e-05 -0.0008975196 0.0011502213 -9.0513228e-05 -197.69894 0 2581083 -197.69894 -197.69894 -8.0919598e-06 -1.3515202e-05 -1.6379715e-05 5.6190377e-06 -197.69894 0 Loop time of 18.4149 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.697584476 -197.698938686 -197.698938686 Force two-norm initial, final = 0.446691 4.02504e-07 Force max component initial, final = 0.408261 8.67578e-08 Final line search alpha, max atom move = 0.5 4.33789e-08 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.888 | 15.888 | 15.888 | 0.0 | 86.28 Neigh | 1.5448 | 1.5448 | 1.5448 | 0.0 | 8.39 Comm | 0.29213 | 0.29213 | 0.29213 | 0.0 | 1.59 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.0023632 | 0.0023632 | 0.0023632 | 0.0 | 0.01 Other | | 0.6871 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 388 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2581083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2581083 -197.75774 -197.75774 -19.87919 47.668554 7.9359336 -115.24206 -197.75774 0 2581100 -197.75918 -197.75918 -1.0961792 -6.2090794 9.3231715 -6.4026298 -197.75918 0 2581200 -197.75953 -197.75953 1.569627 -0.0042288994 2.9556121 1.757498 -197.75953 0 2581300 -197.75957 -197.75957 0.30685468 -1.2380012 -0.67641174 2.834977 -197.75957 0 2581400 -197.75958 -197.75958 0.34063896 1.0180149 -0.26468308 0.26858503 -197.75958 0 2581500 -197.75958 -197.75958 -0.098715228 -0.12702528 -0.082424629 -0.086695773 -197.75958 0 2581600 -197.75958 -197.75958 -0.028379188 -0.030143691 -0.038709854 -0.016284018 -197.75958 0 2581700 -197.75958 -197.75958 0.0032899931 0.0088827789 0.0066728665 -0.0056856662 -197.75958 0 2581800 -197.75958 -197.75958 -0.0011482017 0.00048295486 -0.0040610349 0.0001334749 -197.75958 0 2581873 -197.75958 -197.75958 0.0063197616 0.0045171593 0.0020040052 0.01243812 -197.75958 0 Loop time of 13.1637 on 1 procs for 790 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.757738219 -197.759581905 -197.759581905 Force two-norm initial, final = 0.517434 7.1626e-05 Force max component initial, final = 0.470304 5.07684e-05 Final line search alpha, max atom move = 1 5.07684e-05 Iterations, force evaluations = 790 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.442 | 11.442 | 11.442 | 0.0 | 86.92 Neigh | 0.88545 | 0.88545 | 0.88545 | 0.0 | 6.73 Comm | 0.26242 | 0.26242 | 0.26242 | 0.0 | 1.99 Output | 0.00037527 | 0.00037527 | 0.00037527 | 0.0 | 0.00 Modify | 0.0018492 | 0.0018492 | 0.0018492 | 0.0 | 0.01 Other | | 0.5712 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 212 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 : 2581873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2581873 -197.825 -197.825 -22.507904 49.863494 9.4829903 -126.8702 -197.825 0 2581900 -197.82698 -197.82698 -5.6646347 -4.2113436 -19.29363 6.5110693 -197.82698 0 2582000 -197.82728 -197.82728 0.97903462 2.3826694 1.5382116 -0.98377716 -197.82728 0 2582100 -197.8273 -197.8273 -0.0064509228 0.23951272 -0.33865211 0.079786622 -197.8273 0 2582200 -197.8273 -197.8273 -0.27820917 -0.066869493 -0.073624582 -0.69413344 -197.8273 0 2582300 -197.8273 -197.8273 -0.0347472 -0.063598593 -0.059139982 0.018496974 -197.8273 0 2582400 -197.8273 -197.8273 0.022791422 0.010484496 0.010582686 0.047307083 -197.8273 0 2582500 -197.8273 -197.8273 0.10101345 0.12601477 0.07394823 0.10307736 -197.8273 0 2582600 -197.8273 -197.8273 -0.0058199041 -0.0036522682 -0.0080288831 -0.005778561 -197.8273 0 2582700 -197.8273 -197.8273 0.0020369835 0.00051904526 0.0053159348 0.00027597043 -197.8273 0 2582800 -197.8273 -197.8273 0.0079058709 0.0037253583 0.01055992 0.0094323347 -197.8273 0 2582898 -197.8273 -197.8273 0.00083120409 0.0028077833 -0.0047637151 0.0044495441 -197.8273 0 Loop time of 16.6873 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.82500344 -197.827299858 -197.827299858 Force two-norm initial, final = 0.565922 3.89402e-05 Force max component initial, final = 0.517642 1.94328e-05 Final line search alpha, max atom move = 1 1.94328e-05 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.045 | 15.045 | 15.045 | 0.0 | 90.16 Neigh | 0.65601 | 0.65601 | 0.65601 | 0.0 | 3.93 Comm | 0.25319 | 0.25319 | 0.25319 | 0.0 | 1.52 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.010793 | 0.010793 | 0.010793 | 0.0 | 0.06 Other | | 0.7223 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 154 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 : 2582898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2582898 -197.89709 -197.89709 -22.804126 49.371203 13.473158 -131.25674 -197.89709 0 2582900 -197.8973 -197.8973 -14.961782 -24.625935 -19.868877 -0.39053566 -197.8973 0 2583000 -197.89961 -197.89961 1.4060358 3.0164843 3.1401678 -1.9385447 -197.89961 0 2583100 -197.89965 -197.89965 2.795704 4.6709499 4.5264043 -0.81024212 -197.89965 0 2583200 -197.89969 -197.89969 2.2434202 3.2773934 3.3868704 0.065996763 -197.89969 0 2583300 -197.8997 -197.8997 -0.65826448 1.0179051 -0.72968719 -2.2630113 -197.8997 0 2583400 -197.89971 -197.89971 -0.31871842 -0.59872582 -0.30324884 -0.05418061 -197.89971 0 2583500 -197.89971 -197.89971 -0.27390632 -0.080662534 -0.1411967 -0.59985972 -197.89971 0 2583600 -197.89971 -197.89971 0.028850652 0.015227164 0.0058860424 0.06543875 -197.89971 0 2583700 -197.89971 -197.89971 -0.188729 -0.29623942 -0.30297584 0.033028259 -197.89971 0 2583800 -197.89971 -197.89971 -0.0827897 -0.17631533 -0.17709459 0.10504083 -197.89971 0 2583900 -197.89971 -197.89971 -0.0352011 -0.094903547 -0.09392839 0.083228637 -197.89971 0 2584000 -197.89971 -197.89971 -0.011846171 -0.056745532 0.026859496 -0.0056524761 -197.89971 0 2584100 -197.89971 -197.89971 0.041841264 0.054148043 0.009752852 0.061622897 -197.89971 0 2584200 -197.89971 -197.89971 -0.031805657 -0.013328817 0.0048702465 -0.086958402 -197.89971 0 2584300 -197.89971 -197.89971 -0.017138821 -0.059992112 -0.020547514 0.029123163 -197.89971 0 2584400 -197.89971 -197.89971 0.0031795325 -0.00095906828 0.0018111462 0.0086865197 -197.89971 0 2584500 -197.89971 -197.89971 0.00047065061 0.0018217983 0.00079030367 -0.0012001501 -197.89971 0 2584600 -197.89971 -197.89971 2.3523132e-07 -4.2704428e-07 -6.3726545e-07 1.7700037e-06 -197.89971 0 2584700 -197.89971 -197.89971 -1.3758337e-07 -2.3700707e-06 1.5027706e-06 4.5454995e-07 -197.89971 0 2584800 -197.89971 -197.89971 -6.6426424e-10 -2.8751344e-09 1.0474745e-09 -1.6513283e-10 -197.89971 0 2584872 -197.89971 -197.89971 3.5490013e-10 -4.7123773e-10 2.7384748e-10 1.2620906e-09 -197.89971 0 Loop time of 32.9953 on 1 procs for 1974 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.897092569 -197.899709266 -197.899709266 Force two-norm initial, final = 0.583833 6.43292e-12 Force max component initial, final = 0.535406 5.1493e-12 Final line search alpha, max atom move = 1 5.1493e-12 Iterations, force evaluations = 1974 3948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.727 | 28.727 | 28.727 | 0.0 | 87.06 Neigh | 2.4059 | 2.4059 | 2.4059 | 0.0 | 7.29 Comm | 0.68196 | 0.68196 | 0.68196 | 0.0 | 2.07 Output | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.00 Modify | 0.012274 | 0.012274 | 0.012274 | 0.0 | 0.04 Other | | 1.168 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 595 Dangerous builds = 528 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2584872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2584872 -197.97109 -197.97109 -22.616672 45.840846 17.434634 -131.1255 -197.97109 0 2584900 -197.97335 -197.97335 -4.5625918 12.616964 -15.058234 -11.246506 -197.97335 0 2585000 -197.97375 -197.97375 -3.8873655 -9.3930274 0.99170118 -3.2607702 -197.97375 0 2585100 -197.97382 -197.97382 0.97415999 4.1599846 -1.2806152 0.04311057 -197.97382 0 2585200 -197.97383 -197.97383 -1.6147869 -1.1205848 -1.2255628 -2.4982132 -197.97383 0 2585300 -197.97384 -197.97384 -0.48641654 -1.1723482 -0.70648501 0.41958362 -197.97384 0 2585400 -197.97384 -197.97384 0.099001647 0.21139536 0.18180673 -0.096197146 -197.97384 0 2585500 -197.97384 -197.97384 0.095029723 0.21250296 0.21044686 -0.13786065 -197.97384 0 2585600 -197.97384 -197.97384 0.067636249 0.033797972 0.033363747 0.13574703 -197.97384 0 2585700 -197.97384 -197.97384 0.093983525 0.05735908 0.056885743 0.16770575 -197.97384 0 2585800 -197.97384 -197.97384 0.092355248 0.049346882 0.048762417 0.17895645 -197.97384 0 2585900 -197.97384 -197.97384 0.077188729 0.061922114 0.061809497 0.10783458 -197.97384 0 2586000 -197.97384 -197.97384 0.0030570853 -0.002263531 0.0029711389 0.0084636479 -197.97384 0 2586100 -197.97384 -197.97384 -0.010419347 -0.0080084141 -0.0043054107 -0.018944215 -197.97384 0 2586200 -197.97384 -197.97384 -0.0071617606 -0.012388592 -0.010679858 0.0015831683 -197.97384 0 2586300 -197.97384 -197.97384 -0.0013109462 0.0039588669 0.0040037474 -0.011895453 -197.97384 0 2586400 -197.97384 -197.97384 -0.00043508876 -0.00082879982 -0.00017471336 -0.0003017531 -197.97384 0 2586488 -197.97384 -197.97384 1.7920878e-05 0.00060593927 -0.00059373416 4.1557519e-05 -197.97384 0 Loop time of 25.9435 on 1 procs for 1616 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.971087211 -197.973836709 -197.973836709 Force two-norm initial, final = 0.580462 3.47506e-06 Force max component initial, final = 0.534736 2.46976e-06 Final line search alpha, max atom move = 1 2.46976e-06 Iterations, force evaluations = 1616 3231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.444 | 23.444 | 23.444 | 0.0 | 90.37 Neigh | 1.0264 | 1.0264 | 1.0264 | 0.0 | 3.96 Comm | 0.48622 | 0.48622 | 0.48622 | 0.0 | 1.87 Output | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.00 Modify | 0.01163 | 0.01163 | 0.01163 | 0.0 | 0.04 Other | | 0.9745 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 251 Dangerous builds = 170 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2586488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2586488 -198.04361 -198.04361 -22.391538 38.408206 21.690277 -127.2731 -198.04361 0 2586500 -198.0455 -198.0455 1.8749785 -47.090115 21.735096 30.979955 -198.0455 0 2586600 -198.04611 -198.04611 -5.6725203 -2.259844 -7.7413965 -7.0163205 -198.04611 0 2586700 -198.04621 -198.04621 0.63496058 -1.6991281 4.6267072 -1.0226974 -198.04621 0 2586800 -198.04622 -198.04622 -0.53731658 -0.76465344 -0.5572579 -0.29003839 -198.04622 0 2586900 -198.04622 -198.04622 -0.056666267 0.020633075 0.043077632 -0.23370951 -198.04622 0 2587000 -198.04622 -198.04622 -0.078488797 -0.41898686 0.24119205 -0.05767158 -198.04622 0 2587100 -198.04622 -198.04622 -0.074049838 -0.129269 -0.097120874 0.0042403626 -198.04622 0 2587200 -198.04622 -198.04622 -0.018256113 0.025767554 0.01869218 -0.099228073 -198.04622 0 2587300 -198.04622 -198.04622 -0.00785681 -0.012200838 -0.0093013983 -0.0020681933 -198.04622 0 2587400 -198.04622 -198.04622 0.0047040117 0.013085404 0.0095114276 -0.0084847967 -198.04622 0 2587500 -198.04622 -198.04622 0.0029815659 0.0039551325 0.0040336489 0.00095591636 -198.04622 0 2587600 -198.04622 -198.04622 0.028767151 0.02163333 0.021462077 0.043206046 -198.04622 0 2587700 -198.04622 -198.04622 -0.00059737559 0.0019435401 0.001964349 -0.0057000159 -198.04622 0 2587800 -198.04622 -198.04622 0.0077228605 0.0069072596 0.010788969 0.0054723534 -198.04622 0 2587900 -198.04622 -198.04622 1.8994723e-06 -5.166189e-05 -0.00032083437 0.00037819467 -198.04622 0 2587910 -198.04622 -198.04622 -2.2373956e-07 -2.1058904e-06 1.8539416e-06 -4.1926993e-07 -198.04622 0 Loop time of 22.7645 on 1 procs for 1422 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.043609482 -198.046219133 -198.046219133 Force two-norm initial, final = 0.558565 6.72532e-07 Force max component initial, final = 0.518892 1.38369e-07 Final line search alpha, max atom move = 0.5 6.91845e-08 Iterations, force evaluations = 1422 2844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.685 | 20.685 | 20.685 | 0.0 | 90.86 Neigh | 0.86923 | 0.86923 | 0.86923 | 0.0 | 3.82 Comm | 0.25352 | 0.25352 | 0.25352 | 0.0 | 1.11 Output | 0.012857 | 0.012857 | 0.012857 | 0.0 | 0.06 Modify | 0.0030797 | 0.0030797 | 0.0030797 | 0.0 | 0.01 Other | | 0.941 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 219 Dangerous builds = 137 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2587910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2587910 -198.11072 -198.11072 -20.705082 26.991482 28.067611 -117.17434 -198.11072 0 2588000 -198.11286 -198.11286 1.4927473 3.7523616 -2.5446168 3.270497 -198.11286 0 2588100 -198.11294 -198.11294 -1.6071174 -2.9160331 -2.7833555 0.87803641 -198.11294 0 2588200 -198.11296 -198.11296 0.44613972 0.56673384 0.82135025 -0.049664942 -198.11296 0 2588300 -198.11296 -198.11296 0.012118227 0.1138312 0.028600132 -0.10607665 -198.11296 0 2588400 -198.11296 -198.11296 0.14090425 0.20789937 0.27910906 -0.064295684 -198.11296 0 2588500 -198.11296 -198.11296 0.047291054 0.17144923 0.18740783 -0.2169839 -198.11296 0 2588600 -198.11296 -198.11296 -0.074858338 -0.012583465 -0.040291631 -0.17169992 -198.11296 0 2588700 -198.11296 -198.11296 -0.17694819 -0.069553222 -0.10151216 -0.35977919 -198.11296 0 2588800 -198.11296 -198.11296 -0.022050927 -0.025833855 0.0044506437 -0.044769569 -198.11296 0 2588900 -198.11296 -198.11296 0.085203189 0.074019969 0.08158863 0.10000097 -198.11296 0 2589000 -198.11296 -198.11296 7.3173679e-05 -4.9048818e-05 2.1126136e-05 0.00024744372 -198.11296 0 2589100 -198.11296 -198.11296 1.7957072e-07 1.9725127e-07 2.1955482e-07 1.2190605e-07 -198.11296 0 2589200 -198.11296 -198.11296 3.474184e-09 3.7402419e-09 4.8097283e-09 1.8725818e-09 -198.11296 0 2589300 -198.11296 -198.11296 -2.010523e-09 -1.031346e-08 4.2095756e-09 7.2315829e-11 -198.11296 0 2589400 -198.11296 -198.11296 3.5471128e-10 7.7220154e-10 -1.8705053e-10 4.7898282e-10 -198.11296 0 2589461 -198.11296 -198.11296 7.2956925e-10 -1.0693275e-09 3.500572e-10 2.907978e-09 -198.11296 0 Loop time of 24.4291 on 1 procs for 1551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.11072364 -198.112962477 -198.112962477 Force two-norm initial, final = 0.512026 1.28128e-11 Force max component initial, final = 0.477662 1.18577e-11 Final line search alpha, max atom move = 1 1.18577e-11 Iterations, force evaluations = 1551 3102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.407 | 22.407 | 22.407 | 0.0 | 91.72 Neigh | 0.71492 | 0.71492 | 0.71492 | 0.0 | 2.93 Comm | 0.31097 | 0.31097 | 0.31097 | 0.0 | 1.27 Output | 0.00067568 | 0.00067568 | 0.00067568 | 0.0 | 0.00 Modify | 0.0031888 | 0.0031888 | 0.0031888 | 0.0 | 0.01 Other | | 0.992 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 183 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 : 2589461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2589461 -198.16848 -198.16848 -18.334909 13.486257 31.854061 -100.34505 -198.16848 0 2589500 -198.16999 -198.16999 5.7721617 -3.4937571 5.2707993 15.539443 -198.16999 0 2589600 -198.17011 -198.17011 0.19921954 -0.027563817 0.90328901 -0.27806657 -198.17011 0 2589700 -198.17013 -198.17013 0.88378186 0.95746667 0.82679819 0.86708071 -198.17013 0 2589800 -198.17013 -198.17013 -0.62253017 -1.344125 0.098965177 -0.62243064 -198.17013 0 2589900 -198.17013 -198.17013 -0.33980957 -0.68697604 -0.52351419 0.19106152 -198.17013 0 2590000 -198.17013 -198.17013 -0.13166936 -0.27728177 -0.34201644 0.22429012 -198.17013 0 2590100 -198.17013 -198.17013 -0.024084873 -0.12813574 -0.12929768 0.1851788 -198.17013 0 2590200 -198.17013 -198.17013 -0.097483988 0.018883415 -0.055931142 -0.25540424 -198.17013 0 2590300 -198.17013 -198.17013 0.030935649 0.030386043 0.028343952 0.034076953 -198.17013 0 2590400 -198.17013 -198.17013 -0.00051807433 -0.0007659067 -0.00049643515 -0.00029188113 -198.17013 0 2590500 -198.17013 -198.17013 -1.1944715e-05 -3.0530427e-05 -4.9022126e-06 -4.015041e-07 -198.17013 0 2590529 -198.17013 -198.17013 7.8083123e-08 -2.520507e-08 7.5548788e-07 -4.9603344e-07 -198.17013 0 Loop time of 17.0463 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.168477431 -198.170134376 -198.170134376 Force two-norm initial, final = 0.440039 1.02779e-07 Force max component initial, final = 0.40899 1.91897e-08 Final line search alpha, max atom move = 0.5 9.59487e-09 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.434 | 15.434 | 15.434 | 0.0 | 90.54 Neigh | 0.70412 | 0.70412 | 0.70412 | 0.0 | 4.13 Comm | 0.21385 | 0.21385 | 0.21385 | 0.0 | 1.25 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.018555 | 0.018555 | 0.018555 | 0.0 | 0.11 Other | | 0.6751 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 168 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2590529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2590529 -198.21329 -198.21329 -16.412476 -3.6805889 35.421353 -80.978193 -198.21329 0 2590600 -198.21428 -198.21428 -1.3455902 -1.569009 -4.2969113 1.8291495 -198.21428 0 2590700 -198.21432 -198.21432 0.62437383 0.39044191 -3.0659332 4.5486128 -198.21432 0 2590800 -198.21433 -198.21433 0.40423707 0.18745062 0.43764372 0.58761687 -198.21433 0 2590900 -198.21433 -198.21433 0.10694671 -0.0046934428 -0.060490666 0.38602422 -198.21433 0 2591000 -198.21433 -198.21433 -0.055722856 0.068214929 -0.12161754 -0.11376595 -198.21433 0 2591100 -198.21433 -198.21433 0.030096712 0.023278336 0.033350979 0.033660821 -198.21433 0 2591200 -198.21433 -198.21433 0.011036837 0.0091204518 0.017855721 0.0061343387 -198.21433 0 2591291 -198.21433 -198.21433 1.6387271e-05 0.00026968375 -0.00023382104 1.3299099e-05 -198.21433 0 Loop time of 12.439 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.213290647 -198.214334066 -198.214334066 Force two-norm initial, final = 0.365936 2.50141e-06 Force max component initial, final = 0.329997 1.09883e-06 Final line search alpha, max atom move = 1 1.09883e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.105 | 11.105 | 11.105 | 0.0 | 89.28 Neigh | 0.76121 | 0.76121 | 0.76121 | 0.0 | 6.12 Comm | 0.14248 | 0.14248 | 0.14248 | 0.0 | 1.15 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.001617 | 0.001617 | 0.001617 | 0.0 | 0.01 Other | | 0.4281 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 177 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2591291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2591291 -198.24288 -198.24288 -8.51057 -19.452997 42.033159 -48.111872 -198.24288 0 2591300 -198.24318 -198.24318 2.0141966 -4.2896408 13.688627 -3.356396 -198.24318 0 2591400 -198.24331 -198.24331 0.91564869 0.94074707 -0.81307671 2.6192757 -198.24331 0 2591500 -198.24334 -198.24334 -0.43905068 -0.69490533 -0.18735012 -0.4348966 -198.24334 0 2591600 -198.24335 -198.24335 -0.036752306 0.11709965 0.074069966 -0.30142654 -198.24335 0 2591700 -198.24335 -198.24335 -0.28274849 -0.35947957 -0.36348787 -0.12527804 -198.24335 0 2591800 -198.24335 -198.24335 -0.071310907 -0.22294881 -0.22089598 0.22991207 -198.24335 0 2591900 -198.24335 -198.24335 0.14365416 0.13246486 0.13189487 0.16660275 -198.24335 0 2592000 -198.24335 -198.24335 0.075331008 0.13645015 -0.019371653 0.10891453 -198.24335 0 2592100 -198.24335 -198.24335 -0.0064120146 -0.0042928362 -0.0052902201 -0.0096529875 -198.24335 0 2592200 -198.24335 -198.24335 0.0052101489 0.0039248163 0.0027806373 0.0089249933 -198.24335 0 2592300 -198.24335 -198.24335 -0.0032463772 -0.0062129597 -0.0060342135 0.0025080416 -198.24335 0 2592400 -198.24335 -198.24335 1.2446947e-05 2.1339656e-05 7.7395813e-06 8.2616029e-06 -198.24335 0 2592454 -198.24335 -198.24335 8.0978754e-08 7.543913e-08 1.8727712e-07 -1.9779987e-08 -198.24335 0 Loop time of 18.8236 on 1 procs for 1163 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.242880043 -198.243353968 -198.243353968 Force two-norm initial, final = 0.275271 8.21208e-09 Force max component initial, final = 0.196034 1.80314e-09 Final line search alpha, max atom move = 1 1.80314e-09 Iterations, force evaluations = 1163 2325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.743 | 16.743 | 16.743 | 0.0 | 88.95 Neigh | 0.98581 | 0.98581 | 0.98581 | 0.0 | 5.24 Comm | 0.279 | 0.279 | 0.279 | 0.0 | 1.48 Output | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.00 Modify | 0.0023904 | 0.0023904 | 0.0023904 | 0.0 | 0.01 Other | | 0.8124 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 232 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2592454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2592454 -198.25655 -198.25655 -3.0185582 -35.680341 46.375196 -19.750529 -198.25655 0 2592500 -198.25669 -198.25669 -0.57343589 -0.26298746 -0.89036764 -0.56695257 -198.25669 0 2592600 -198.25669 -198.25669 0.60782404 0.36793532 -0.01824775 1.4737845 -198.25669 0 2592700 -198.25669 -198.25669 0.091680343 -0.067714352 -0.16122978 0.50398516 -198.25669 0 2592800 -198.25669 -198.25669 0.31380874 0.10162612 0.11719853 0.72260158 -198.25669 0 2592900 -198.25669 -198.25669 -0.26573708 -0.47556147 -0.47046905 0.14881927 -198.25669 0 2593000 -198.2567 -198.2567 0.13654133 -0.086140827 0.094524713 0.40124009 -198.2567 0 2593100 -198.2567 -198.2567 0.19495996 0.097786228 0.062907253 0.4241864 -198.2567 0 2593200 -198.2567 -198.2567 0.12460951 0.040466473 0.043505368 0.2898567 -198.2567 0 2593300 -198.2567 -198.2567 0.055997198 0.10508354 0.10362105 -0.040712999 -198.2567 0 2593400 -198.2567 -198.2567 0.059416987 0.11173203 0.11017821 -0.04365927 -198.2567 0 2593500 -198.2567 -198.2567 0.13561458 0.24766136 0.2443257 -0.085143335 -198.2567 0 2593600 -198.2567 -198.2567 -0.084570697 -0.23093287 -0.23372171 0.21094249 -198.2567 0 2593700 -198.2567 -198.2567 0.015115432 0.01496353 0.023637626 0.0067451411 -198.2567 0 2593800 -198.2567 -198.2567 0.0037556274 0.0034298496 -0.0011150864 0.0089521188 -198.2567 0 2593900 -198.2567 -198.2567 0.0031466599 0.0050271401 0.0053040676 -0.00089122793 -198.2567 0 2594000 -198.2567 -198.2567 0.00054461623 0.00026223225 0.00029797743 0.001073639 -198.2567 0 2594100 -198.2567 -198.2567 -9.7550198e-05 -0.00059046747 -0.00052240129 0.00082021816 -198.2567 0 2594200 -198.2567 -198.2567 -0.000356605 -0.00038328586 -0.00036657646 -0.00031995268 -198.2567 0 2594300 -198.2567 -198.2567 0.0014913057 0.0018423152 0.0019269838 0.00070461802 -198.2567 0 2594377 -198.2567 -198.2567 4.694193e-05 8.9225908e-05 9.4466393e-05 -4.2866513e-05 -198.2567 0 Loop time of 29.686 on 1 procs for 1923 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.256550072 -198.256696505 -198.256696505 Force two-norm initial, final = 0.252376 6.08521e-07 Force max component initial, final = 0.18894 3.847e-07 Final line search alpha, max atom move = 1 3.847e-07 Iterations, force evaluations = 1923 3845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.946 | 27.946 | 27.946 | 0.0 | 94.14 Neigh | 0.22344 | 0.22344 | 0.22344 | 0.0 | 0.75 Comm | 0.33009 | 0.33009 | 0.33009 | 0.0 | 1.11 Output | 0.00084424 | 0.00084424 | 0.00084424 | 0.0 | 0.00 Modify | 0.0039592 | 0.0039592 | 0.0039592 | 0.0 | 0.01 Other | | 1.182 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 2594377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2594377 -198.25543 -198.25543 -0.38622231 -51.543421 48.359202 2.0255522 -198.25543 0 2594400 -198.2555 -198.2555 -1.0414546 -0.83920765 -1.580436 -0.7047203 -198.2555 0 2594500 -198.25551 -198.25551 0.16050894 0.24691831 0.22832736 0.006281159 -198.25551 0 2594600 -198.25551 -198.25551 0.089352457 0.16686844 0.16388729 -0.062698358 -198.25551 0 2594700 -198.25551 -198.25551 0.068851045 0.14328201 0.14285241 -0.079581293 -198.25551 0 2594800 -198.25551 -198.25551 -0.035517607 -0.030389478 0.025929637 -0.10209298 -198.25551 0 2594900 -198.25551 -198.25551 0.16297949 0.086300767 0.26967938 0.13295832 -198.25551 0 2595000 -198.25551 -198.25551 0.0073942351 0.0073732046 0.0044359105 0.01037359 -198.25551 0 2595100 -198.25551 -198.25551 -0.0019591727 -0.023662815 0.011558393 0.0062269043 -198.25551 0 2595200 -198.25551 -198.25551 0.0023734307 0.0043555789 0.0026178071 0.00014690603 -198.25551 0 2595300 -198.25551 -198.25551 -0.0020979259 -0.0033958643 -0.0033883001 0.00049038684 -198.25551 0 2595400 -198.25551 -198.25551 -0.0010855195 -0.0017834955 -0.0024570924 0.00098402948 -198.25551 0 2595500 -198.25551 -198.25551 -6.9133247e-05 -7.0061075e-05 -7.0412448e-05 -6.6926218e-05 -198.25551 0 2595544 -198.25551 -198.25551 -2.6724022e-06 -5.7862743e-06 -2.4530029e-06 2.2207071e-07 -198.25551 0 Loop time of 17.9233 on 1 procs for 1167 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.255433415 -198.255505809 -198.255505809 Force two-norm initial, final = 0.288091 2.80773e-08 Force max component initial, final = 0.209969 2.35787e-08 Final line search alpha, max atom move = 1 2.35787e-08 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.038 | 17.038 | 17.038 | 0.0 | 95.06 Neigh | 0.0055671 | 0.0055671 | 0.0055671 | 0.0 | 0.03 Comm | 0.24606 | 0.24606 | 0.24606 | 0.0 | 1.37 Output | 0.00053716 | 0.00053716 | 0.00053716 | 0.0 | 0.00 Modify | 0.00247 | 0.00247 | 0.00247 | 0.0 | 0.01 Other | | 0.6304 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 4 Dangerous builds = 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 : 2595544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2595544 -198.24211 -198.24211 3.5566636 -61.605176 49.264339 23.010827 -198.24211 0 2595600 -198.24228 -198.24228 -0.40126549 -1.7516341 2.6979559 -2.1501183 -198.24228 0 2595700 -198.24228 -198.24228 0.821152 1.567544 0.2664297 0.62948234 -198.24228 0 2595800 -198.24229 -198.24229 0.14915377 -0.026363861 0.23895512 0.23487004 -198.24229 0 2595900 -198.24229 -198.24229 0.002463957 0.013933718 -0.0051324346 -0.0014094121 -198.24229 0 2596000 -198.24229 -198.24229 0.089631744 0.063382399 0.017681308 0.18783152 -198.24229 0 2596100 -198.24229 -198.24229 -0.0087184232 0.007576601 0.0012364593 -0.03496833 -198.24229 0 2596200 -198.24229 -198.24229 -0.010843595 0.0046235464 0.0039826668 -0.041136999 -198.24229 0 2596300 -198.24229 -198.24229 -0.0027085385 0.0050898708 0.0046765987 -0.017892085 -198.24229 0 2596400 -198.24229 -198.24229 -0.0094008888 0.0027157674 0.0014884508 -0.032406885 -198.24229 0 2596500 -198.24229 -198.24229 -0.0082648541 0.0014406132 0.00053478423 -0.02676996 -198.24229 0 2596600 -198.24229 -198.24229 0.0020869578 0.0031033083 0.0030064561 0.00015110889 -198.24229 0 2596700 -198.24229 -198.24229 0.0045554765 -0.00071734637 -0.00020804594 0.014591822 -198.24229 0 2596800 -198.24229 -198.24229 0.0046691376 -0.00075091848 -0.00022728547 0.014985617 -198.24229 0 2596900 -198.24229 -198.24229 -0.019117951 -0.013030238 -0.016735392 -0.027588224 -198.24229 0 2596993 -198.24229 -198.24229 -0.0030979106 -0.0070713254 -0.0015496914 -0.00067271495 -198.24229 0 Loop time of 22.3962 on 1 procs for 1449 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.242111474 -198.242285524 -198.242285524 Force two-norm initial, final = 0.3353 3.04255e-05 Force max component initial, final = 0.250956 2.88178e-05 Final line search alpha, max atom move = 1 2.88178e-05 Iterations, force evaluations = 1449 2897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.991 | 20.991 | 20.991 | 0.0 | 93.73 Neigh | 0.14025 | 0.14025 | 0.14025 | 0.0 | 0.63 Comm | 0.34437 | 0.34437 | 0.34437 | 0.0 | 1.54 Output | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.00 Modify | 0.011161 | 0.011161 | 0.011161 | 0.0 | 0.05 Other | | 0.9084 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 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 : 2596993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2596993 -198.22036 -198.22036 6.259028 -66.428387 48.078269 37.127202 -198.22036 0 2597000 -198.22059 -198.22059 -4.2166005 -3.3404568 -9.1929728 -0.1163719 -198.22059 0 2597100 -198.22067 -198.22067 -0.039351415 -0.30987084 -0.63187514 0.82369173 -198.22067 0 2597200 -198.22068 -198.22068 -0.53761515 -0.085792065 -0.57142303 -0.95563034 -198.22068 0 2597300 -198.22068 -198.22068 0.020696039 0.025516338 -0.015028944 0.051600722 -198.22068 0 2597400 -198.22068 -198.22068 0.02669595 0.042495026 0.030198842 0.0073939815 -198.22068 0 2597500 -198.22068 -198.22068 0.024371093 0.065471459 0.016300279 -0.0086584574 -198.22068 0 2597600 -198.22068 -198.22068 -0.019603992 -0.0063731884 -0.025341284 -0.027097504 -198.22068 0 2597700 -198.22068 -198.22068 0.00033080677 -0.0024859655 0.014100632 -0.010622246 -198.22068 0 2597800 -198.22068 -198.22068 0.026656854 0.029736084 0.040890415 0.0093440638 -198.22068 0 2597892 -198.22068 -198.22068 -5.245293e-05 0.00088521569 -5.0495794e-05 -0.00099207868 -198.22068 0 Loop time of 14.4597 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.220356602 -198.220684022 -198.220684022 Force two-norm initial, final = 0.368077 6.91951e-06 Force max component initial, final = 0.270612 4.04111e-06 Final line search alpha, max atom move = 1 4.04111e-06 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.995 | 12.995 | 12.995 | 0.0 | 89.87 Neigh | 0.54323 | 0.54323 | 0.54323 | 0.0 | 3.76 Comm | 0.27746 | 0.27746 | 0.27746 | 0.0 | 1.92 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0018673 | 0.0018673 | 0.0018673 | 0.0 | 0.01 Other | | 0.642 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 158 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2597892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2597892 -198.19387 -198.19387 8.9106189 -65.109869 44.125727 47.715998 -198.19387 0 2597900 -198.19417 -198.19417 0.81944621 -2.0792307 0.9597817 3.5777877 -198.19417 0 2598000 -198.1943 -198.1943 1.4873483 0.51243716 0.34795802 3.6016499 -198.1943 0 2598100 -198.19431 -198.19431 0.058080033 0.0057427527 -0.0099847171 0.17848206 -198.19431 0 2598200 -198.19431 -198.19431 0.0073490617 0.00070177075 0.01340507 0.007940344 -198.19431 0 2598300 -198.19431 -198.19431 0.00098241888 -0.0034561308 0.0038594098 0.0025439776 -198.19431 0 2598400 -198.19431 -198.19431 0.011078952 0.015858714 0.0065828763 0.010795266 -198.19431 0 2598500 -198.19431 -198.19431 0.00050760532 0.0015312257 0.0011346973 -0.001143107 -198.19431 0 2598522 -198.19431 -198.19431 0.00039968053 0.00067133109 0.00099347828 -0.00046576778 -198.19431 0 Loop time of 10.2262 on 1 procs for 630 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.193868432 -198.194307338 -198.194307338 Force two-norm initial, final = 0.376786 1.28038e-05 Force max component initial, final = 0.265255 4.0466e-06 Final line search alpha, max atom move = 1 4.0466e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1028 | 9.1028 | 9.1028 | 0.0 | 89.01 Neigh | 0.4556 | 0.4556 | 0.4556 | 0.0 | 4.46 Comm | 0.16853 | 0.16853 | 0.16853 | 0.0 | 1.65 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0012984 | 0.0012984 | 0.0012984 | 0.0 | 0.01 Other | | 0.4977 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2598522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2598522 -198.16634 -198.16634 10.590094 -59.41802 39.768501 51.419801 -198.16634 0 2598600 -198.16679 -198.16679 0.51916861 0.47126606 0.20665512 0.87958465 -198.16679 0 2598700 -198.1668 -198.1668 -0.26407792 -0.11873734 -0.19752946 -0.47596697 -198.1668 0 2598800 -198.1668 -198.1668 -0.083648319 -0.055730209 -0.047499096 -0.14771565 -198.1668 0 2598900 -198.1668 -198.1668 -0.0055553273 0.1259573 -0.1681109 0.025487622 -198.1668 0 2599000 -198.1668 -198.1668 0.020658767 0.0010495158 0.059502495 0.0014242886 -198.1668 0 2599100 -198.1668 -198.1668 0.0015448547 -0.00025829981 0.0040257541 0.0008671098 -198.1668 0 2599185 -198.1668 -198.1668 -0.0019814827 0.0019147839 -0.0031073287 -0.0047519033 -198.1668 0 Loop time of 10.7284 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 = -198.166339478 -198.166801942 -198.166801942 Force two-norm initial, final = 0.361105 2.84915e-05 Force max component initial, final = 0.242085 1.93585e-05 Final line search alpha, max atom move = 1 1.93585e-05 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6983 | 9.6983 | 9.6983 | 0.0 | 90.40 Neigh | 0.53993 | 0.53993 | 0.53993 | 0.0 | 5.03 Comm | 0.16752 | 0.16752 | 0.16752 | 0.0 | 1.56 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0013869 | 0.0013869 | 0.0013869 | 0.0 | 0.01 Other | | 0.321 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 128 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 : 2599185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2599185 -198.19447 -198.19447 -8.2951089 1.909318 21.559166 -48.35381 -198.19447 0 2599200 -198.19478 -198.19478 -3.2367846 -16.605775 2.485018 4.4104031 -198.19478 0 2599300 -198.19487 -198.19487 0.0038913508 -0.87782176 -1.1956353 2.0851311 -198.19487 0 2599400 -198.19487 -198.19487 0.10373345 0.13915616 0.11048913 0.06155506 -198.19487 0 2599500 -198.19487 -198.19487 -0.076080057 0.033292611 -0.0083047526 -0.25322803 -198.19487 0 2599600 -198.19487 -198.19487 -0.011107771 -0.13478186 -0.039553879 0.14101243 -198.19487 0 2599700 -198.19487 -198.19487 -0.0049303547 -0.0066361138 -0.027969986 0.019815036 -198.19487 0 2599723 -198.19487 -198.19487 0.0041732239 0.0034312657 0.0047296261 0.0043587798 -198.19487 0 Loop time of 8.80181 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.194468717 -198.194874553 -198.194874553 Force two-norm initial, final = 0.219518 3.29622e-05 Force max component initial, final = 0.197025 1.9267e-05 Final line search alpha, max atom move = 1 1.9267e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8723 | 7.8723 | 7.8723 | 0.0 | 89.44 Neigh | 0.387 | 0.387 | 0.387 | 0.0 | 4.40 Comm | 0.15293 | 0.15293 | 0.15293 | 0.0 | 1.74 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.01 Other | | 0.3882 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 113 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2599723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2599723 -198.17056 -198.17056 8.3805935 -51.281758 34.840335 41.583204 -198.17056 0 2599800 -198.17089 -198.17089 0.70822957 -0.025776916 0.66761288 1.4828527 -198.17089 0 2599900 -198.1709 -198.1709 0.042279514 -0.41010776 -0.17788209 0.71482839 -198.1709 0 2600000 -198.1709 -198.1709 0.072086916 0.097974841 0.089527145 0.028758762 -198.1709 0 2600100 -198.1709 -198.1709 -0.072138808 -0.047874456 -0.07700011 -0.091541859 -198.1709 0 2600200 -198.1709 -198.1709 -0.011389317 -0.0041517569 0.014038488 -0.044054683 -198.1709 0 2600300 -198.1709 -198.1709 0.004879187 0.014271084 -0.03643741 0.036803887 -198.1709 0 2600400 -198.1709 -198.1709 0.0009062378 -0.0062709581 0.03751921 -0.028529539 -198.1709 0 2600500 -198.1709 -198.1709 -6.0864824e-05 -0.00040221625 -0.00017710446 0.00039672624 -198.1709 0 2600600 -198.1709 -198.1709 -0.0001270337 -0.00090588673 -0.00041499888 0.0009397845 -198.1709 0 2600700 -198.1709 -198.1709 -2.0331457e-06 -5.0286627e-06 -3.292493e-06 2.2217187e-06 -198.1709 0 2600800 -198.1709 -198.1709 -3.3050869e-09 -1.0047397e-07 2.5735022e-07 -1.6679151e-07 -198.1709 0 2600832 -198.1709 -198.1709 5.7583649e-09 -2.3675263e-09 1.6015409e-08 3.6272116e-09 -198.1709 0 Loop time of 17.6508 on 1 procs for 1109 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.170564553 -198.170901234 -198.170901234 Force two-norm initial, final = 0.306185 4.19915e-10 Force max component initial, final = 0.208938 1.16969e-10 Final line search alpha, max atom move = 1 1.16969e-10 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.118 | 16.118 | 16.118 | 0.0 | 91.32 Neigh | 0.50698 | 0.50698 | 0.50698 | 0.0 | 2.87 Comm | 0.34008 | 0.34008 | 0.34008 | 0.0 | 1.93 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.014518 | 0.014518 | 0.014518 | 0.0 | 0.08 Other | | 0.6709 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 140 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 : 2600832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2600832 -198.15064 -198.15064 6.3432905 -41.530013 25.167716 35.392168 -198.15064 0 2600900 -198.15086 -198.15086 -0.41698989 -1.261856 -1.1054612 1.1163476 -198.15086 0 2601000 -198.15087 -198.15087 0.24988212 -0.28223654 0.24360728 0.78827563 -198.15087 0 2601100 -198.15087 -198.15087 0.15000716 0.1936959 0.078526311 0.17779926 -198.15087 0 2601200 -198.15087 -198.15087 -0.025697339 -0.026169409 -0.020614508 -0.030308102 -198.15087 0 2601300 -198.15087 -198.15087 -0.001291345 -0.0014269354 0.0044825447 -0.0069296442 -198.15087 0 2601400 -198.15087 -198.15087 0.007208466 0.0048132642 0.0078920906 0.0089200432 -198.15087 0 2601500 -198.15087 -198.15087 -0.0010506419 -0.0028671471 0.0087838383 -0.009068617 -198.15087 0 2601600 -198.15087 -198.15087 -0.00014265498 -0.001628409 0.00081150269 0.00038894132 -198.15087 0 2601700 -198.15087 -198.15087 -1.1995403e-06 -1.1800821e-05 1.4164213e-05 -5.9620129e-06 -198.15087 0 2601800 -198.15087 -198.15087 -3.7224971e-10 7.4257536e-09 -1.7585076e-08 9.0425729e-09 -198.15087 0 2601896 -198.15087 -198.15087 -2.7973627e-09 -3.17198e-09 -4.0148233e-10 -4.8186257e-09 -198.15087 0 Loop time of 16.7638 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.15063983 -198.150868606 -198.150868606 Force two-norm initial, final = 0.246591 2.36499e-11 Force max component initial, final = 0.169219 1.96325e-11 Final line search alpha, max atom move = 1 1.96325e-11 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.275 | 15.275 | 15.275 | 0.0 | 91.12 Neigh | 0.39696 | 0.39696 | 0.39696 | 0.0 | 2.37 Comm | 0.30848 | 0.30848 | 0.30848 | 0.0 | 1.84 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.018482 | 0.018482 | 0.018482 | 0.0 | 0.11 Other | | 0.7642 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 2601896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2601896 -198.13656 -198.13656 4.173649 -28.940283 17.066032 24.395198 -198.13656 0 2601900 -198.13659 -198.13659 -9.0147208 -27.071117 6.1928218 -6.1658672 -198.13659 0 2602000 -198.13667 -198.13667 -0.67506947 -0.14178726 -0.33323636 -1.5501848 -198.13667 0 2602100 -198.13667 -198.13667 0.15112865 -0.057045799 -0.26115063 0.77158239 -198.13667 0 2602200 -198.13668 -198.13668 0.081595072 -0.047903324 0.028720658 0.26396788 -198.13668 0 2602300 -198.13668 -198.13668 -0.016605814 0.016965875 -0.017252209 -0.049531107 -198.13668 0 2602400 -198.13668 -198.13668 0.00052940684 -0.00092537597 -0.0054427816 0.007956378 -198.13668 0 2602500 -198.13668 -198.13668 0.0074749384 -0.00093782861 0.010292168 0.013070476 -198.13668 0 2602600 -198.13668 -198.13668 -0.0023797886 0.019106976 -0.0085674662 -0.017678876 -198.13668 0 2602700 -198.13668 -198.13668 0.0030705016 0.0031701277 0.0034731993 0.0025681779 -198.13668 0 2602800 -198.13668 -198.13668 1.9645555e-06 -3.0922617e-07 4.2211276e-06 1.9817651e-06 -198.13668 0 2602890 -198.13668 -198.13668 1.2468857e-07 2.0027874e-07 1.8748931e-08 1.5503804e-07 -198.13668 0 Loop time of 15.5002 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.136559709 -198.136675133 -198.136675133 Force two-norm initial, final = 0.170454 1.10525e-09 Force max component initial, final = 0.117927 8.16263e-10 Final line search alpha, max atom move = 1 8.16263e-10 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.427 | 14.427 | 14.427 | 0.0 | 93.08 Neigh | 0.32565 | 0.32565 | 0.32565 | 0.0 | 2.10 Comm | 0.2182 | 0.2182 | 0.2182 | 0.0 | 1.41 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.0020931 | 0.0020931 | 0.0020931 | 0.0 | 0.01 Other | | 0.5268 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 68 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2602890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2602890 -198.1295 -198.1295 1.3513051 -14.339698 7.9945261 10.399087 -198.1295 0 2602900 -198.12952 -198.12952 -1.3026314 1.4416241 -1.9919398 -3.3575785 -198.12952 0 2603000 -198.12953 -198.12953 -0.048485507 0.020867171 0.068695032 -0.23501872 -198.12953 0 2603100 -198.12953 -198.12953 0.0060674751 0.018733896 0.062517311 -0.063048782 -198.12953 0 2603200 -198.12953 -198.12953 0.00091750338 0.0036691903 0.00013812653 -0.0010548067 -198.12953 0 2603300 -198.12953 -198.12953 -0.0015247508 6.4063543e-05 -0.0036055259 -0.0010327899 -198.12953 0 2603368 -198.12953 -198.12953 -2.5752374e-05 -0.00020390937 0.00022135168 -9.469943e-05 -198.12953 0 Loop time of 7.43153 on 1 procs for 478 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.129502407 -198.129529888 -198.129529888 Force two-norm initial, final = 0.0799108 1.35723e-06 Force max component initial, final = 0.0584345 9.01981e-07 Final line search alpha, max atom move = 1 9.01981e-07 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.967 | 6.967 | 6.967 | 0.0 | 93.75 Neigh | 0.13399 | 0.13399 | 0.13399 | 0.0 | 1.80 Comm | 0.082151 | 0.082151 | 0.082151 | 0.0 | 1.11 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.01 Other | | 0.2472 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 22 Dangerous builds = 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 : 2603368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2603368 -198.13017 -198.13017 -0.26057698 1.0391107 -1.0366617 -0.78417996 -198.13017 0 2603400 -198.13017 -198.13017 0.088950353 0.22176499 0.091536576 -0.046450504 -198.13017 0 2603500 -198.13017 -198.13017 -0.016416142 -0.020309512 -0.019446533 -0.0094923816 -198.13017 0 2603600 -198.13017 -198.13017 0.008552943 0.016733913 -0.0076203668 0.016545283 -198.13017 0 2603700 -198.13017 -198.13017 0.0017409251 -0.0041436887 0.022838168 -0.013471704 -198.13017 0 2603800 -198.13017 -198.13017 -0.00013678333 0.00039716811 -0.0010872319 0.00027971379 -198.13017 0 2603836 -198.13017 -198.13017 -0.001567117 0.0018174771 -0.0012258417 -0.0052929865 -198.13017 0 Loop time of 7.18229 on 1 procs for 468 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.130169675 -198.130172178 -198.130172178 Force two-norm initial, final = 0.00750368 2.34238e-05 Force max component initial, final = 0.00423445 2.15693e-05 Final line search alpha, max atom move = 1 2.15693e-05 Iterations, force evaluations = 468 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8418 | 6.8418 | 6.8418 | 0.0 | 95.26 Neigh | 0.019201 | 0.019201 | 0.019201 | 0.0 | 0.27 Comm | 0.099885 | 0.099885 | 0.099885 | 0.0 | 1.39 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.00 Modify | 0.0010021 | 0.0010021 | 0.0010021 | 0.0 | 0.01 Other | | 0.2202 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 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 : 2603836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2603836 -198.13857 -198.13857 -1.8816884 16.009651 -9.775504 -11.879212 -198.13857 0 2603900 -198.1386 -198.1386 0.12455086 0.071953219 0.044652899 0.25704645 -198.1386 0 2604000 -198.1386 -198.1386 0.085328131 0.07052303 0.31582699 -0.13036562 -198.1386 0 2604100 -198.1386 -198.1386 -0.015064824 -0.029514142 -0.026657008 0.010976678 -198.1386 0 2604186 -198.1386 -198.1386 0.00020599453 0.0013948967 0.00056368822 -0.0013406013 -198.1386 0 Loop time of 5.4834 on 1 procs for 350 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.138569057 -198.138603722 -198.138603722 Force two-norm initial, final = 0.0912542 9.28023e-06 Force max component initial, final = 0.0652403 5.68371e-06 Final line search alpha, max atom move = 1 5.68371e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1067 | 5.1067 | 5.1067 | 0.0 | 93.13 Neigh | 0.080017 | 0.080017 | 0.080017 | 0.0 | 1.46 Comm | 0.06864 | 0.06864 | 0.06864 | 0.0 | 1.25 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.01 Other | | 0.2272 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 2604186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2604186 -198.15388 -198.15388 -5.662681 29.195889 -18.774913 -27.409019 -198.15388 0 2604200 -198.15398 -198.15398 0.5305069 -0.4928245 -0.067568012 2.1519132 -198.15398 0 2604300 -198.15401 -198.15401 -0.3001375 -0.66119822 -0.2995105 0.060296213 -198.15401 0 2604400 -198.15401 -198.15401 -0.023326278 0.013152786 0.0049824446 -0.088114066 -198.15401 0 2604500 -198.15401 -198.15401 -0.013378765 -0.17837008 0.029603381 0.1086304 -198.15401 0 2604600 -198.15401 -198.15401 -0.06825255 -0.065634664 -0.055081757 -0.084041229 -198.15401 0 2604700 -198.15401 -198.15401 0.0067008082 0.014503486 0.047800443 -0.042201504 -198.15401 0 2604800 -198.15401 -198.15401 -0.0010577263 0.0024570145 -0.00065764465 -0.0049725487 -198.15401 0 2604900 -198.15401 -198.15401 0.00025771155 -3.4630249e-05 0.00058084168 0.0002269232 -198.15401 0 2605000 -198.15401 -198.15401 -9.6232103e-08 1.905987e-07 -3.772784e-07 -1.020166e-07 -198.15401 0 2605100 -198.15401 -198.15401 -5.601397e-10 8.7160448e-08 -1.0408397e-07 1.5243104e-08 -198.15401 0 2605136 -198.15401 -198.15401 8.8914846e-08 4.7405226e-09 2.3294822e-07 2.9055798e-08 -198.15401 0 Loop time of 14.9764 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.153879321 -198.154010464 -198.154010464 Force two-norm initial, final = 0.181544 9.79325e-10 Force max component initial, final = 0.118973 9.49309e-10 Final line search alpha, max atom move = 1 9.49309e-10 Iterations, force evaluations = 950 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.888 | 13.888 | 13.888 | 0.0 | 92.73 Neigh | 0.31637 | 0.31637 | 0.31637 | 0.0 | 2.11 Comm | 0.20158 | 0.20158 | 0.20158 | 0.0 | 1.35 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.002013 | 0.002013 | 0.002013 | 0.0 | 0.01 Other | | 0.5682 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 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 : 2605136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2605136 -198.17487 -198.17487 -6.4806103 41.794262 -26.894871 -34.341221 -198.17487 0 2605200 -198.17509 -198.17509 0.86648859 -0.1843089 -2.7909328 5.5747075 -198.17509 0 2605300 -198.1751 -198.1751 -0.02569661 -0.26138618 -0.093716298 0.27801265 -198.1751 0 2605400 -198.1751 -198.1751 -0.07853033 -0.18661018 0.11651232 -0.16549313 -198.1751 0 2605500 -198.1751 -198.1751 -0.0042098264 0.012813187 -0.00069260946 -0.024750057 -198.1751 0 2605600 -198.1751 -198.1751 0.058450441 0.11129114 0.032685013 0.031375172 -198.1751 0 2605700 -198.1751 -198.1751 0.010796357 0.049426928 0.018459525 -0.035497383 -198.1751 0 2605800 -198.1751 -198.1751 0.025843577 0.025036996 0.01473735 0.037756385 -198.1751 0 2605900 -198.1751 -198.1751 0.0020904097 0.0029398192 0.00082282415 0.0025085856 -198.1751 0 2605946 -198.1751 -198.1751 -2.3984148e-08 8.2903667e-07 -2.1341543e-07 -6.8757368e-07 -198.1751 0 Loop time of 12.7366 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.174866653 -198.175103632 -198.175103632 Force two-norm initial, final = 0.247924 1.73731e-08 Force max component initial, final = 0.170302 3.67283e-09 Final line search alpha, max atom move = 0.5 1.83642e-09 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.605 | 11.605 | 11.605 | 0.0 | 91.11 Neigh | 0.34228 | 0.34228 | 0.34228 | 0.0 | 2.69 Comm | 0.21 | 0.21 | 0.21 | 0.0 | 1.65 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0016696 | 0.0016696 | 0.0016696 | 0.0 | 0.01 Other | | 0.5776 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 2605946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2605946 -198.19954 -198.19954 -8.8922392 51.37943 -35.058048 -42.998099 -198.19954 0 2606000 -198.19986 -198.19986 -1.3056486 -2.3155238 -1.7345022 0.13308012 -198.19986 0 2606100 -198.19988 -198.19988 -2.4050179 -0.31480061 -6.3490894 -0.55116381 -198.19988 0 2606200 -198.19988 -198.19988 0.0048516636 0.019262403 0.035875021 -0.040582432 -198.19988 0 2606300 -198.19988 -198.19988 0.041402869 -0.055950816 0.047058795 0.13310063 -198.19988 0 2606400 -198.19988 -198.19988 0.0051162432 0.023439012 0.0088159929 -0.016906275 -198.19988 0 2606500 -198.19988 -198.19988 -0.0048999085 -0.019963745 -0.0074155819 0.012679601 -198.19988 0 2606600 -198.19988 -198.19988 0.0074873957 0.025441671 0.010315951 -0.013295434 -198.19988 0 2606700 -198.19988 -198.19988 0.0064730947 0.032693118 -0.025262749 0.011988915 -198.19988 0 2606756 -198.19988 -198.19988 0.0069083171 0.0077512592 0.0012210886 0.011752603 -198.19988 0 Loop time of 13.0892 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.199536676 -198.199882919 -198.199882919 Force two-norm initial, final = 0.310048 7.676e-05 Force max component initial, final = 0.209346 4.78904e-05 Final line search alpha, max atom move = 1 4.78904e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.78 | 11.78 | 11.78 | 0.0 | 90.00 Neigh | 0.56993 | 0.56993 | 0.56993 | 0.0 | 4.35 Comm | 0.15919 | 0.15919 | 0.15919 | 0.0 | 1.22 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.001687 | 0.001687 | 0.001687 | 0.0 | 0.01 Other | | 0.5779 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 2606756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2606756 -198.22524 -198.22524 -9.369302 60.15115 -42.372416 -45.88664 -198.22524 0 2606800 -198.22561 -198.22561 1.2840931 -3.8389925 6.0844969 1.606775 -198.22561 0 2606900 -198.22564 -198.22564 -1.6014447 0.39584604 -1.3846335 -3.8155468 -198.22564 0 2607000 -198.22565 -198.22565 0.070705383 -0.11016712 0.040255522 0.28202775 -198.22565 0 2607100 -198.22565 -198.22565 -0.040081139 -0.014841078 -0.023521382 -0.081880955 -198.22565 0 2607200 -198.22565 -198.22565 -0.040235255 -0.071352772 -0.075752382 0.02639939 -198.22565 0 2607300 -198.22565 -198.22565 0.01537928 0.0024614617 0.040461922 0.0032144564 -198.22565 0 2607400 -198.22565 -198.22565 -0.0053617917 0.00062705064 0.007108743 -0.023821169 -198.22565 0 2607500 -198.22565 -198.22565 -0.0001227682 -0.00013426265 -0.00011657482 -0.00011746712 -198.22565 0 2607600 -198.22565 -198.22565 -4.7881376e-08 1.3265585e-07 -1.8095838e-07 -9.5341602e-08 -198.22565 0 2607700 -198.22565 -198.22565 1.1117569e-09 2.7388946e-09 2.4113803e-09 -1.8150043e-09 -198.22565 0 2607778 -198.22565 -198.22565 5.951746e-09 2.7653312e-08 -2.5947855e-08 1.6149781e-08 -198.22565 0 Loop time of 16.4669 on 1 procs for 1022 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.22524319 -198.225646447 -198.225646447 Force two-norm initial, final = 0.355146 1.70283e-10 Force max component initial, final = 0.245067 1.12615e-10 Final line search alpha, max atom move = 1 1.12615e-10 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.895 | 14.895 | 14.895 | 0.0 | 90.46 Neigh | 0.67469 | 0.67469 | 0.67469 | 0.0 | 4.10 Comm | 0.25471 | 0.25471 | 0.25471 | 0.0 | 1.55 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.002104 | 0.002104 | 0.002104 | 0.0 | 0.01 Other | | 0.6397 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 170 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2607778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2607778 -198.2488 -198.2488 -6.0558122 65.900773 -46.172601 -37.895609 -198.2488 0 2607800 -198.24911 -198.24911 -3.7558645 -2.5798076 -4.3068408 -4.3809452 -198.24911 0 2607900 -198.24914 -198.24914 1.4461915 2.6324723 2.2525277 -0.54642533 -198.24914 0 2608000 -198.24915 -198.24915 1.0893022 0.44522616 0.85834376 1.9643366 -198.24915 0 2608100 -198.24916 -198.24916 -0.10551323 -0.028367471 0.030827304 -0.31899951 -198.24916 0 2608200 -198.24916 -198.24916 -0.023965229 0.020873818 -0.0048619594 -0.087907546 -198.24916 0 2608300 -198.24916 -198.24916 -0.065255738 -0.06823069 -0.045285611 -0.082250912 -198.24916 0 2608400 -198.24916 -198.24916 0.0061442874 0.012743252 0.0089439997 -0.0032543895 -198.24916 0 2608500 -198.24916 -198.24916 -0.012001772 -0.013022518 -0.015606958 -0.0073758398 -198.24916 0 2608600 -198.24916 -198.24916 1.6320369e-05 1.5675441e-05 2.1091746e-05 1.2193919e-05 -198.24916 0 2608700 -198.24916 -198.24916 -5.5457073e-07 -7.9294251e-07 -4.8117537e-07 -3.8959432e-07 -198.24916 0 2608800 -198.24916 -198.24916 -6.0836142e-08 -9.6435273e-08 -2.610191e-08 -5.9971242e-08 -198.24916 0 2608881 -198.24916 -198.24916 -1.818532e-08 -2.6997008e-08 -5.4834513e-09 -2.2075501e-08 -198.24916 0 Loop time of 18.1207 on 1 procs for 1103 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.248799721 -198.249158078 -198.249158078 Force two-norm initial, final = 0.363829 1.47449e-10 Force max component initial, final = 0.268469 1.0993e-10 Final line search alpha, max atom move = 1 1.0993e-10 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.194 | 16.194 | 16.194 | 0.0 | 89.37 Neigh | 0.95137 | 0.95137 | 0.95137 | 0.0 | 5.25 Comm | 0.30516 | 0.30516 | 0.30516 | 0.0 | 1.68 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.014555 | 0.014555 | 0.014555 | 0.0 | 0.08 Other | | 0.655 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 249 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2608881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2608881 -198.26647 -198.26647 -5.6054135 63.363278 -51.278036 -28.901482 -198.26647 0 2608900 -198.26667 -198.26667 0.5346424 8.7537902 -2.2928812 -4.8569818 -198.26667 0 2609000 -198.2667 -198.2667 0.37218601 1.7433104 0.27676078 -0.90351311 -198.2667 0 2609100 -198.26671 -198.26671 -0.8612254 -1.5828847 -0.91112919 -0.089662312 -198.26671 0 2609200 -198.26671 -198.26671 -0.30277993 -0.50620524 -0.55879042 0.15665587 -198.26671 0 2609300 -198.26671 -198.26671 0.062923915 0.27722854 0.21086057 -0.29931736 -198.26671 0 2609400 -198.26671 -198.26671 0.068858683 0.036406215 0.11710642 0.053063411 -198.26671 0 2609500 -198.26671 -198.26671 -0.048588951 -0.063982057 -0.055532533 -0.026252264 -198.26671 0 2609600 -198.26671 -198.26671 0.0061604042 0.023651595 0.018163416 -0.023333798 -198.26671 0 2609700 -198.26671 -198.26671 0.000265808 0.00026721023 -2.1993191e-05 0.00055220698 -198.26671 0 2609800 -198.26671 -198.26671 0.0038996554 0.0046011233 0.0053466274 0.0017512154 -198.26671 0 2609900 -198.26671 -198.26671 0.00023128618 0.00038679817 0.00013727575 0.00016978461 -198.26671 0 2610000 -198.26671 -198.26671 -0.00013628383 -0.00011026064 0.0001176342 -0.00041622504 -198.26671 0 2610100 -198.26671 -198.26671 7.5759184e-06 -1.5414806e-05 2.6882276e-05 1.1260285e-05 -198.26671 0 2610200 -198.26671 -198.26671 -9.9337102e-06 -2.0877933e-05 -3.739662e-07 -8.5492313e-06 -198.26671 0 2610245 -198.26671 -198.26671 -2.9820747e-06 -7.6182789e-06 2.8820659e-06 -4.2100111e-06 -198.26671 0 Loop time of 21.3429 on 1 procs for 1364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.266465034 -198.26670744 -198.26670744 Force two-norm initial, final = 0.353189 4.62384e-08 Force max component initial, final = 0.258114 3.10197e-08 Final line search alpha, max atom move = 1 3.10197e-08 Iterations, force evaluations = 1364 2727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.748 | 19.748 | 19.748 | 0.0 | 92.53 Neigh | 0.35986 | 0.35986 | 0.35986 | 0.0 | 1.69 Comm | 0.30099 | 0.30099 | 0.30099 | 0.0 | 1.41 Output | 0.0088353 | 0.0088353 | 0.0088353 | 0.0 | 0.04 Modify | 0.0028839 | 0.0028839 | 0.0028839 | 0.0 | 0.01 Other | | 0.9227 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2610245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2610245 -198.27447 -198.27447 -3.7322798 58.373311 -53.23139 -16.338761 -198.27447 0 2610300 -198.27458 -198.27458 -0.66685337 -0.88397325 -1.1992662 0.082679288 -198.27458 0 2610400 -198.27459 -198.27459 -0.25423627 -0.018601574 -0.096529443 -0.6475778 -198.27459 0 2610500 -198.27459 -198.27459 -0.2169944 -0.077840066 -0.059155076 -0.51398807 -198.27459 0 2610600 -198.27459 -198.27459 0.13163298 -0.83373308 0.61812135 0.61051067 -198.27459 0 2610700 -198.27459 -198.27459 -0.017552519 -0.019372139 0.030831255 -0.064116673 -198.27459 0 2610800 -198.27459 -198.27459 0.023966233 0.020870973 0.020409727 0.030617998 -198.27459 0 2610900 -198.27459 -198.27459 0.0091019568 0.0090990611 0.0073626806 0.010844129 -198.27459 0 2611000 -198.27459 -198.27459 0.0012739271 0.003775674 0.0076024609 -0.0075563537 -198.27459 0 2611100 -198.27459 -198.27459 1.8866083e-05 -0.00035793211 0.00053424775 -0.00011971739 -198.27459 0 2611200 -198.27459 -198.27459 0.00045420899 -0.0033160856 0.0053856515 -0.00070693892 -198.27459 0 2611300 -198.27459 -198.27459 0.00050163998 -0.0032334258 0.0052480718 -0.00050972609 -198.27459 0 2611400 -198.27459 -198.27459 -0.00011552842 -0.00017504298 -0.00017958867 8.0463736e-06 -198.27459 0 2611500 -198.27459 -198.27459 1.0122523e-05 8.2759591e-07 2.7246571e-05 2.2934023e-06 -198.27459 0 2611591 -198.27459 -198.27459 -2.3024249e-07 -3.709154e-07 5.0958692e-08 -3.7077077e-07 -198.27459 0 Loop time of 20.7541 on 1 procs for 1346 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.27446585 -198.274587938 -198.274587938 Force two-norm initial, final = 0.328836 2.37177e-09 Force max component initial, final = 0.237776 1.51034e-09 Final line search alpha, max atom move = 1 1.51034e-09 Iterations, force evaluations = 1346 2690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.443 | 19.443 | 19.443 | 0.0 | 93.68 Neigh | 0.14272 | 0.14272 | 0.14272 | 0.0 | 0.69 Comm | 0.356 | 0.356 | 0.356 | 0.0 | 1.72 Output | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.00 Modify | 0.002857 | 0.002857 | 0.002857 | 0.0 | 0.01 Other | | 0.8086 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2611591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2611591 -198.26939 -198.26939 2.8046268 51.218242 -52.602109 9.7977475 -198.26939 0 2611600 -198.26947 -198.26947 0.3825477 0.80580952 0.56889798 -0.22706441 -198.26947 0 2611700 -198.26948 -198.26948 0.30668542 0.10643987 0.064570194 0.74904619 -198.26948 0 2611800 -198.26948 -198.26948 0.18021509 0.054337233 0.071936896 0.41437114 -198.26948 0 2611900 -198.26948 -198.26948 0.16586729 0.092480905 0.087393144 0.31772784 -198.26948 0 2612000 -198.26948 -198.26948 -0.0022981002 0.013938426 0.014573025 -0.035405751 -198.26948 0 2612100 -198.26948 -198.26948 0.051434525 0.066032209 0.064033603 0.024237762 -198.26948 0 2612117 -198.26948 -198.26948 0.00061545594 0.0035896486 0.002487942 -0.0042312228 -198.26948 0 Loop time of 8.18317 on 1 procs for 526 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.269386924 -198.269475923 -198.269475923 Force two-norm initial, final = 0.301843 3.57881e-05 Force max component initial, final = 0.214262 1.72346e-05 Final line search alpha, max atom move = 1 1.72346e-05 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7023 | 7.7023 | 7.7023 | 0.0 | 94.12 Neigh | 0.082746 | 0.082746 | 0.082746 | 0.0 | 1.01 Comm | 0.10978 | 0.10978 | 0.10978 | 0.0 | 1.34 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.00109 | 0.00109 | 0.00109 | 0.0 | 0.01 Other | | 0.287 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 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 : 2612117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2612117 -198.24905 -198.24905 6.4401837 35.14799 -51.023786 35.196347 -198.24905 0 2612200 -198.24931 -198.24931 0.41146942 0.73450994 2.3647997 -1.8649014 -198.24931 0 2612300 -198.24932 -198.24932 0.54487282 0.91779204 0.72660867 -0.0097822563 -198.24932 0 2612400 -198.24932 -198.24932 -0.20758004 -0.44046914 -0.33213063 0.14985965 -198.24932 0 2612500 -198.24932 -198.24932 0.11807776 -0.12715512 0.74440113 -0.26301275 -198.24932 0 2612600 -198.24932 -198.24932 0.021726552 0.021393225 0.021258944 0.022527487 -198.24932 0 2612700 -198.24932 -198.24932 -0.00037946884 -0.025774231 0.038092987 -0.013457163 -198.24932 0 2612800 -198.24932 -198.24932 -0.0021669063 -0.0088959393 -0.0016264952 0.0040217157 -198.24932 0 2612900 -198.24932 -198.24932 0.00058916102 -0.00039317662 0.00090452474 0.0012561349 -198.24932 0 2613000 -198.24932 -198.24932 0.0017703887 0.0020506534 -0.00012774683 0.0033882596 -198.24932 0 2613100 -198.24932 -198.24932 -5.7694704e-07 5.0056511e-05 -6.5116052e-05 1.3328699e-05 -198.24932 0 2613200 -198.24932 -198.24932 6.650719e-07 6.4515557e-07 6.7441892e-07 6.7564122e-07 -198.24932 0 2613248 -198.24932 -198.24932 3.4567286e-08 3.1634239e-08 3.2553735e-08 3.9513883e-08 -198.24932 0 Loop time of 17.7115 on 1 procs for 1131 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.249046327 -198.249319353 -198.249319353 Force two-norm initial, final = 0.291774 2.67086e-10 Force max component initial, final = 0.207839 1.60947e-10 Final line search alpha, max atom move = 1 1.60947e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.436 | 16.436 | 16.436 | 0.0 | 92.80 Neigh | 0.31179 | 0.31179 | 0.31179 | 0.0 | 1.76 Comm | 0.24278 | 0.24278 | 0.24278 | 0.0 | 1.37 Output | 0.012768 | 0.012768 | 0.012768 | 0.0 | 0.07 Modify | 0.014607 | 0.014607 | 0.014607 | 0.0 | 0.08 Other | | 0.6931 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 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 : 2613248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2613248 -198.21268 -198.21268 13.503107 21.699406 -47.206644 66.01656 -198.21268 0 2613300 -198.21335 -198.21335 8.7645405 10.895568 6.3601979 9.0378559 -198.21335 0 2613400 -198.2134 -198.2134 -0.24558339 -0.0084453086 -0.19658267 -0.5317222 -198.2134 0 2613500 -198.2134 -198.2134 -0.16193548 -0.29146684 -0.39810442 0.20376481 -198.2134 0 2613600 -198.2134 -198.2134 0.046830274 0.037153383 0.033115318 0.070222123 -198.2134 0 2613700 -198.2134 -198.2134 0.0096217665 0.019219999 -0.019742077 0.029387377 -198.2134 0 2613800 -198.2134 -198.2134 0.0035219355 0.0072709382 0.0026765728 0.0006182956 -198.2134 0 2613900 -198.2134 -198.2134 0.00090559719 0.0015754978 -0.00034908564 0.0014903794 -198.2134 0 2614000 -198.2134 -198.2134 0.00014515949 0.00015855144 0.00014448584 0.00013244119 -198.2134 0 2614055 -198.2134 -198.2134 -1.3649683e-07 8.4258228e-07 -1.2549646e-06 2.8918353e-09 -198.2134 0 Loop time of 13.0179 on 1 procs for 807 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.21267818 -198.213404724 -198.213404724 Force two-norm initial, final = 0.346307 7.31437e-09 Force max component initial, final = 0.26895 5.11465e-09 Final line search alpha, max atom move = 1 5.11465e-09 Iterations, force evaluations = 807 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.666 | 11.666 | 11.666 | 0.0 | 89.62 Neigh | 0.64479 | 0.64479 | 0.64479 | 0.0 | 4.95 Comm | 0.21726 | 0.21726 | 0.21726 | 0.0 | 1.67 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.022086 | 0.022086 | 0.022086 | 0.0 | 0.17 Other | | 0.4671 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 154 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 : 2614055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2614055 -198.16146 -198.16146 16.505159 2.397989 -42.203171 89.320657 -198.16146 0 2614100 -198.16272 -198.16272 -0.041669435 5.210489 2.7413318 -8.0768291 -198.16272 0 2614200 -198.16279 -198.16279 -0.21005017 -0.29357828 -0.41760355 0.081031334 -198.16279 0 2614300 -198.1628 -198.1628 -0.28042858 0.10238386 -0.056245626 -0.88742398 -198.1628 0 2614400 -198.1628 -198.1628 0.17716898 0.080830887 0.14107834 0.30959772 -198.1628 0 2614500 -198.1628 -198.1628 0.13398335 0.093025394 0.10869779 0.20022687 -198.1628 0 2614600 -198.1628 -198.1628 0.14701829 0.092549866 0.09742758 0.25107744 -198.1628 0 2614700 -198.1628 -198.1628 0.21463048 0.18097195 0.10710902 0.35581045 -198.1628 0 2614800 -198.1628 -198.1628 0.0030947585 0.010737563 0.005788201 -0.0072414885 -198.1628 0 2614900 -198.1628 -198.1628 0.0010324938 -9.7585756e-05 -0.00037429372 0.0035693608 -198.1628 0 2615000 -198.1628 -198.1628 -0.0047510502 0.0018203078 -0.0043121382 -0.01176132 -198.1628 0 2615100 -198.1628 -198.1628 2.7556631e-05 -0.00035686245 -0.00176912 0.0022086524 -198.1628 0 2615200 -198.1628 -198.1628 -0.00060622775 -0.00092948962 -0.00031759388 -0.00057159973 -198.1628 0 2615300 -198.1628 -198.1628 0.00026072829 0.00049007589 0.00017635848 0.00011575051 -198.1628 0 2615400 -198.1628 -198.1628 9.3162399e-06 0.00013176984 -0.00012278311 1.8961994e-05 -198.1628 0 2615481 -198.1628 -198.1628 -4.6801908e-10 -6.9112043e-08 7.6077076e-08 -8.3690905e-09 -198.1628 0 Loop time of 22.3412 on 1 procs for 1426 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.161464724 -198.162799234 -198.162799234 Force two-norm initial, final = 0.409492 5.61817e-08 Force max component initial, final = 0.363936 1.06703e-08 Final line search alpha, max atom move = 0.5 5.33515e-09 Iterations, force evaluations = 1426 2851 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.471 | 20.471 | 20.471 | 0.0 | 91.63 Neigh | 0.64224 | 0.64224 | 0.64224 | 0.0 | 2.87 Comm | 0.34839 | 0.34839 | 0.34839 | 0.0 | 1.56 Output | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.00 Modify | 0.0030138 | 0.0030138 | 0.0030138 | 0.0 | 0.01 Other | | 0.8761 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 144 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 : 2615481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2615481 -198.09807 -198.09807 21.789108 -14.272304 -36.267464 115.90709 -198.09807 0 2615500 -198.09973 -198.09973 -4.1548323 13.207668 -8.7582717 -16.913893 -198.09973 0 2615600 -198.10008 -198.10008 -1.071132 -1.4808137 -0.79266245 -0.93991992 -198.10008 0 2615700 -198.10013 -198.10013 1.1695513 3.1869253 -0.54534799 0.86707657 -198.10013 0 2615800 -198.10014 -198.10014 0.2611354 0.13422639 0.35278951 0.29639029 -198.10014 0 2615900 -198.10014 -198.10014 0.080342304 -0.43729236 0.18685141 0.49146785 -198.10014 0 2616000 -198.10014 -198.10014 -0.049008007 -0.11113054 -0.074665891 0.038772407 -198.10014 0 2616100 -198.10014 -198.10014 -0.0087029426 -0.0065381328 -0.004066634 -0.015504061 -198.10014 0 2616200 -198.10014 -198.10014 0.0016386848 0.0097576277 6.9175389e-05 -0.0049107487 -198.10014 0 2616300 -198.10014 -198.10014 -0.00065161508 -0.0025559953 0.0014999233 -0.00089877325 -198.10014 0 2616400 -198.10014 -198.10014 -0.00066603079 -0.0032958878 0.0015423097 -0.0002445142 -198.10014 0 2616500 -198.10014 -198.10014 -0.00054077959 -0.00065883211 -0.0010627117 9.9205103e-05 -198.10014 0 2616600 -198.10014 -198.10014 1.1066732e-06 -0.00029620917 0.00029443787 5.0913209e-06 -198.10014 0 2616700 -198.10014 -198.10014 2.8725578e-07 8.1469894e-08 6.3673704e-08 7.1662374e-07 -198.10014 0 2616785 -198.10014 -198.10014 -4.0785765e-10 -2.1857165e-10 -7.8386564e-10 -2.2113568e-10 -198.10014 0 Loop time of 21.0327 on 1 procs for 1304 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.098074219 -198.100140124 -198.100140124 Force two-norm initial, final = 0.507013 7.04236e-12 Force max component initial, final = 0.472333 3.19536e-12 Final line search alpha, max atom move = 1 3.19536e-12 Iterations, force evaluations = 1304 2608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.876 | 18.876 | 18.876 | 0.0 | 89.75 Neigh | 1.0595 | 1.0595 | 1.0595 | 0.0 | 5.04 Comm | 0.30128 | 0.30128 | 0.30128 | 0.0 | 1.43 Output | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.00 Modify | 0.0026734 | 0.0026734 | 0.0026734 | 0.0 | 0.01 Other | | 0.7927 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 265 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2616785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2616785 -198.02626 -198.02626 25.485781 -29.461512 -30.502082 136.42094 -198.02626 0 2616800 -198.02817 -198.02817 -31.575944 -37.960105 -46.303295 -10.464433 -198.02817 0 2616900 -198.02884 -198.02884 0.10519477 -2.5804434 3.8528238 -0.95679607 -198.02884 0 2617000 -198.02893 -198.02893 -3.046416 -3.9769024 -2.0850952 -3.0772504 -198.02893 0 2617100 -198.02895 -198.02895 -1.7097259 -0.49784176 -1.8284376 -2.8028982 -198.02895 0 2617200 -198.02896 -198.02896 0.54876205 0.63107267 0.31255603 0.70265744 -198.02896 0 2617300 -198.02896 -198.02896 0.26802634 0.20410475 0.14973731 0.45023696 -198.02896 0 2617400 -198.02896 -198.02896 0.11656284 0.11382007 -0.038128766 0.27399721 -198.02896 0 2617500 -198.02896 -198.02896 -0.078745369 -0.055392742 -0.071720222 -0.10912314 -198.02896 0 2617600 -198.02896 -198.02896 0.088362149 0.26796259 0.043313356 -0.046189498 -198.02896 0 2617700 -198.02896 -198.02896 0.093648694 0.046528649 0.050857166 0.18356027 -198.02896 0 2617800 -198.02896 -198.02896 0.098693697 0.053175883 0.066398586 0.17650662 -198.02896 0 2617900 -198.02896 -198.02896 0.11574698 0.11109413 0.11102051 0.12512629 -198.02896 0 2618000 -198.02896 -198.02896 0.012875263 -0.0095815287 0.052076985 -0.0038696667 -198.02896 0 2618100 -198.02896 -198.02896 -0.0071299303 0.050079453 0.050768391 -0.12223763 -198.02896 0 2618200 -198.02896 -198.02896 0.044226342 0.08838428 0.092854307 -0.04855956 -198.02896 0 2618300 -198.02896 -198.02896 0.072367365 0.13068716 0.12965365 -0.043238714 -198.02896 0 2618400 -198.02896 -198.02896 0.046121941 0.08583303 0.087953167 -0.035420374 -198.02896 0 2618500 -198.02896 -198.02896 0.036383976 0.068923334 0.07260483 -0.032376234 -198.02896 0 2618600 -198.02896 -198.02896 0.015428142 0.01653767 0.014385059 0.015361697 -198.02896 0 2618700 -198.02896 -198.02896 0.014310749 0.014245638 0.014426928 0.01425968 -198.02896 0 2618800 -198.02896 -198.02896 0.02531299 0.025347531 0.025369 0.025222441 -198.02896 0 2618900 -198.02896 -198.02896 -0.010543385 -0.010559965 -0.010562479 -0.010507711 -198.02896 0 2619000 -198.02896 -198.02896 0.043996809 0.023349269 0.064577664 0.044063493 -198.02896 0 2619100 -198.02896 -198.02896 -0.012303715 -0.011689995 -0.012952947 -0.012268203 -198.02896 0 2619200 -198.02896 -198.02896 -0.022184594 -0.025303928 -0.019175464 -0.02207439 -198.02896 0 2619300 -198.02896 -198.02896 0.040078405 0.1101765 -0.029178586 0.039237297 -198.02896 0 2619400 -198.02896 -198.02896 0.00041919723 -0.00076395985 -0.0009968706 0.0030184221 -198.02896 0 2619475 -198.02896 -198.02896 -3.7158121e-06 -4.3813341e-07 -2.4176875e-05 1.3467572e-05 -198.02896 0 Loop time of 42.3872 on 1 procs for 2690 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.026263948 -198.02896145 -198.02896145 Force two-norm initial, final = 0.59207 1.54393e-07 Force max component initial, final = 0.556037 9.85674e-08 Final line search alpha, max atom move = 1 9.85674e-08 Iterations, force evaluations = 2690 5378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.947 | 38.947 | 38.947 | 0.0 | 91.88 Neigh | 1.0806 | 1.0806 | 1.0806 | 0.0 | 2.55 Comm | 0.73162 | 0.73162 | 0.73162 | 0.0 | 1.73 Output | 0.013492 | 0.013492 | 0.013492 | 0.0 | 0.03 Modify | 0.013718 | 0.013718 | 0.013718 | 0.0 | 0.03 Other | | 1.6 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 279 Dangerous builds = 183 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2619475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2619475 -197.95023 -197.95023 27.039477 -40.137301 -24.725098 145.98083 -197.95023 0 2619500 -197.95285 -197.95285 2.0122825 15.320341 -12.55661 3.2731174 -197.95285 0 2619600 -197.95321 -197.95321 0.47509781 -2.0813815 -0.96253627 4.4692112 -197.95321 0 2619700 -197.95327 -197.95327 -0.0431907 -0.28143616 0.042988524 0.10887553 -197.95327 0 2619800 -197.95329 -197.95329 0.076656225 -0.055852415 -0.0030315937 0.28885269 -197.95329 0 2619900 -197.95329 -197.95329 0.85714108 0.91319704 0.29970859 1.3585176 -197.95329 0 2620000 -197.95329 -197.95329 0.073679248 -0.041295407 0.11653631 0.14579684 -197.95329 0 2620100 -197.95329 -197.95329 0.2120246 0.18208945 0.10628135 0.347703 -197.95329 0 2620200 -197.95329 -197.95329 -0.097033451 -0.15795648 -0.16174968 0.028605802 -197.95329 0 2620300 -197.95329 -197.95329 -0.040875354 -0.048146952 -0.066771099 -0.0077080098 -197.95329 0 2620400 -197.95329 -197.95329 0.0061364157 0.004208146 0.010023074 0.0041780273 -197.95329 0 2620500 -197.95329 -197.95329 0.0090960553 0.0020347145 -0.0047771249 0.030030576 -197.95329 0 2620600 -197.95329 -197.95329 0.00031577026 0.0012870111 0.0014544823 -0.0017941827 -197.95329 0 2620700 -197.95329 -197.95329 0.002741872 0.0033912776 0.0040153298 0.00081900875 -197.95329 0 2620800 -197.95329 -197.95329 -0.00037165296 -0.00094430418 -0.00084660772 0.00067595304 -197.95329 0 2620900 -197.95329 -197.95329 -4.9980849e-05 -0.00043810666 -0.00045162383 0.00073978794 -197.95329 0 2620923 -197.95329 -197.95329 -8.5914399e-05 -0.00014561221 -5.4526157e-05 -5.760483e-05 -197.95329 0 Loop time of 23.2117 on 1 procs for 1448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.95023203 -197.953288855 -197.953288855 Force two-norm initial, final = 0.635816 7.22852e-07 Force max component initial, final = 0.5951 5.93893e-07 Final line search alpha, max atom move = 1 5.93893e-07 Iterations, force evaluations = 1448 2895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.019 | 21.019 | 21.019 | 0.0 | 90.56 Neigh | 0.95432 | 0.95432 | 0.95432 | 0.0 | 4.11 Comm | 0.41123 | 0.41123 | 0.41123 | 0.0 | 1.77 Output | 0.00068736 | 0.00068736 | 0.00068736 | 0.0 | 0.00 Modify | 0.011154 | 0.011154 | 0.011154 | 0.0 | 0.05 Other | | 0.8149 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 235 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2620923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2620923 -197.87397 -197.87397 25.653822 -49.979076 -20.322479 147.26302 -197.87397 0 2621000 -197.87687 -197.87687 -4.1253455 -2.9147441 -15.828769 6.3674765 -197.87687 0 2621100 -197.87699 -197.87699 0.31010269 -0.43378778 1.5269663 -0.16287044 -197.87699 0 2621200 -197.87701 -197.87701 -0.14143722 -0.018290919 -0.041843856 -0.36417688 -197.87701 0 2621300 -197.87701 -197.87701 -0.014050894 0.10110549 0.20326798 -0.34652616 -197.87701 0 2621400 -197.87701 -197.87701 0.094062551 0.22598681 0.18118096 -0.12498012 -197.87701 0 2621500 -197.87701 -197.87701 0.092445646 0.1860858 0.20530492 -0.11405378 -197.87701 0 2621600 -197.87701 -197.87701 0.080634202 0.18603694 0.19743652 -0.14157085 -197.87701 0 2621700 -197.87701 -197.87701 0.12530612 0.1273761 0.21375686 0.034785411 -197.87701 0 2621800 -197.87701 -197.87701 0.05198314 0.018721611 0.033371158 0.10385665 -197.87701 0 2621900 -197.87701 -197.87701 0.00083348223 0.0028134158 0.0031331342 -0.0034461033 -197.87701 0 2622000 -197.87701 -197.87701 -0.0048324283 -0.0091451797 -0.0024173219 -0.0029347834 -197.87701 0 2622100 -197.87701 -197.87701 -0.0013736045 -0.0041968903 -0.00089243021 0.00096850688 -197.87701 0 2622200 -197.87701 -197.87701 7.1908293e-05 0.0005552177 -0.0017148376 0.0013753448 -197.87701 0 2622300 -197.87701 -197.87701 0.0011047666 0.0017025704 -0.001598185 0.0032099144 -197.87701 0 2622400 -197.87701 -197.87701 1.4980634e-05 0.00013430985 -4.6536645e-05 -4.2831303e-05 -197.87701 0 2622500 -197.87701 -197.87701 -9.7689279e-08 -3.9658206e-08 -5.3022954e-08 -2.0038668e-07 -197.87701 0 2622517 -197.87701 -197.87701 1.0066149e-08 3.9510868e-08 3.7148328e-08 -4.6460748e-08 -197.87701 0 Loop time of 25.4644 on 1 procs for 1594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.873966113 -197.877013911 -197.877013911 Force two-norm initial, final = 0.649938 2.94611e-10 Force max component initial, final = 0.600442 1.8939e-10 Final line search alpha, max atom move = 1 1.8939e-10 Iterations, force evaluations = 1594 3188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.022 | 23.022 | 23.022 | 0.0 | 90.41 Neigh | 1.0497 | 1.0497 | 1.0497 | 0.0 | 4.12 Comm | 0.42302 | 0.42302 | 0.42302 | 0.0 | 1.66 Output | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.00 Modify | 0.019579 | 0.019579 | 0.019579 | 0.0 | 0.08 Other | | 0.9492 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 242 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2622517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2622517 -197.80059 -197.80059 25.905278 -52.851115 -14.311109 144.87806 -197.80059 0 2622600 -197.80325 -197.80325 -5.730566 -6.4730831 -3.7453847 -6.9732303 -197.80325 0 2622700 -197.8034 -197.8034 -1.2086834 -0.64101368 -2.2115367 -0.77349982 -197.8034 0 2622800 -197.80342 -197.80342 -0.55758992 0.16580105 -0.65132355 -1.1872473 -197.80342 0 2622900 -197.80343 -197.80343 -0.17964748 -0.042440024 -0.011259184 -0.48524322 -197.80343 0 2623000 -197.80343 -197.80343 -0.25912055 -0.14972467 -0.12037144 -0.50726554 -197.80343 0 2623100 -197.80343 -197.80343 -0.16118779 -0.073575908 -0.092114116 -0.31787334 -197.80343 0 2623200 -197.80343 -197.80343 -0.20493332 -0.13214948 -0.13749839 -0.34515209 -197.80343 0 2623300 -197.80343 -197.80343 -0.03910307 -0.077151856 0.061955279 -0.10211263 -197.80343 0 2623400 -197.80343 -197.80343 -0.06133302 -0.080377166 -0.028801189 -0.074820703 -197.80343 0 2623500 -197.80343 -197.80343 -0.03009322 0.020669305 -0.079580586 -0.03136838 -197.80343 0 2623564 -197.80343 -197.80343 -3.1950096e-05 -3.2068776e-05 -0.0011904504 0.0011266689 -197.80343 0 Loop time of 17.3955 on 1 procs for 1047 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.800589593 -197.803427593 -197.803427593 Force two-norm initial, final = 0.64164 1.21601e-05 Force max component initial, final = 0.590871 4.85611e-06 Final line search alpha, max atom move = 1 4.85611e-06 Iterations, force evaluations = 1047 2093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.3 | 15.3 | 15.3 | 0.0 | 87.95 Neigh | 1.0544 | 1.0544 | 1.0544 | 0.0 | 6.06 Comm | 0.28034 | 0.28034 | 0.28034 | 0.0 | 1.61 Output | 0.0087023 | 0.0087023 | 0.0087023 | 0.0 | 0.05 Modify | 0.0021441 | 0.0021441 | 0.0021441 | 0.0 | 0.01 Other | | 0.7501 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 280 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2623564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2623564 -197.73283 -197.73283 23.651864 -53.174259 -10.734403 134.86425 -197.73283 0 2623600 -197.73504 -197.73504 -6.3949798 -5.3691151 4.1369616 -17.952786 -197.73504 0 2623700 -197.73517 -197.73517 0.34547005 2.5762285 -2.6395487 1.0997304 -197.73517 0 2623800 -197.73524 -197.73524 -3.0950099 -1.8323177 -8.0024962 0.54978414 -197.73524 0 2623900 -197.73525 -197.73525 0.6207505 0.63982369 -0.44375343 1.6661812 -197.73525 0 2624000 -197.73525 -197.73525 -0.24679445 -0.38200166 -0.4018439 0.043462216 -197.73525 0 2624100 -197.73525 -197.73525 -0.098217955 -0.14793649 -0.14646358 -0.00025379172 -197.73525 0 2624200 -197.73525 -197.73525 -0.12277106 -0.2120645 -0.20797702 0.051728327 -197.73525 0 2624300 -197.73525 -197.73525 0.00032827246 0.020467354 0.019545909 -0.039028445 -197.73525 0 2624400 -197.73525 -197.73525 -0.012278973 0.012608702 0.01184836 -0.061293981 -197.73525 0 2624500 -197.73525 -197.73525 -0.004210493 -0.0065283466 0.062879263 -0.068982395 -197.73525 0 2624600 -197.73525 -197.73525 -0.019473816 -0.01222009 -0.014438969 -0.031762389 -197.73525 0 2624700 -197.73525 -197.73525 -0.0096962974 -0.0060715568 -0.035435832 0.012418497 -197.73525 0 2624800 -197.73525 -197.73525 -0.010342177 -0.008910105 -0.01986247 -0.0022539575 -197.73525 0 2624900 -197.73525 -197.73525 0.0038810546 0.0045863277 0.0049641802 0.0020926558 -197.73525 0 2625000 -197.73525 -197.73525 -0.0012098737 -0.0010558796 -0.00089942981 -0.0016743117 -197.73525 0 2625082 -197.73525 -197.73525 1.4278945e-09 7.6278127e-09 -1.1734745e-09 -2.1706546e-09 -197.73525 0 Loop time of 24.7776 on 1 procs for 1518 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.732833038 -197.735250779 -197.735250779 Force two-norm initial, final = 0.602148 1.09048e-09 Force max component initial, final = 0.550172 2.41752e-10 Final line search alpha, max atom move = 0.5 1.20876e-10 Iterations, force evaluations = 1518 3036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.217 | 22.217 | 22.217 | 0.0 | 89.67 Neigh | 1.1373 | 1.1373 | 1.1373 | 0.0 | 4.59 Comm | 0.42016 | 0.42016 | 0.42016 | 0.0 | 1.70 Output | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.00 Modify | 0.011316 | 0.011316 | 0.011316 | 0.0 | 0.05 Other | | 0.991 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 314 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2625082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2625082 -197.67276 -197.67276 21.603959 -48.725168 -8.2286548 121.7657 -197.67276 0 2625100 -197.67431 -197.67431 6.505278 18.149277 14.892948 -13.526391 -197.67431 0 2625200 -197.67465 -197.67465 0.34345003 2.350813 0.022950446 -1.3434133 -197.67465 0 2625300 -197.67467 -197.67467 -0.053391272 0.016737613 0.16956566 -0.34647709 -197.67467 0 2625400 -197.67467 -197.67467 0.2970698 0.47928605 0.46601983 -0.054096466 -197.67467 0 2625500 -197.67467 -197.67467 0.055057236 0.075015422 0.039484017 0.050672269 -197.67467 0 2625600 -197.67467 -197.67467 0.011259513 0.009159128 0.014891928 0.0097274838 -197.67467 0 2625700 -197.67467 -197.67467 0.0011512875 -0.036465667 0.043869851 -0.0039503213 -197.67467 0 2625800 -197.67467 -197.67467 -0.0099825807 -0.0061845545 0.010033053 -0.03379624 -197.67467 0 2625900 -197.67467 -197.67467 -1.2555812e-06 -4.5037646e-07 1.2520118e-06 -4.568379e-06 -197.67467 0 2626000 -197.67467 -197.67467 -9.2260405e-08 9.4405018e-08 1.1149851e-07 -4.8268475e-07 -197.67467 0 2626084 -197.67467 -197.67467 3.643853e-09 5.3672399e-09 6.3251119e-08 -5.76868e-08 -197.67467 0 Loop time of 16.0259 on 1 procs for 1002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.672759693 -197.674673279 -197.674673279 Force two-norm initial, final = 0.544199 3.68849e-10 Force max component initial, final = 0.496862 2.58137e-10 Final line search alpha, max atom move = 1 2.58137e-10 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.459 | 14.459 | 14.459 | 0.0 | 90.22 Neigh | 0.66324 | 0.66324 | 0.66324 | 0.0 | 4.14 Comm | 0.22418 | 0.22418 | 0.22418 | 0.0 | 1.40 Output | 0.0085509 | 0.0085509 | 0.0085509 | 0.0 | 0.05 Modify | 0.010244 | 0.010244 | 0.010244 | 0.0 | 0.06 Other | | 0.6604 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 160 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 : 2626084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2626084 -197.62203 -197.62203 17.864484 -42.72336 -6.9960476 103.31286 -197.62203 0 2626100 -197.62321 -197.62321 4.4027232 -7.2542364 19.441439 1.0209667 -197.62321 0 2626200 -197.62336 -197.62336 1.942749 2.5068302 3.2831862 0.038230551 -197.62336 0 2626300 -197.62339 -197.62339 0.51857058 -1.2558185 0.56977259 2.2417577 -197.62339 0 2626400 -197.62339 -197.62339 -0.087025217 0.020056847 0.28784656 -0.56897906 -197.62339 0 2626500 -197.62339 -197.62339 -0.07423957 -0.096860709 -0.09618462 -0.029673379 -197.62339 0 2626600 -197.62339 -197.62339 0.083093826 0.035082853 0.045976274 0.16822235 -197.62339 0 2626700 -197.62339 -197.62339 0.0858017 0.078614649 0.099257092 0.07953336 -197.62339 0 2626800 -197.62339 -197.62339 0.0084886952 0.087949248 -0.011941268 -0.050541895 -197.62339 0 2626900 -197.62339 -197.62339 -0.018202693 -0.029719939 -0.017169119 -0.007719022 -197.62339 0 2627000 -197.62339 -197.62339 0.0027550345 0.00876436 -0.0021095644 0.0016103078 -197.62339 0 2627100 -197.62339 -197.62339 -0.0074855917 -0.012087317 -0.0092244609 -0.0011449975 -197.62339 0 2627200 -197.62339 -197.62339 0.0026561876 0.0070005837 -0.0088881748 0.0098561541 -197.62339 0 2627300 -197.62339 -197.62339 0.0038615652 0.0024661531 0.0014872797 0.0076312626 -197.62339 0 2627400 -197.62339 -197.62339 0.0017243671 0.0017315671 0.0017903027 0.0016512316 -197.62339 0 2627500 -197.62339 -197.62339 1.1312106e-08 3.1492833e-08 -1.2301393e-07 1.2545741e-07 -197.62339 0 2627600 -197.62339 -197.62339 2.9575651e-09 4.1465009e-09 3.4846395e-09 1.241555e-09 -197.62339 0 2627684 -197.62339 -197.62339 1.537526e-08 2.5000358e-08 -7.047199e-09 2.8172623e-08 -197.62339 0 Loop time of 25.4103 on 1 procs for 1600 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.622030034 -197.623390604 -197.623390604 Force two-norm initial, final = 0.46386 1.57772e-10 Force max component initial, final = 0.421664 1.1497e-10 Final line search alpha, max atom move = 1 1.1497e-10 Iterations, force evaluations = 1600 3199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.351 | 23.351 | 23.351 | 0.0 | 91.90 Neigh | 0.8633 | 0.8633 | 0.8633 | 0.0 | 3.40 Comm | 0.31794 | 0.31794 | 0.31794 | 0.0 | 1.25 Output | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.00 Modify | 0.019618 | 0.019618 | 0.019618 | 0.0 | 0.08 Other | | 0.8575 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 203 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2627684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2627684 -197.5818 -197.5818 15.144721 -34.311103 -2.7192524 82.464519 -197.5818 0 2627700 -197.5825 -197.5825 12.585539 18.341751 0.2225985 19.192269 -197.5825 0 2627800 -197.58263 -197.58263 2.7015965 0.18011234 1.2349622 6.6897151 -197.58263 0 2627900 -197.58265 -197.58265 -1.0623115 0.48932791 0.020732216 -3.6969947 -197.58265 0 2628000 -197.58266 -197.58266 0.22900929 0.26491729 0.25972192 0.16238864 -197.58266 0 2628100 -197.58266 -197.58266 0.0082187354 0.016464685 0.0076625651 0.00052895613 -197.58266 0 2628200 -197.58266 -197.58266 -0.00090989932 -0.00099522981 0.0015919923 -0.0033264604 -197.58266 0 2628300 -197.58266 -197.58266 0.0021114815 -0.0063340636 0.0094040705 0.0032644377 -197.58266 0 2628400 -197.58266 -197.58266 -0.000245468 -0.0013067003 -0.0020438114 0.0026141077 -197.58266 0 2628500 -197.58266 -197.58266 0.0006015775 0.0014487843 0.0053510507 -0.0049951025 -197.58266 0 2628600 -197.58266 -197.58266 -0.00058872389 -0.0016759831 -0.00120309 0.0011129014 -197.58266 0 2628700 -197.58266 -197.58266 0.00057429738 0.0017268085 0.00084837365 -0.00085229 -197.58266 0 2628800 -197.58266 -197.58266 3.6268478e-05 1.6406044e-05 4.9510894e-05 4.2888495e-05 -197.58266 0 2628900 -197.58266 -197.58266 2.425706e-09 -6.6551056e-08 -9.456728e-08 1.6839545e-07 -197.58266 0 2629000 -197.58266 -197.58266 2.783138e-08 -1.2428975e-08 2.3318196e-08 7.2604919e-08 -197.58266 0 2629018 -197.58266 -197.58266 -1.0946595e-08 2.0502643e-09 -7.4152019e-09 -2.7474849e-08 -197.58266 0 Loop time of 21.7003 on 1 procs for 1334 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.581797991 -197.58265712 -197.58265712 Force two-norm initial, final = 0.370053 1.31755e-10 Force max component initial, final = 0.33664 1.12149e-10 Final line search alpha, max atom move = 1 1.12149e-10 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.738 | 19.738 | 19.738 | 0.0 | 90.96 Neigh | 0.92605 | 0.92605 | 0.92605 | 0.0 | 4.27 Comm | 0.29171 | 0.29171 | 0.29171 | 0.0 | 1.34 Output | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.00 Modify | 0.002779 | 0.002779 | 0.002779 | 0.0 | 0.01 Other | | 0.7414 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 260 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2629018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2629018 -197.55301 -197.55301 11.472859 -23.41859 -2.0270919 59.864258 -197.55301 0 2629100 -197.55343 -197.55343 1.8053134 -0.2362657 1.9263771 3.7258289 -197.55343 0 2629200 -197.55345 -197.55345 1.2529685 2.0557342 1.7065552 -0.0033840114 -197.55345 0 2629300 -197.55346 -197.55346 1.2188629 1.5959338 1.8744051 0.18624985 -197.55346 0 2629400 -197.55346 -197.55346 0.4835384 0.33222789 0.46674703 0.65164027 -197.55346 0 2629500 -197.55346 -197.55346 -0.021317756 -0.030466042 -0.052767013 0.019279787 -197.55346 0 2629600 -197.55346 -197.55346 -0.1176883 -0.19786037 -0.05061925 -0.10458528 -197.55346 0 2629700 -197.55346 -197.55346 -0.0009954244 0.01662252 -0.028511392 0.008902598 -197.55346 0 2629800 -197.55346 -197.55346 -0.0028940274 -0.0014034873 -0.0021624887 -0.0051161064 -197.55346 0 2629900 -197.55346 -197.55346 -0.00015934801 -7.7717919e-05 -0.00024790424 -0.00015242188 -197.55346 0 2630000 -197.55346 -197.55346 -2.4090956e-06 -2.7842129e-06 -1.8142722e-06 -2.6288016e-06 -197.55346 0 2630100 -197.55346 -197.55346 -5.4072726e-08 2.544273e-07 2.251625e-07 -6.4180798e-07 -197.55346 0 2630131 -197.55346 -197.55346 1.5089998e-09 1.5908008e-09 4.6952078e-09 -1.7590093e-09 -197.55346 0 Loop time of 18.9008 on 1 procs for 1113 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.553012812 -197.553461317 -197.553461317 Force two-norm initial, final = 0.266376 2.1735e-10 Force max component initial, final = 0.244421 4.10197e-11 Final line search alpha, max atom move = 1 4.10197e-11 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.21 | 16.21 | 16.21 | 0.0 | 85.76 Neigh | 1.5817 | 1.5817 | 1.5817 | 0.0 | 8.37 Comm | 0.44263 | 0.44263 | 0.44263 | 0.0 | 2.34 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.00 Modify | 0.0023828 | 0.0023828 | 0.0023828 | 0.0 | 0.01 Other | | 0.6634 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 398 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2630131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2630131 -197.53614 -197.53614 6.1229072 -14.141863 -2.4198075 34.930392 -197.53614 0 2630200 -197.53629 -197.53629 0.28184274 0.43253063 1.1177666 -0.70476905 -197.53629 0 2630300 -197.53629 -197.53629 -0.7546535 -0.92574604 -0.80554132 -0.53267315 -197.53629 0 2630400 -197.5363 -197.5363 -0.14067415 0.024590501 0.0013851238 -0.44799806 -197.5363 0 2630500 -197.5363 -197.5363 -0.027533216 -0.0092310134 -0.070610115 -0.0027585198 -197.5363 0 2630600 -197.5363 -197.5363 0.00792066 0.02465271 0.025475976 -0.026366705 -197.5363 0 2630700 -197.5363 -197.5363 0.028870177 0.05909716 0.026002702 0.0015106685 -197.5363 0 2630800 -197.5363 -197.5363 -0.013803317 -0.017494909 -0.0035428378 -0.020372203 -197.5363 0 2630900 -197.5363 -197.5363 -0.010098079 -0.0064937078 -0.015026167 -0.0087743612 -197.5363 0 2630948 -197.5363 -197.5363 -0.00078268818 0.00049780517 -0.00092839929 -0.0019174704 -197.5363 0 Loop time of 12.9131 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 = -197.536138555 -197.536296718 -197.536296718 Force two-norm initial, final = 0.156464 1.06829e-05 Force max component initial, final = 0.142636 7.82961e-06 Final line search alpha, max atom move = 1 7.82961e-06 Iterations, force evaluations = 817 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.071 | 12.071 | 12.071 | 0.0 | 93.48 Neigh | 0.26128 | 0.26128 | 0.26128 | 0.0 | 2.02 Comm | 0.1955 | 0.1955 | 0.1955 | 0.0 | 1.51 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.0017214 | 0.0017214 | 0.0017214 | 0.0 | 0.01 Other | | 0.383 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 2630948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2630948 -197.53146 -197.53146 -0.59391446 -7.847471 -1.8266336 7.8923612 -197.53146 0 2631000 -197.53147 -197.53147 0.56253834 0.6758496 0.27514934 0.73661608 -197.53147 0 2631100 -197.53148 -197.53148 0.006869843 0.032887977 0.032457388 -0.044735836 -197.53148 0 2631200 -197.53148 -197.53148 -0.033941952 -0.017224841 -0.014819247 -0.069781769 -197.53148 0 2631300 -197.53148 -197.53148 -0.009747119 -0.037068289 -0.021303919 0.029130851 -197.53148 0 2631400 -197.53148 -197.53148 0.0064285902 0.018937073 0.014302201 -0.013953503 -197.53148 0 2631500 -197.53148 -197.53148 0.0056201719 0.00264889 0.0079138512 0.0062977745 -197.53148 0 2631600 -197.53148 -197.53148 -0.016436477 -0.02307685 -0.019263166 -0.0069694163 -197.53148 0 2631700 -197.53148 -197.53148 0.00019973716 -0.0015156729 0.0018862535 0.00022863083 -197.53148 0 2631800 -197.53148 -197.53148 0.00022116857 0.00088278954 -0.0014692205 0.0012499367 -197.53148 0 2631886 -197.53148 -197.53148 4.0567389e-05 5.5259771e-05 -1.0680854e-05 7.712325e-05 -197.53148 0 Loop time of 14.5385 on 1 procs for 938 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.531458333 -197.531475591 -197.531475591 Force two-norm initial, final = 0.0468975 3.96295e-07 Force max component initial, final = 0.0322303 3.14943e-07 Final line search alpha, max atom move = 1 3.14943e-07 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.731 | 13.731 | 13.731 | 0.0 | 94.45 Neigh | 0.056677 | 0.056677 | 0.056677 | 0.0 | 0.39 Comm | 0.17239 | 0.17239 | 0.17239 | 0.0 | 1.19 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0019274 | 0.0019274 | 0.0019274 | 0.0 | 0.01 Other | | 0.5758 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 2631886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2631886 -197.53902 -197.53902 -1.4473001 8.0605665 1.8990344 -14.301501 -197.53902 0 2631900 -197.53905 -197.53905 1.561645 1.8626807 1.5841684 1.2380859 -197.53905 0 2632000 -197.53905 -197.53905 -0.1966287 -0.32439589 -0.41024437 0.14475417 -197.53905 0 2632100 -197.53905 -197.53905 -0.11109357 -0.058993662 -0.18602772 -0.088259326 -197.53905 0 2632200 -197.53905 -197.53905 0.057781072 0.074270997 0.028152778 0.070919442 -197.53905 0 2632300 -197.53905 -197.53905 0.01467232 0.015453625 0.008256939 0.020306396 -197.53905 0 2632400 -197.53905 -197.53905 -0.00088543982 -0.0027722848 0.0071612419 -0.0070452766 -197.53905 0 2632500 -197.53905 -197.53905 -0.0018621614 -0.010527565 0.0011201504 0.0038209305 -197.53905 0 2632600 -197.53905 -197.53905 0.0014315164 0.0025353909 0.00037182086 0.0013873375 -197.53905 0 2632700 -197.53905 -197.53905 0.00029183686 0.0046844677 -0.0015104487 -0.0022985084 -197.53905 0 2632792 -197.53905 -197.53905 -0.00014101755 -0.00024408189 -8.6179959e-05 -9.2790794e-05 -197.53905 0 Loop time of 13.9947 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.539019306 -197.539051316 -197.539051316 Force two-norm initial, final = 0.06857 1.15038e-06 Force max component initial, final = 0.0584036 9.96714e-07 Final line search alpha, max atom move = 1 9.96714e-07 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.01 | 13.01 | 13.01 | 0.0 | 92.96 Neigh | 0.12227 | 0.12227 | 0.12227 | 0.0 | 0.87 Comm | 0.23337 | 0.23337 | 0.23337 | 0.0 | 1.67 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0019097 | 0.0019097 | 0.0019097 | 0.0 | 0.01 Other | | 0.6266 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 2632792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2632792 -197.55866 -197.55866 -6.2249679 16.92029 3.6012832 -39.196477 -197.55866 0 2632800 -197.5588 -197.5588 1.0170806 -1.3915078 2.4040034 2.0387462 -197.5588 0 2632900 -197.55886 -197.55886 0.83197124 1.1465443 -0.42993801 1.7793074 -197.55886 0 2633000 -197.55886 -197.55886 -0.47615518 -1.0493918 -0.94636421 0.56729044 -197.55886 0 2633100 -197.55886 -197.55886 -0.10860378 -0.10182748 -0.13153707 -0.092446789 -197.55886 0 2633200 -197.55886 -197.55886 0.055038383 0.07928018 0.025564238 0.060270732 -197.55886 0 2633300 -197.55886 -197.55886 -0.027924112 -0.042567159 -0.094288634 0.053083456 -197.55886 0 2633400 -197.55886 -197.55886 0.016854323 0.029743207 -0.056408645 0.077228407 -197.55886 0 2633500 -197.55886 -197.55886 0.0030225707 0.0036704283 0.0019034782 0.0034938057 -197.55886 0 2633600 -197.55886 -197.55886 -0.00062267724 0.0015370822 0.0011683912 -0.0045735051 -197.55886 0 2633622 -197.55886 -197.55886 -0.016415782 -0.021359961 -0.011180389 -0.016706996 -197.55886 0 Loop time of 13.1747 on 1 procs for 830 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.558663262 -197.558864029 -197.558864029 Force two-norm initial, final = 0.177445 0.000120377 Force max component initial, final = 0.160065 8.72144e-05 Final line search alpha, max atom move = 1 8.72144e-05 Iterations, force evaluations = 830 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.946 | 11.946 | 11.946 | 0.0 | 90.68 Neigh | 0.42203 | 0.42203 | 0.42203 | 0.0 | 3.20 Comm | 0.27567 | 0.27567 | 0.27567 | 0.0 | 2.09 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0017357 | 0.0017357 | 0.0017357 | 0.0 | 0.01 Other | | 0.5286 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 111 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 : 2633622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2633622 -197.59 -197.59 -11.028874 25.727559 2.8207581 -61.63494 -197.59 0 2633700 -197.59048 -197.59048 -1.3435457 -3.9183365 1.2471264 -1.359427 -197.59048 0 2633800 -197.5905 -197.5905 -0.33803608 -0.39072722 -0.2366273 -0.38675372 -197.5905 0 2633900 -197.5905 -197.5905 -0.12691645 -0.067535652 -0.067318721 -0.24589498 -197.5905 0 2634000 -197.5905 -197.5905 -0.13129682 0.04862021 -0.19962714 -0.24288352 -197.5905 0 2634100 -197.5905 -197.5905 -0.028720004 -0.023338124 -0.030063818 -0.032758069 -197.5905 0 2634200 -197.5905 -197.5905 0.0053593245 0.0015976612 0.016857628 -0.0023773161 -197.5905 0 2634300 -197.5905 -197.5905 -0.016772153 -0.027697386 -0.018976332 -0.0036427404 -197.5905 0 2634400 -197.5905 -197.5905 -0.0021331202 -0.010268261 0.012036981 -0.008168081 -197.5905 0 2634500 -197.5905 -197.5905 -0.00086524161 -0.0021829946 -0.0010735566 0.00066082632 -197.5905 0 2634505 -197.5905 -197.5905 0.0031678386 0.0057261735 0.0024211346 0.0013562077 -197.5905 0 Loop time of 14.0842 on 1 procs for 883 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.589998174 -197.59050454 -197.59050454 Force two-norm initial, final = 0.27696 2.79747e-05 Force max component initial, final = 0.251677 2.33765e-05 Final line search alpha, max atom move = 1 2.33765e-05 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.774 | 12.774 | 12.774 | 0.0 | 90.70 Neigh | 0.43488 | 0.43488 | 0.43488 | 0.0 | 3.09 Comm | 0.23114 | 0.23114 | 0.23114 | 0.0 | 1.64 Output | 0.0004034 | 0.0004034 | 0.0004034 | 0.0 | 0.00 Modify | 0.0099733 | 0.0099733 | 0.0099733 | 0.0 | 0.07 Other | | 0.634 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 114 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 : 2634505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2634505 -197.63247 -197.63247 -15.53229 33.926075 3.5450018 -84.067945 -197.63247 0 2634600 -197.63339 -197.63339 0.39999092 0.14224719 1.3378061 -0.28008052 -197.63339 0 2634700 -197.6334 -197.6334 -0.45755196 -1.0616434 -0.7214425 0.41043004 -197.6334 0 2634800 -197.6334 -197.6334 0.27690463 0.26407461 0.34904076 0.21759851 -197.6334 0 2634900 -197.63341 -197.63341 -0.24668069 -0.23458143 -0.35423008 -0.15123057 -197.63341 0 2635000 -197.63341 -197.63341 0.019484641 -0.080361104 0.04256982 0.096245208 -197.63341 0 2635100 -197.63341 -197.63341 0.019302779 0.032592847 0.029212889 -0.0038973998 -197.63341 0 2635200 -197.63341 -197.63341 0.040270716 0.026364378 0.055362437 0.039085333 -197.63341 0 2635300 -197.63341 -197.63341 0.0014233111 0.010813905 0.0020934538 -0.0086374253 -197.63341 0 2635400 -197.63341 -197.63341 0.004323569 -6.4151023e-05 0.012549468 0.00048538999 -197.63341 0 2635500 -197.63341 -197.63341 -0.0064042372 -0.013677268 -0.0019869667 -0.0035484767 -197.63341 0 2635600 -197.63341 -197.63341 -0.00014117952 -0.00014329493 -0.00013488134 -0.0001453623 -197.63341 0 2635632 -197.63341 -197.63341 1.4031091e-05 1.0594436e-05 8.1195373e-06 2.3379299e-05 -197.63341 0 Loop time of 18.0576 on 1 procs for 1127 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.632471297 -197.63340516 -197.63340516 Force two-norm initial, final = 0.375734 2.10514e-07 Force max component initial, final = 0.343234 9.54619e-08 Final line search alpha, max atom move = 0.5 4.77309e-08 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.583 | 16.583 | 16.583 | 0.0 | 91.83 Neigh | 0.59146 | 0.59146 | 0.59146 | 0.0 | 3.28 Comm | 0.26511 | 0.26511 | 0.26511 | 0.0 | 1.47 Output | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.00 Modify | 0.010592 | 0.010592 | 0.010592 | 0.0 | 0.06 Other | | 0.6071 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 140 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 : 2635632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2635632 -197.68519 -197.68519 -17.35899 42.345249 7.946067 -102.36829 -197.68519 0 2635700 -197.68656 -197.68656 0.53589843 0.085427427 0.81729597 0.70497188 -197.68656 0 2635800 -197.68661 -197.68661 0.92667759 -0.67162579 1.9320534 1.5196051 -197.68661 0 2635900 -197.68661 -197.68661 -0.48910293 -0.52558989 -0.32860534 -0.61311356 -197.68661 0 2636000 -197.68661 -197.68661 0.28745507 -0.0058179785 0.016972779 0.85121041 -197.68661 0 2636100 -197.68661 -197.68661 -0.13657504 -0.22392417 -0.21974504 0.033944098 -197.68661 0 2636200 -197.68661 -197.68661 0.04387672 0.045337565 0.050187445 0.03610515 -197.68661 0 2636300 -197.68661 -197.68661 -0.0029776214 -0.0021756651 -0.0060705837 -0.00068661542 -197.68661 0 2636400 -197.68661 -197.68661 -0.025671394 -0.05030182 -0.040001084 0.013288723 -197.68661 0 2636493 -197.68661 -197.68661 0.0035410321 0.0016173423 0.0027669672 0.006238787 -197.68661 0 Loop time of 13.8814 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 = -197.685192894 -197.686610169 -197.686610169 Force two-norm initial, final = 0.459922 2.92705e-05 Force max component initial, final = 0.417876 2.54707e-05 Final line search alpha, max atom move = 1 2.54707e-05 Iterations, force evaluations = 861 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.459 | 12.459 | 12.459 | 0.0 | 89.75 Neigh | 0.60508 | 0.60508 | 0.60508 | 0.0 | 4.36 Comm | 0.26281 | 0.26281 | 0.26281 | 0.0 | 1.89 Output | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.00 Modify | 0.001776 | 0.001776 | 0.001776 | 0.0 | 0.01 Other | | 0.5525 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 154 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 : 2636493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2636493 -197.7469 -197.7469 -21.208542 47.061015 7.8150933 -118.50173 -197.7469 0 2636500 -197.74818 -197.74818 7.0083696 13.683004 5.1661839 2.1759208 -197.74818 0 2636600 -197.74879 -197.74879 5.7408245 5.7058427 2.028489 9.4881417 -197.74879 0 2636700 -197.74884 -197.74884 -0.87056186 -0.53178007 -1.8586608 -0.22124468 -197.74884 0 2636800 -197.74885 -197.74885 -0.028763361 0.0080255544 0.00015266976 -0.094468307 -197.74885 0 2636900 -197.74885 -197.74885 -0.082749196 -0.08720504 -0.087418882 -0.073623664 -197.74885 0 2637000 -197.74885 -197.74885 -0.095374504 -0.06625496 -0.061430273 -0.15843828 -197.74885 0 2637100 -197.74885 -197.74885 -0.11729219 -0.068914023 -0.068158801 -0.21480376 -197.74885 0 2637200 -197.74885 -197.74885 -0.0034271143 0.003417221 -0.0082733283 -0.0054252356 -197.74885 0 2637300 -197.74885 -197.74885 0.007729762 0.0052297205 0.012267541 0.0056920242 -197.74885 0 2637400 -197.74885 -197.74885 0.00168013 0.0094415979 0.0014356084 -0.0058368162 -197.74885 0 2637500 -197.74885 -197.74885 -0.0011785162 0.0061150963 -0.0066042997 -0.0030463452 -197.74885 0 2637600 -197.74885 -197.74885 -0.0031624416 0.0025751747 -0.0041990933 -0.0078634062 -197.74885 0 2637700 -197.74885 -197.74885 0.0095890796 0.0012321327 0.010110804 0.017424302 -197.74885 0 2637800 -197.74885 -197.74885 -0.0021525337 -0.0067852901 -0.0018957926 0.0022234815 -197.74885 0 2637900 -197.74885 -197.74885 1.7282767e-05 4.9253808e-05 -2.402482e-05 2.6619315e-05 -197.74885 0 2638000 -197.74885 -197.74885 1.1263831e-05 2.1601199e-05 -3.8899621e-06 1.6080255e-05 -197.74885 0 2638100 -197.74885 -197.74885 5.3463793e-10 4.9215126e-09 -6.3125641e-09 2.9949653e-09 -197.74885 0 2638200 -197.74885 -197.74885 1.3750255e-09 -2.0788075e-09 3.6352338e-09 2.5686503e-09 -197.74885 0 2638300 -197.74885 -197.74885 6.5456379e-10 3.2205995e-11 1.4173482e-09 5.1413715e-10 -197.74885 0 2638323 -197.74885 -197.74885 -7.420882e-10 -1.8977907e-10 9.5749543e-11 -2.1322351e-09 -197.74885 0 Loop time of 28.9438 on 1 procs for 1830 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.746901699 -197.748848092 -197.748848092 Force two-norm initial, final = 0.529041 9.07401e-12 Force max component initial, final = 0.483637 8.70355e-12 Final line search alpha, max atom move = 1 8.70355e-12 Iterations, force evaluations = 1830 3660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.584 | 26.584 | 26.584 | 0.0 | 91.85 Neigh | 0.91089 | 0.91089 | 0.91089 | 0.0 | 3.15 Comm | 0.3666 | 0.3666 | 0.3666 | 0.0 | 1.27 Output | 0.00083709 | 0.00083709 | 0.00083709 | 0.0 | 0.00 Modify | 0.032366 | 0.032366 | 0.032366 | 0.0 | 0.11 Other | | 1.049 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 208 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2638323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2638323 -197.81591 -197.81591 -23.639511 49.168202 10.260198 -130.34693 -197.81591 0 2638400 -197.81821 -197.81821 -4.8002257 -3.3519631 -1.1474533 -9.9012607 -197.81821 0 2638500 -197.81829 -197.81829 2.5973504 2.3940438 1.3572646 4.040743 -197.81829 0 2638600 -197.81831 -197.81831 0.85270407 0.4023921 1.6670994 0.48862074 -197.81831 0 2638700 -197.81832 -197.81832 0.98911467 0.58522968 0.72298794 1.6591264 -197.81832 0 2638800 -197.81832 -197.81832 -0.15876971 -0.2360736 -0.27543538 0.035199845 -197.81832 0 2638900 -197.81832 -197.81832 -0.14321166 -0.24760602 -0.2257645 0.043735556 -197.81832 0 2639000 -197.81832 -197.81832 -0.083129565 -0.18170365 -0.16734008 0.099655034 -197.81832 0 2639100 -197.81832 -197.81832 -0.14181278 -0.19850025 -0.11515664 -0.11178145 -197.81832 0 2639200 -197.81832 -197.81832 0.12004874 0.11691769 0.11873811 0.12449043 -197.81832 0 2639300 -197.81832 -197.81832 -0.0048325826 0.00071961151 -0.0014462512 -0.013771108 -197.81832 0 2639400 -197.81832 -197.81832 0.010847763 0.024126276 0.016163664 -0.0077466518 -197.81832 0 2639500 -197.81832 -197.81832 -0.00093040318 0.0029510375 0.00021610971 -0.0059583568 -197.81832 0 2639600 -197.81832 -197.81832 -0.00087122317 -0.00072319898 -0.0007487773 -0.0011416932 -197.81832 0 2639700 -197.81832 -197.81832 -0.00039442293 -0.0011737435 -0.00069082373 0.00068129848 -197.81832 0 2639800 -197.81832 -197.81832 -1.4696639e-05 -1.4713319e-05 -7.2846378e-06 -2.2091961e-05 -197.81832 0 2639900 -197.81832 -197.81832 -1.2503074e-06 -9.5471609e-07 -1.0499073e-06 -1.7462989e-06 -197.81832 0 2640000 -197.81832 -197.81832 2.8781476e-09 7.2795565e-09 -2.502429e-10 1.6051292e-09 -197.81832 0 2640100 -197.81832 -197.81832 -6.773403e-11 6.9903037e-12 -1.447475e-10 -6.5444895e-11 -197.81832 0 2640108 -197.81832 -197.81832 -2.2109043e-10 4.5984612e-10 -2.1640298e-10 -9.0671443e-10 -197.81832 0 Loop time of 28.8225 on 1 procs for 1785 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.81590909 -197.818323101 -197.818323101 Force two-norm initial, final = 0.578603 4.39528e-12 Force max component initial, final = 0.53185 3.70033e-12 Final line search alpha, max atom move = 1 3.70033e-12 Iterations, force evaluations = 1785 3568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.91 | 25.91 | 25.91 | 0.0 | 89.89 Neigh | 1.1981 | 1.1981 | 1.1981 | 0.0 | 4.16 Comm | 0.46062 | 0.46062 | 0.46062 | 0.0 | 1.60 Output | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.00 Modify | 0.020056 | 0.020056 | 0.020056 | 0.0 | 0.07 Other | | 1.233 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 318 Dangerous builds = 224 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2640108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2640108 -197.8899 -197.8899 -24.213111 48.463385 14.874957 -135.97767 -197.8899 0 2640200 -197.89253 -197.89253 -1.4519859 -0.52419575 -5.938308 2.1065461 -197.89253 0 2640300 -197.89264 -197.89264 0.57202998 0.46207408 0.77675808 0.47725777 -197.89264 0 2640400 -197.89266 -197.89266 -0.45225551 -0.33052884 -0.35680876 -0.66942893 -197.89266 0 2640500 -197.89266 -197.89266 -0.07053141 0.047070702 0.056449372 -0.3151143 -197.89266 0 2640600 -197.89266 -197.89266 -0.18295928 -0.10837971 -0.10852724 -0.33197089 -197.89266 0 2640700 -197.89266 -197.89266 -0.18650876 -0.10585791 -0.10621812 -0.34745025 -197.89266 0 2640800 -197.89266 -197.89266 -0.16338858 -0.11163737 -0.11097466 -0.26755373 -197.89266 0 2640900 -197.89266 -197.89266 -0.00075040361 -0.001108073 -0.00076316452 -0.00037997331 -197.89266 0 2641000 -197.89266 -197.89266 0.004572927 0.0048021951 0.0071970297 0.0017195562 -197.89266 0 2641100 -197.89266 -197.89266 0.00022731563 0.00039717583 0.00085640412 -0.00057163307 -197.89266 0 2641200 -197.89266 -197.89266 0.00073457239 0.00092165993 0.00074978003 0.00053227721 -197.89266 0 2641300 -197.89266 -197.89266 4.3624639e-09 3.0392283e-10 6.1278124e-09 6.6556564e-09 -197.89266 0 2641381 -197.89266 -197.89266 3.0153207e-09 -1.8880704e-09 -9.4367929e-09 2.0370825e-08 -197.89266 0 Loop time of 20.382 on 1 procs for 1273 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.889902709 -197.892660513 -197.892660513 Force two-norm initial, final = 0.601361 9.22261e-11 Force max component initial, final = 0.55468 8.31153e-11 Final line search alpha, max atom move = 1 8.31153e-11 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.297 | 18.297 | 18.297 | 0.0 | 89.77 Neigh | 0.87712 | 0.87712 | 0.87712 | 0.0 | 4.30 Comm | 0.34575 | 0.34575 | 0.34575 | 0.0 | 1.70 Output | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.00 Modify | 0.0027082 | 0.0027082 | 0.0027082 | 0.0 | 0.01 Other | | 0.8587 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 193 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 : 2641381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2641381 -197.966 -197.966 -24.564091 44.796838 19.798878 -138.28799 -197.966 0 2641400 -197.96837 -197.96837 -7.8694374 -20.707466 -5.4732391 2.5723929 -197.96837 0 2641500 -197.96885 -197.96885 -1.4056763 -3.6959038 7.1886025 -7.7097276 -197.96885 0 2641600 -197.96892 -197.96892 -0.38533614 -0.79862914 -1.5935463 1.236167 -197.96892 0 2641700 -197.96892 -197.96892 -0.12364478 -0.89886239 0.08553038 0.44239768 -197.96892 0 2641800 -197.96893 -197.96893 0.14184846 0.25705061 0.27800662 -0.10951184 -197.96893 0 2641900 -197.96893 -197.96893 -0.20939345 -0.24429318 -0.11336806 -0.2705191 -197.96893 0 2642000 -197.96893 -197.96893 -0.12183993 -0.13186355 -0.026413682 -0.20724257 -197.96893 0 2642100 -197.96893 -197.96893 -0.052751896 -0.07870072 -0.0067099264 -0.072845041 -197.96893 0 2642200 -197.96893 -197.96893 -0.018944878 -0.041798587 0.0014049325 -0.016440981 -197.96893 0 2642300 -197.96893 -197.96893 0.0017983214 -0.016792606 -0.014250091 0.036437661 -197.96893 0 2642400 -197.96893 -197.96893 0.028499252 0.029441979 0.028523241 0.027532537 -197.96893 0 2642500 -197.96893 -197.96893 -0.00056584149 0.001833576 0.00054642965 -0.0040775301 -197.96893 0 2642594 -197.96893 -197.96893 1.7041867e-06 3.6212698e-06 1.4103043e-06 8.098614e-08 -197.96893 0 Loop time of 19.5119 on 1 procs for 1213 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.966001134 -197.968926384 -197.968926384 Force two-norm initial, final = 0.607972 2.83618e-07 Force max component initial, final = 0.563958 6.64221e-08 Final line search alpha, max atom move = 1 6.64221e-08 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.471 | 17.471 | 17.471 | 0.0 | 89.54 Neigh | 1.0084 | 1.0084 | 1.0084 | 0.0 | 5.17 Comm | 0.22496 | 0.22496 | 0.22496 | 0.0 | 1.15 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.00 Modify | 0.0025666 | 0.0025666 | 0.0025666 | 0.0 | 0.01 Other | | 0.8041 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 219 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2642594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2642594 -198.0409 -198.0409 -22.877358 37.195286 24.884795 -130.71215 -198.0409 0 2642600 -198.04267 -198.04267 -3.4509737 2.5900868 -11.754592 -1.1884162 -198.04267 0 2642700 -198.04359 -198.04359 -0.19695273 -0.48149359 -0.36941384 0.26004925 -198.04359 0 2642800 -198.04368 -198.04368 -0.33549019 0.17864377 0.66546276 -1.8505771 -198.04368 0 2642900 -198.04368 -198.04368 0.28628388 -0.11271387 0.53546344 0.43610208 -198.04368 0 2643000 -198.04368 -198.04368 0.04114015 0.19089043 0.084748384 -0.15221836 -198.04368 0 2643100 -198.04368 -198.04368 0.12854969 0.20140662 0.2321855 -0.04794304 -198.04368 0 2643200 -198.04368 -198.04368 0.098849368 0.18385084 0.17518037 -0.062483109 -198.04368 0 2643300 -198.04368 -198.04368 0.027563616 0.028220843 0.028622452 0.025847553 -198.04368 0 2643400 -198.04368 -198.04368 0.049005666 0.02362355 0.040039261 0.083354186 -198.04368 0 2643500 -198.04368 -198.04368 0.075745558 0.088588132 0.052927688 0.085720855 -198.04368 0 2643600 -198.04368 -198.04368 -0.022154054 0.033500935 -0.0015019956 -0.098461101 -198.04368 0 2643700 -198.04368 -198.04368 -0.069422378 -0.043569605 -0.031360934 -0.1333366 -198.04368 0 2643800 -198.04368 -198.04368 -0.032645617 0.014652526 -0.039479364 -0.073110013 -198.04368 0 2643900 -198.04368 -198.04368 -0.011089992 -0.018110569 -0.015358224 0.00019881706 -198.04368 0 2644000 -198.04368 -198.04368 -0.0063387723 -0.040650293 0.1245551 -0.10292113 -198.04368 0 2644100 -198.04368 -198.04368 -0.074882256 -0.047707091 -0.046848574 -0.1300911 -198.04368 0 2644200 -198.04368 -198.04368 -0.048802959 -0.010815864 -0.010586696 -0.12500632 -198.04368 0 2644300 -198.04368 -198.04368 -0.041428953 -0.03420858 -0.031608452 -0.058469827 -198.04368 0 2644400 -198.04368 -198.04368 0.058625051 0.060638649 0.066317832 0.048918672 -198.04368 0 2644500 -198.04368 -198.04368 -0.11875483 -0.18812039 -0.15961878 -0.0085253224 -198.04368 0 2644600 -198.04368 -198.04368 -0.034030796 -0.10792418 -0.11247979 0.11831158 -198.04368 0 2644700 -198.04368 -198.04368 0.0060587199 0.0074436608 0.0041897265 0.0065427724 -198.04368 0 2644800 -198.04368 -198.04368 0.034908323 0.041131826 0.041419025 0.022174118 -198.04368 0 2644864 -198.04368 -198.04368 0.0077951176 0.0077917909 0.0078026127 0.0077909491 -198.04368 0 Loop time of 35.4792 on 1 procs for 2270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.040901415 -198.043684403 -198.043684403 Force two-norm initial, final = 0.573036 5.73618e-05 Force max component initial, final = 0.532919 3.18073e-05 Final line search alpha, max atom move = 1 3.18073e-05 Iterations, force evaluations = 2270 4540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.754 | 32.754 | 32.754 | 0.0 | 92.32 Neigh | 0.78776 | 0.78776 | 0.78776 | 0.0 | 2.22 Comm | 0.48111 | 0.48111 | 0.48111 | 0.0 | 1.36 Output | 0.0010495 | 0.0010495 | 0.0010495 | 0.0 | 0.00 Modify | 0.004755 | 0.004755 | 0.004755 | 0.0 | 0.01 Other | | 1.451 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 193 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2644864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2644864 -198.11067 -198.11067 -21.769702 25.883184 30.944407 -122.1367 -198.11067 0 2644900 -198.11258 -198.11258 2.2896624 -14.052714 5.1097501 15.811951 -198.11258 0 2645000 -198.11301 -198.11301 2.7349828 2.5374763 2.670622 2.9968501 -198.11301 0 2645100 -198.11307 -198.11307 0.072238496 -2.8033891 1.9448308 1.0752738 -198.11307 0 2645200 -198.1131 -198.1131 0.33192668 0.4814541 0.73738687 -0.22306092 -198.1131 0 2645300 -198.1131 -198.1131 -0.42320665 -0.66620713 -0.69769568 0.094282842 -198.1131 0 2645400 -198.1131 -198.1131 0.19493596 0.39557408 0.078159157 0.11107465 -198.1131 0 2645500 -198.1131 -198.1131 -0.22800761 -0.11172732 0.00619507 -0.57849057 -198.1131 0 2645600 -198.1131 -198.1131 -0.17627726 -0.36762162 -0.33305247 0.17184231 -198.1131 0 2645700 -198.1131 -198.1131 0.17369613 0.34831328 0.17867559 -0.005900473 -198.1131 0 2645800 -198.1131 -198.1131 -0.16431994 -0.27753002 -0.24454509 0.02911529 -198.1131 0 2645900 -198.1131 -198.1131 -0.011767548 -0.17971078 -0.061181796 0.20558994 -198.1131 0 2646000 -198.1131 -198.1131 -0.05435777 -0.06828826 -0.015940193 -0.078844857 -198.1131 0 2646100 -198.1131 -198.1131 -0.0039225276 -0.013564634 0.0072216938 -0.0054246426 -198.1131 0 2646200 -198.1131 -198.1131 -0.021643029 -0.016824598 -0.010648388 -0.037456102 -198.1131 0 2646300 -198.1131 -198.1131 0.01472944 0.022809277 0.0095768257 0.011802219 -198.1131 0 2646400 -198.1131 -198.1131 -0.00038061039 5.2742789e-05 -0.00022393138 -0.00097064258 -198.1131 0 2646500 -198.1131 -198.1131 -5.7414399e-06 4.0151962e-06 -3.0056287e-06 -1.8233887e-05 -198.1131 0 2646600 -198.1131 -198.1131 -2.2877066e-05 -0.00013795 5.1455698e-05 1.7863104e-05 -198.1131 0 2646700 -198.1131 -198.1131 -4.8220768e-08 -4.8152164e-08 -4.8113536e-08 -4.8396604e-08 -198.1131 0 2646776 -198.1131 -198.1131 -3.5175058e-09 8.9013602e-09 -5.2028206e-09 -1.4251057e-08 -198.1131 0 Loop time of 30.9439 on 1 procs for 1912 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.110669014 -198.113104055 -198.113104055 Force two-norm initial, final = 0.533338 7.89054e-11 Force max component initial, final = 0.497891 5.81108e-11 Final line search alpha, max atom move = 1 5.81108e-11 Iterations, force evaluations = 1912 3824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.603 | 27.603 | 27.603 | 0.0 | 89.20 Neigh | 1.6347 | 1.6347 | 1.6347 | 0.0 | 5.28 Comm | 0.51795 | 0.51795 | 0.51795 | 0.0 | 1.67 Output | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.00 Modify | 0.020242 | 0.020242 | 0.020242 | 0.0 | 0.07 Other | | 1.167 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 399 Dangerous builds = 313 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2646776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2646776 -198.17139 -198.17139 -16.943944 12.992225 37.525114 -101.34917 -198.17139 0 2646800 -198.17273 -198.17273 -4.9876368 -2.9508092 -15.633559 3.6214581 -198.17273 0 2646900 -198.1731 -198.1731 -1.8423692 0.20643072 -3.7999463 -1.9335922 -198.1731 0 2647000 -198.17317 -198.17317 -1.1029127 -1.3337911 -1.8456349 -0.12931219 -198.17317 0 2647100 -198.17318 -198.17318 0.18095388 0.12157132 0.76520015 -0.34390983 -198.17318 0 2647200 -198.17318 -198.17318 -0.04311416 -0.0090958631 -0.0038983296 -0.11634829 -198.17318 0 2647300 -198.17318 -198.17318 -0.14334103 -0.094855908 -0.096993375 -0.23817381 -198.17318 0 2647400 -198.17318 -198.17318 -0.41559416 -0.40009376 -0.54265912 -0.30402961 -198.17318 0 2647500 -198.17318 -198.17318 0.018537337 -0.010846734 0.029644253 0.036814492 -198.17318 0 2647600 -198.17318 -198.17318 0.0071716893 0.057961295 -0.095480257 0.059034029 -198.17318 0 2647700 -198.17318 -198.17318 -3.646548e-05 -0.00019380845 -0.00018999528 0.0002744073 -198.17318 0 2647705 -198.17318 -198.17318 0.0036371123 0.00059913716 0.006145739 0.0041664607 -198.17318 0 Loop time of 15.2501 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.171386528 -198.173181236 -198.173181236 Force two-norm initial, final = 0.451584 3.04292e-05 Force max component initial, final = 0.413074 2.50407e-05 Final line search alpha, max atom move = 1 2.50407e-05 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.275 | 13.275 | 13.275 | 0.0 | 87.05 Neigh | 1.0927 | 1.0927 | 1.0927 | 0.0 | 7.17 Comm | 0.2142 | 0.2142 | 0.2142 | 0.0 | 1.40 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.010112 | 0.010112 | 0.010112 | 0.0 | 0.07 Other | | 0.6572 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 244 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2647705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2647705 -198.21935 -198.21935 -15.104096 -4.7014135 41.694805 -82.305681 -198.21935 0 2647800 -198.22046 -198.22046 1.7724283 0.52437067 4.290905 0.50200928 -198.22046 0 2647900 -198.2205 -198.2205 0.6674254 0.097371607 0.063784365 1.8411202 -198.2205 0 2648000 -198.2205 -198.2205 -0.4450268 -0.093426919 -0.1264959 -1.1151576 -198.2205 0 2648100 -198.22051 -198.22051 -0.14620594 -0.28957589 -0.27549987 0.12645793 -198.22051 0 2648200 -198.22051 -198.22051 -0.080789963 -0.21820969 -0.21928467 0.19512448 -198.22051 0 2648300 -198.22051 -198.22051 -0.24411372 -0.61078759 -0.64115537 0.51960179 -198.22051 0 2648400 -198.22051 -198.22051 -0.022519616 0.041538433 -0.13820207 0.029104786 -198.22051 0 2648500 -198.22051 -198.22051 -0.0095666717 -0.0056094594 -0.011313927 -0.011776628 -198.22051 0 2648600 -198.22051 -198.22051 -0.04569718 -0.012707244 -0.071856547 -0.05252775 -198.22051 0 2648700 -198.22051 -198.22051 -0.0033148827 -0.003377114 -0.0080834255 0.0015158915 -198.22051 0 2648756 -198.22051 -198.22051 -0.0014713907 -0.0028376514 0.0010426184 -0.002619139 -198.22051 0 Loop time of 16.9698 on 1 procs for 1051 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.219349111 -198.220506423 -198.220506423 Force two-norm initial, final = 0.382356 2.14851e-05 Force max component initial, final = 0.335401 1.1562e-05 Final line search alpha, max atom move = 1 1.1562e-05 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.224 | 15.224 | 15.224 | 0.0 | 89.71 Neigh | 0.85431 | 0.85431 | 0.85431 | 0.0 | 5.03 Comm | 0.25626 | 0.25626 | 0.25626 | 0.0 | 1.51 Output | 0.0087049 | 0.0087049 | 0.0087049 | 0.0 | 0.05 Modify | 0.002197 | 0.002197 | 0.002197 | 0.0 | 0.01 Other | | 0.624 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 206 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2648756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2648756 -198.2522 -198.2522 -9.7748585 -21.129003 45.46218 -53.657753 -198.2522 0 2648800 -198.25269 -198.25269 -5.6894459 -7.137534 -3.1175454 -6.8132583 -198.25269 0 2648900 -198.25275 -198.25275 -1.8538815 -3.4946848 -4.7011842 2.6342246 -198.25275 0 2649000 -198.25277 -198.25277 0.61096682 0.24011672 1.4507183 0.14206547 -198.25277 0 2649100 -198.25277 -198.25277 0.3327924 0.051309284 0.22416171 0.72290621 -198.25277 0 2649200 -198.25277 -198.25277 -0.21135155 -0.095989518 -0.10104142 -0.43702373 -198.25277 0 2649300 -198.25277 -198.25277 -0.088422431 -0.088867444 -0.082523341 -0.093876508 -198.25277 0 2649400 -198.25277 -198.25277 0.0032280912 0.022443209 -0.11877091 0.10601198 -198.25277 0 2649500 -198.25277 -198.25277 -0.13635794 -0.15066333 -0.11761148 -0.14079899 -198.25277 0 2649600 -198.25277 -198.25277 0.00034756578 -0.00056360896 -0.00063714478 0.0022434511 -198.25277 0 2649700 -198.25277 -198.25277 3.6694948e-06 0.00032422187 -0.00043370468 0.0001204913 -198.25277 0 2649800 -198.25277 -198.25277 -3.3895814e-07 -1.3549436e-05 9.4427234e-06 3.089838e-06 -198.25277 0 2649804 -198.25277 -198.25277 6.4994938e-07 -2.7179037e-06 3.1442798e-06 1.523472e-06 -198.25277 0 Loop time of 17.0013 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.252201667 -198.252770755 -198.252770755 Force two-norm initial, final = 0.302722 2.45896e-08 Force max component initial, final = 0.218627 1.28067e-08 Final line search alpha, max atom move = 1 1.28067e-08 Iterations, force evaluations = 1048 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.029 | 15.029 | 15.029 | 0.0 | 88.40 Neigh | 0.86572 | 0.86572 | 0.86572 | 0.0 | 5.09 Comm | 0.34549 | 0.34549 | 0.34549 | 0.0 | 2.03 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.010356 | 0.010356 | 0.010356 | 0.0 | 0.06 Other | | 0.7498 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 232 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2649804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2649804 -198.26917 -198.26917 -4.0361777 -35.252741 50.623861 -27.479653 -198.26917 0 2649900 -198.26936 -198.26936 -0.18620853 -2.7424544 0.64957149 1.5342573 -198.26936 0 2650000 -198.26937 -198.26937 0.29894735 0.41223955 0.37322451 0.111378 -198.26937 0 2650100 -198.26937 -198.26937 0.23418269 0.35042081 0.36145973 -0.0093324617 -198.26937 0 2650200 -198.26937 -198.26937 0.05846516 -0.0016084309 0.051723734 0.12528018 -198.26937 0 2650300 -198.26937 -198.26937 0.21101349 0.30153907 0.056399997 0.2751014 -198.26937 0 2650400 -198.26937 -198.26937 -0.068269961 -0.14640422 -0.10923419 0.050828528 -198.26937 0 2650500 -198.26937 -198.26937 -0.14729384 -0.23944016 -0.27147795 0.069036601 -198.26937 0 2650600 -198.26937 -198.26937 -0.08257206 -0.16536532 -0.16438833 0.082037475 -198.26937 0 2650700 -198.26937 -198.26937 -0.066344608 -0.13500882 -0.1311821 0.067157089 -198.26937 0 2650800 -198.26937 -198.26937 -0.032796112 -0.062442562 -0.062309325 0.026363551 -198.26937 0 2650900 -198.26937 -198.26937 0.010985494 -9.7693315e-05 0.0099040996 0.023150076 -198.26937 0 2650931 -198.26937 -198.26937 0.00068500964 -0.0016733863 0.0052453602 -0.001516945 -198.26937 0 Loop time of 17.8051 on 1 procs for 1127 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.269166686 -198.269372263 -198.269372263 Force two-norm initial, final = 0.276192 3.28018e-05 Force max component initial, final = 0.206245 2.13599e-05 Final line search alpha, max atom move = 1 2.13599e-05 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.428 | 16.428 | 16.428 | 0.0 | 92.27 Neigh | 0.51852 | 0.51852 | 0.51852 | 0.0 | 2.91 Comm | 0.19281 | 0.19281 | 0.19281 | 0.0 | 1.08 Output | 0.00050569 | 0.00050569 | 0.00050569 | 0.0 | 0.00 Modify | 0.0022936 | 0.0022936 | 0.0022936 | 0.0 | 0.01 Other | | 0.6631 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 116 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2650931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2650931 -198.27123 -198.27123 -2.1313129 -53.95859 52.135581 -4.5709297 -198.27123 0 2651000 -198.27131 -198.27131 0.34185291 0.49336057 0.81826063 -0.28606247 -198.27131 0 2651100 -198.27131 -198.27131 0.042684524 0.024276948 -0.014097198 0.11787382 -198.27131 0 2651200 -198.27131 -198.27131 -0.13513702 -0.021544473 -0.18506534 -0.19880126 -198.27131 0 2651300 -198.27131 -198.27131 0.0025663998 -0.0014113852 0.014895674 -0.005785089 -198.27131 0 2651400 -198.27131 -198.27131 0.00035579402 -0.0052636712 -0.0083578913 0.014688945 -198.27131 0 2651500 -198.27131 -198.27131 0.0043712972 0.003136329 0.010909113 -0.00093155006 -198.27131 0 2651600 -198.27131 -198.27131 0.0037484719 0.0017192731 0.0020047485 0.0075213942 -198.27131 0 2651645 -198.27131 -198.27131 -1.0755349e-08 -1.8831291e-06 -1.7581528e-06 3.6090159e-06 -198.27131 0 Loop time of 10.8873 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.271229746 -198.271311359 -198.271311359 Force two-norm initial, final = 0.306268 8.3696e-08 Force max component initial, final = 0.219802 2.04828e-08 Final line search alpha, max atom move = 0.5 1.02414e-08 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.285 | 10.285 | 10.285 | 0.0 | 94.47 Neigh | 0.0081911 | 0.0081911 | 0.0081911 | 0.0 | 0.08 Comm | 0.093807 | 0.093807 | 0.093807 | 0.0 | 0.86 Output | 0.00030947 | 0.00030947 | 0.00030947 | 0.0 | 0.00 Modify | 0.013779 | 0.013779 | 0.013779 | 0.0 | 0.13 Other | | 0.4862 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2651645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2651645 -198.26095 -198.26095 4.3299656 -61.967092 53.751714 21.205274 -198.26095 0 2651700 -198.26109 -198.26109 0.3588267 0.54014867 0.44418413 0.092147311 -198.26109 0 2651800 -198.2611 -198.2611 0.10900374 0.75249782 -0.064715941 -0.36077066 -198.2611 0 2651900 -198.2611 -198.2611 0.012771979 0.014691199 0.021670802 0.0019539363 -198.2611 0 2652000 -198.2611 -198.2611 -0.012661956 -0.018063582 -0.026095334 0.0061730479 -198.2611 0 2652100 -198.2611 -198.2611 0.005887512 0.013534201 0.0023693863 0.0017589489 -198.2611 0 2652200 -198.2611 -198.2611 -0.0048477678 -0.006758516 -0.0014008452 -0.0063839422 -198.2611 0 2652300 -198.2611 -198.2611 -0.00034955947 -0.00054783868 0.00024432971 -0.00074516943 -198.2611 0 2652400 -198.2611 -198.2611 -2.8248552e-05 -2.4283243e-05 3.4334294e-06 -6.3895843e-05 -198.2611 0 2652500 -198.2611 -198.2611 -2.063352e-06 1.4735585e-06 -5.4820369e-06 -2.1815777e-06 -198.2611 0 2652600 -198.2611 -198.2611 -3.3571871e-07 -6.6854008e-07 -3.0727297e-08 -3.0788876e-07 -198.2611 0 2652700 -198.2611 -198.2611 1.9174211e-08 -3.117865e-07 3.1385165e-07 5.5457484e-08 -198.2611 0 2652800 -198.2611 -198.2611 3.2718535e-09 1.685129e-08 -3.0206513e-09 -4.0150782e-09 -198.2611 0 2652872 -198.2611 -198.2611 -8.6461387e-09 -9.8037658e-09 -1.5021843e-08 -1.1128067e-09 -198.2611 0 Loop time of 18.9829 on 1 procs for 1227 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.260945745 -198.261096602 -198.261096602 Force two-norm initial, final = 0.345489 7.42061e-11 Force max component initial, final = 0.252419 6.11715e-11 Final line search alpha, max atom move = 1 6.11715e-11 Iterations, force evaluations = 1227 2453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.818 | 17.818 | 17.818 | 0.0 | 93.87 Neigh | 0.17322 | 0.17322 | 0.17322 | 0.0 | 0.91 Comm | 0.33536 | 0.33536 | 0.33536 | 0.0 | 1.77 Output | 0.00053263 | 0.00053263 | 0.00053263 | 0.0 | 0.00 Modify | 0.0025535 | 0.0025535 | 0.0025535 | 0.0 | 0.01 Other | | 0.6528 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 42 Dangerous builds = 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 : 2652872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2652872 -198.24192 -198.24192 4.5893303 -67.645002 51.317211 30.095782 -198.24192 0 2652900 -198.24217 -198.24217 1.2306928 4.997006 1.5419354 -2.846863 -198.24217 0 2653000 -198.24219 -198.24219 0.74886329 0.33344527 0.26332463 1.64982 -198.24219 0 2653100 -198.24219 -198.24219 0.029047042 0.025961202 0.01667819 0.044501733 -198.24219 0 2653200 -198.24219 -198.24219 0.0087762245 0.032353452 0.010579639 -0.016604417 -198.24219 0 2653300 -198.24219 -198.24219 0.016327645 0.021997543 0.017500711 0.00948468 -198.24219 0 2653400 -198.24219 -198.24219 -0.0011306112 -0.00062361806 -0.0010710557 -0.0016971597 -198.24219 0 2653500 -198.24219 -198.24219 -6.3450447e-05 -0.00082977438 -0.00031445133 0.00095387437 -198.24219 0 2653600 -198.24219 -198.24219 -6.5185954e-08 -1.6975192e-07 4.2240619e-08 -6.8046563e-08 -198.24219 0 2653700 -198.24219 -198.24219 -1.0604109e-08 6.2984994e-09 -9.7418572e-08 5.9307746e-08 -198.24219 0 2653772 -198.24219 -198.24219 4.4312986e-10 3.8278493e-10 -1.1161863e-09 2.0627909e-09 -198.24219 0 Loop time of 14.2372 on 1 procs for 900 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.241924497 -198.242194562 -198.242194562 Force two-norm initial, final = 0.368005 2.34079e-11 Force max component initial, final = 0.275556 8.40221e-12 Final line search alpha, max atom move = 1 8.40221e-12 Iterations, force evaluations = 900 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.158 | 13.158 | 13.158 | 0.0 | 92.42 Neigh | 0.32311 | 0.32311 | 0.32311 | 0.0 | 2.27 Comm | 0.20071 | 0.20071 | 0.20071 | 0.0 | 1.41 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0018597 | 0.0018597 | 0.0018597 | 0.0 | 0.01 Other | | 0.5535 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 2653772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2653772 -198.21786 -198.21786 9.080223 -65.679071 48.479042 44.440698 -198.21786 0 2653800 -198.21821 -198.21821 -0.30876176 -0.4463009 0.27495761 -0.75494201 -198.21821 0 2653900 -198.21824 -198.21824 -0.92144919 -0.81324867 -1.6129736 -0.33812528 -198.21824 0 2654000 -198.21825 -198.21825 0.16835623 0.22192058 0.12490728 0.15824081 -198.21825 0 2654100 -198.21825 -198.21825 -0.2327872 -0.5096151 -0.052534006 -0.13621251 -198.21825 0 2654200 -198.21825 -198.21825 -0.0080430732 -0.0068651964 -0.0071918006 -0.010072222 -198.21825 0 2654300 -198.21825 -198.21825 -0.013180678 -0.025991118 -0.0061237659 -0.0074271507 -198.21825 0 2654400 -198.21825 -198.21825 -0.009360846 -0.0041096425 -0.010786901 -0.013185995 -198.21825 0 2654500 -198.21825 -198.21825 -0.0013641546 0.0024483867 -0.017453736 0.010912886 -198.21825 0 2654600 -198.21825 -198.21825 -0.0024118713 0.018521487 -0.0076494004 -0.018107701 -198.21825 0 2654700 -198.21825 -198.21825 -0.012374449 -0.014059167 -0.014086735 -0.0089774452 -198.21825 0 2654800 -198.21825 -198.21825 -0.00019214206 0.0024636128 -0.0034059912 0.00036595216 -198.21825 0 2654900 -198.21825 -198.21825 0.0038222279 0.00017032547 0.00011102262 0.011185336 -198.21825 0 2655000 -198.21825 -198.21825 -0.00044678639 -0.0054588401 0.0053949683 -0.0012764874 -198.21825 0 2655100 -198.21825 -198.21825 -0.0022460927 -0.0034348799 -0.00088065958 -0.0024227385 -198.21825 0 2655121 -198.21825 -198.21825 -0.0015155823 -0.0036007259 0.00040368549 -0.0013497067 -198.21825 0 Loop time of 21.4242 on 1 procs for 1349 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.217859885 -198.218249562 -198.218249562 Force two-norm initial, final = 0.380276 1.93936e-05 Force max component initial, final = 0.267558 1.46752e-05 Final line search alpha, max atom move = 1 1.46752e-05 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.527 | 19.527 | 19.527 | 0.0 | 91.15 Neigh | 0.64672 | 0.64672 | 0.64672 | 0.0 | 3.02 Comm | 0.46128 | 0.46128 | 0.46128 | 0.0 | 2.15 Output | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.00 Modify | 0.01094 | 0.01094 | 0.01094 | 0.0 | 0.05 Other | | 0.7774 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 160 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 : 2655121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2655121 -198.19243 -198.19243 7.0695695 -61.600811 40.476047 42.333473 -198.19243 0 2655200 -198.19281 -198.19281 -1.7811286 -1.4410107 -0.74493498 -3.1574402 -198.19281 0 2655300 -198.19282 -198.19282 -0.4455789 -0.91224699 -1.085683 0.66119331 -198.19282 0 2655400 -198.19282 -198.19282 0.067228668 0.077845844 0.074414777 0.049425384 -198.19282 0 2655500 -198.19282 -198.19282 0.010749683 0.032016141 0.077762935 -0.077530028 -198.19282 0 2655600 -198.19282 -198.19282 -0.0063638713 -0.029084987 0.024685113 -0.01469174 -198.19282 0 2655700 -198.19282 -198.19282 0.012115785 0.01613417 0.03383594 -0.013622756 -198.19282 0 2655800 -198.19282 -198.19282 -0.013176692 -0.018137285 -0.0033885654 -0.018004225 -198.19282 0 2655900 -198.19282 -198.19282 -0.00081450597 -0.0049575149 -0.0020326899 0.0045466868 -198.19282 0 2656000 -198.19282 -198.19282 -1.4697843e-06 -3.6174463e-06 1.2200047e-05 -1.2991953e-05 -198.19282 0 2656100 -198.19282 -198.19282 -6.8091777e-07 -4.9391103e-07 -7.0853351e-07 -8.4030876e-07 -198.19282 0 2656200 -198.19282 -198.19282 -1.9948593e-09 5.5813278e-10 -3.1482481e-09 -3.3944625e-09 -198.19282 0 2656300 -198.19282 -198.19282 3.5384251e-09 2.3615611e-10 2.5779979e-09 7.8011213e-09 -198.19282 0 2656333 -198.19282 -198.19282 3.6879873e-10 -2.3353137e-10 6.9685747e-11 1.2702418e-09 -198.19282 0 Loop time of 18.8879 on 1 procs for 1212 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192428795 -198.192823004 -198.192823004 Force two-norm initial, final = 0.348273 6.07281e-12 Force max component initial, final = 0.250964 5.17447e-12 Final line search alpha, max atom move = 1 5.17447e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.555 | 17.555 | 17.555 | 0.0 | 92.94 Neigh | 0.36495 | 0.36495 | 0.36495 | 0.0 | 1.93 Comm | 0.23642 | 0.23642 | 0.23642 | 0.0 | 1.25 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.03101 | 0.03101 | 0.03101 | 0.0 | 0.16 Other | | 0.7001 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 2656333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2656333 -198.2156 -198.2156 -7.4494438 2.0890084 16.950178 -41.387518 -198.2156 0 2656400 -198.21587 -198.21587 -0.12519202 -0.30203035 -0.39174667 0.31820097 -198.21587 0 2656500 -198.21588 -198.21588 -0.68443866 -0.60510336 -0.61530714 -0.83290549 -198.21588 0 2656600 -198.21588 -198.21588 0.029331037 -0.28019899 -0.21440755 0.58259966 -198.21588 0 2656700 -198.21588 -198.21588 0.0015061903 0.020732716 -0.0089025721 -0.0073115732 -198.21588 0 2656800 -198.21588 -198.21588 0.0016226156 -0.013803652 0.021937952 -0.0032664537 -198.21588 0 2656900 -198.21588 -198.21588 0.00063488236 0.0012172574 0.00069243218 -5.0425107e-06 -198.21588 0 2656959 -198.21588 -198.21588 -0.00013710579 -4.595823e-05 -0.00026290869 -0.00010245044 -198.21588 0 Loop time of 9.92743 on 1 procs for 626 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.215596078 -198.215881266 -198.215881266 Force two-norm initial, final = 0.185359 1.1792e-06 Force max component initial, final = 0.168627 1.07096e-06 Final line search alpha, max atom move = 1 1.07096e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0768 | 9.0768 | 9.0768 | 0.0 | 91.43 Neigh | 0.23414 | 0.23414 | 0.23414 | 0.0 | 2.36 Comm | 0.16735 | 0.16735 | 0.16735 | 0.0 | 1.69 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0013113 | 0.0013113 | 0.0013113 | 0.0 | 0.01 Other | | 0.4476 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 2656959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2656959 -198.19309 -198.19309 7.6131516 -51.657393 34.727015 39.769833 -198.19309 0 2657000 -198.19337 -198.19337 1.9080205 2.3069431 0.65567778 2.7614407 -198.19337 0 2657100 -198.19339 -198.19339 0.59486312 0.46015883 0.85616035 0.4682702 -198.19339 0 2657200 -198.19339 -198.19339 0.11478394 -0.03003758 -0.1478038 0.52219321 -198.19339 0 2657300 -198.19339 -198.19339 0.01633754 0.034369467 0.0011050973 0.013538056 -198.19339 0 2657400 -198.19339 -198.19339 -0.008094443 0.035589851 -0.04532529 -0.014547889 -198.19339 0 2657500 -198.19339 -198.19339 -0.0048208403 -0.010813975 9.5645829e-05 -0.0037441917 -198.19339 0 2657600 -198.19339 -198.19339 0.00076845973 0.0012479054 -0.00052045244 0.0015779262 -198.19339 0 2657665 -198.19339 -198.19339 -1.1033469e-07 -1.4365833e-06 -6.6814288e-07 1.7737221e-06 -198.19339 0 Loop time of 11.2721 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.193092428 -198.193394701 -198.193394701 Force two-norm initial, final = 0.302723 7.39927e-07 Force max component initial, final = 0.210455 1.71573e-07 Final line search alpha, max atom move = 0.5 8.57867e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9597 | 9.9597 | 9.9597 | 0.0 | 88.36 Neigh | 0.59873 | 0.59873 | 0.59873 | 0.0 | 5.31 Comm | 0.23788 | 0.23788 | 0.23788 | 0.0 | 2.11 Output | 0.00030613 | 0.00030613 | 0.00030613 | 0.0 | 0.00 Modify | 0.0014832 | 0.0014832 | 0.0014832 | 0.0 | 0.01 Other | | 0.4741 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 102 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 : 2657665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2657665 -198.17447 -198.17447 5.6297792 -40.956832 26.510587 31.335582 -198.17447 0 2657700 -198.17465 -198.17465 0.53426131 0.38619008 1.4721193 -0.25552541 -198.17465 0 2657800 -198.17466 -198.17466 -0.28404811 -0.54594208 -0.9559289 0.64972665 -198.17466 0 2657900 -198.17467 -198.17467 0.1849472 0.86094153 -0.23211186 -0.073988063 -198.17467 0 2658000 -198.17467 -198.17467 -0.018043244 -0.03096555 -0.025230336 0.0020661527 -198.17467 0 2658100 -198.17467 -198.17467 -0.025253833 -0.046186454 0.019070425 -0.048645471 -198.17467 0 2658200 -198.17467 -198.17467 0.030728018 0.0353677 0.026481806 0.030334546 -198.17467 0 2658300 -198.17467 -198.17467 -0.0018376428 0.010134865 0.0034033042 -0.019051098 -198.17467 0 2658400 -198.17467 -198.17467 -0.00010491983 -0.001395997 0.0019332553 -0.00085201787 -198.17467 0 2658468 -198.17467 -198.17467 -2.4427393e-07 -5.0759881e-07 1.017064e-05 -1.0395863e-05 -198.17467 0 Loop time of 12.6415 on 1 procs for 803 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.174467651 -198.174667966 -198.174667966 Force two-norm initial, final = 0.23782 6.21737e-08 Force max component initial, final = 0.166871 4.2353e-08 Final line search alpha, max atom move = 1 4.2353e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.671 | 11.671 | 11.671 | 0.0 | 92.32 Neigh | 0.29317 | 0.29317 | 0.29317 | 0.0 | 2.32 Comm | 0.17604 | 0.17604 | 0.17604 | 0.0 | 1.39 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0017021 | 0.0017021 | 0.0017021 | 0.0 | 0.01 Other | | 0.4993 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 2658468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2658468 -198.16147 -198.16147 3.2896951 -28.209385 17.119701 20.958769 -198.16147 0 2658500 -198.16155 -198.16155 1.1381616 1.9207527 0.0880935 1.4056386 -198.16155 0 2658600 -198.16156 -198.16156 -0.13280164 0.23937807 -0.14130538 -0.49647759 -198.16156 0 2658700 -198.16156 -198.16156 0.055249342 0.0047303718 0.010325105 0.15069255 -198.16156 0 2658800 -198.16156 -198.16156 -0.010514245 0.025903495 0.027871417 -0.085317647 -198.16156 0 2658900 -198.16156 -198.16156 -0.0021115025 0.0013429588 0.0047536107 -0.012431077 -198.16156 0 2659000 -198.16156 -198.16156 0.015620205 0.0061155941 0.011762437 0.028982583 -198.16156 0 2659100 -198.16156 -198.16156 -0.00762647 -0.010071582 -0.010163433 -0.0026443956 -198.16156 0 2659200 -198.16156 -198.16156 0.0038175479 0.0039804262 0.0046037428 0.0028684748 -198.16156 0 2659300 -198.16156 -198.16156 0.00020795742 0.00039863809 0.00031363408 -8.8399918e-05 -198.16156 0 2659315 -198.16156 -198.16156 -0.0012658226 -0.0023995479 0.001469309 -0.0028672289 -198.16156 0 Loop time of 13.2377 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.161466791 -198.161564514 -198.161564514 Force two-norm initial, final = 0.160438 1.66527e-05 Force max component initial, final = 0.114941 1.16821e-05 Final line search alpha, max atom move = 1 1.16821e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.35 | 12.35 | 12.35 | 0.0 | 93.29 Neigh | 0.21365 | 0.21365 | 0.21365 | 0.0 | 1.61 Comm | 0.21771 | 0.21771 | 0.21771 | 0.0 | 1.64 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0098803 | 0.0098803 | 0.0098803 | 0.0 | 0.07 Other | | 0.4463 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 2659315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2659315 -198.15524 -198.15524 2.0861917 -13.102241 8.0094164 11.3514 -198.15524 0 2659400 -198.15527 -198.15527 -0.19814001 0.73372101 0.30770126 -1.6358423 -198.15527 0 2659500 -198.15527 -198.15527 0.18450179 0.11297657 0.18486323 0.25566555 -198.15527 0 2659600 -198.15527 -198.15527 -0.18868777 -0.13823233 -0.29899011 -0.12884087 -198.15527 0 2659700 -198.15527 -198.15527 -0.0092123648 -0.036987157 -0.020615252 0.029965314 -198.15527 0 2659800 -198.15527 -198.15527 0.0031742296 -0.0050242615 0.0038306333 0.010716317 -198.15527 0 2659900 -198.15527 -198.15527 0.0029255736 -0.003459315 0.00153268 0.010703356 -198.15527 0 2660000 -198.15527 -198.15527 0.0024511258 0.0060566368 0.0032813603 -0.0019846196 -198.15527 0 2660100 -198.15527 -198.15527 0.0047336431 0.0068932689 0.0022935638 0.0050140965 -198.15527 0 2660147 -198.15527 -198.15527 -0.0045254643 -0.002988199 -0.0072073842 -0.0033808098 -198.15527 0 Loop time of 12.7759 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.155243566 -198.15526927 -198.15526927 Force two-norm initial, final = 0.0784021 3.94218e-05 Force max component initial, final = 0.0533878 2.93675e-05 Final line search alpha, max atom move = 1 2.93675e-05 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.044 | 12.044 | 12.044 | 0.0 | 94.27 Neigh | 0.065027 | 0.065027 | 0.065027 | 0.0 | 0.51 Comm | 0.15258 | 0.15258 | 0.15258 | 0.0 | 1.19 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0098224 | 0.0098224 | 0.0098224 | 0.0 | 0.08 Other | | 0.5042 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 20 Dangerous builds = 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 : 2660147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2660147 -198.1565 -198.1565 -0.45814189 2.3056772 -1.8759626 -1.8041403 -198.1565 0 2660200 -198.1565 -198.1565 0.23373247 0.26020568 0.031567485 0.40942424 -198.1565 0 2660300 -198.1565 -198.1565 -0.041495935 -0.15626428 0.065549487 -0.033773013 -198.1565 0 2660400 -198.1565 -198.1565 -0.0014523476 -0.0047107085 -0.003310922 0.0036645875 -198.1565 0 2660500 -198.1565 -198.1565 -0.018416363 -0.018867111 -0.0015080914 -0.034873887 -198.1565 0 2660600 -198.1565 -198.1565 -4.4535079e-05 0.00022449853 4.9071449e-05 -0.00040717522 -198.1565 0 2660612 -198.1565 -198.1565 0.00021926359 0.00032706933 0.00024550003 8.5221396e-05 -198.1565 0 Loop time of 7.08312 on 1 procs for 465 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.156500801 -198.15650363 -198.15650363 Force two-norm initial, final = 0.0145648 3.34246e-06 Force max component initial, final = 0.00939522 1.33273e-06 Final line search alpha, max atom move = 1 1.33273e-06 Iterations, force evaluations = 465 930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6826 | 6.6826 | 6.6826 | 0.0 | 94.35 Neigh | 0.014015 | 0.014015 | 0.014015 | 0.0 | 0.20 Comm | 0.12453 | 0.12453 | 0.12453 | 0.0 | 1.76 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00098348 | 0.00098348 | 0.00098348 | 0.0 | 0.01 Other | | 0.2607 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2660612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2660612 -198.16514 -198.16514 -2.9495164 17.267364 -11.394245 -14.721669 -198.16514 0 2660700 -198.16518 -198.16518 -0.047727867 -0.79516911 -0.71183243 1.3638179 -198.16518 0 2660800 -198.16518 -198.16518 -0.50141128 -0.12401298 -1.0291452 -0.35107567 -198.16518 0 2660900 -198.16518 -198.16518 0.018174505 0.01386449 0.027978058 0.012680965 -198.16518 0 2661000 -198.16518 -198.16518 0.0030417879 0.0027948501 -0.0058444541 0.012174968 -198.16518 0 2661100 -198.16518 -198.16518 0.0034481703 0.0087205357 0.0095887172 -0.0079647422 -198.16518 0 2661200 -198.16518 -198.16518 0.010145986 0.0097853038 0.0085799075 0.012072745 -198.16518 0 2661282 -198.16518 -198.16518 -0.0019499064 -0.00097215946 -0.0021192181 -0.0027583417 -198.16518 0 Loop time of 10.4551 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 = -198.165136478 -198.16517888 -198.16517888 Force two-norm initial, final = 0.104194 1.95311e-05 Force max component initial, final = 0.0703611 1.12401e-05 Final line search alpha, max atom move = 1 1.12401e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5884 | 9.5884 | 9.5884 | 0.0 | 91.71 Neigh | 0.21127 | 0.21127 | 0.21127 | 0.0 | 2.02 Comm | 0.11955 | 0.11955 | 0.11955 | 0.0 | 1.14 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.00 Modify | 0.0014329 | 0.0014329 | 0.0014329 | 0.0 | 0.01 Other | | 0.5342 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 48 Dangerous builds = 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 : 2661282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2661282 -198.18035 -198.18035 -4.0976796 30.665787 -20.195983 -22.762842 -198.18035 0 2661300 -198.18045 -198.18045 -0.19357513 0.31428136 -0.91176571 0.016758954 -198.18045 0 2661400 -198.18047 -198.18047 0.70370807 0.84385386 0.17973527 1.0875351 -198.18047 0 2661500 -198.18047 -198.18047 0.027106076 0.060058144 -0.0065425058 0.02780259 -198.18047 0 2661600 -198.18047 -198.18047 -0.009920539 0.0045169339 0.027226822 -0.061505373 -198.18047 0 2661700 -198.18047 -198.18047 -0.017442431 -0.026579822 -0.00088733946 -0.024860132 -198.18047 0 2661800 -198.18047 -198.18047 0.0070105552 0.014157209 0.014501441 -0.0076269842 -198.18047 0 2661900 -198.18047 -198.18047 -0.0003347342 -0.00023513677 -0.00066530604 -0.00010375979 -198.18047 0 2662000 -198.18047 -198.18047 2.6563485e-08 5.6520005e-08 -9.061281e-08 1.1378326e-07 -198.18047 0 2662031 -198.18047 -198.18047 2.2971245e-06 1.3535033e-05 -9.6419649e-06 2.998305e-06 -198.18047 0 Loop time of 11.8141 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.180349264 -198.18047224 -198.18047224 Force two-norm initial, final = 0.177309 6.96879e-08 Force max component initial, final = 0.124953 5.51385e-08 Final line search alpha, max atom move = 1 5.51385e-08 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 91.72 Neigh | 0.32478 | 0.32478 | 0.32478 | 0.0 | 2.75 Comm | 0.19777 | 0.19777 | 0.19777 | 0.0 | 1.67 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0015786 | 0.0015786 | 0.0015786 | 0.0 | 0.01 Other | | 0.4538 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 85 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2662031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2662031 -198.20075 -198.20075 -7.0432456 42.373843 -29.398239 -34.105341 -198.20075 0 2662100 -198.20098 -198.20098 -4.3781424 -4.7679503 -4.440691 -3.925786 -198.20098 0 2662200 -198.20099 -198.20099 0.54060629 1.0595535 0.61589889 -0.053633537 -198.20099 0 2662300 -198.201 -198.201 -0.010383515 -0.0022369539 -0.046662334 0.017748743 -198.201 0 2662400 -198.201 -198.201 -0.0087915541 -0.0037415912 -0.016365265 -0.0062678061 -198.201 0 2662500 -198.201 -198.201 -0.0057860293 -0.033984216 0.083296056 -0.066669928 -198.201 0 2662600 -198.201 -198.201 0.0020982633 -0.0050166165 0.010714997 0.00059640987 -198.201 0 2662689 -198.201 -198.201 0.00071455358 0.0084479078 -0.010850816 0.0045465691 -198.201 0 Loop time of 10.6558 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.200754596 -198.200995785 -198.200995785 Force two-norm initial, final = 0.25355 6.49216e-05 Force max component initial, final = 0.17265 4.42152e-05 Final line search alpha, max atom move = 1 4.42152e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4412 | 9.4412 | 9.4412 | 0.0 | 88.60 Neigh | 0.52452 | 0.52452 | 0.52452 | 0.0 | 4.92 Comm | 0.16715 | 0.16715 | 0.16715 | 0.0 | 1.57 Output | 0.00026512 | 0.00026512 | 0.00026512 | 0.0 | 0.00 Modify | 0.0013633 | 0.0013633 | 0.0013633 | 0.0 | 0.01 Other | | 0.5213 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 128 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 : 2662689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2662689 -198.22428 -198.22428 -7.7270847 53.985521 -38.357855 -38.80892 -198.22428 0 2662700 -198.22453 -198.22453 -0.0012158096 -3.1856033 15.619936 -12.43798 -198.22453 0 2662800 -198.22459 -198.22459 0.16603534 1.7711728 1.251683 -2.5247498 -198.22459 0 2662900 -198.2246 -198.2246 0.63343664 0.77072286 -0.43167567 1.5612627 -198.2246 0 2663000 -198.2246 -198.2246 0.10387795 0.28266471 -0.18803203 0.21700116 -198.2246 0 2663100 -198.2246 -198.2246 0.0036771199 -0.017375548 -0.012510519 0.040917426 -198.2246 0 2663200 -198.2246 -198.2246 0.028789357 0.028029358 0.043004025 0.015334688 -198.2246 0 2663300 -198.2246 -198.2246 0.0038943715 0.0005364789 -0.0013252774 0.012471913 -198.2246 0 2663400 -198.2246 -198.2246 -0.039147057 -0.016112619 -0.15740335 0.056074799 -198.2246 0 2663500 -198.2246 -198.2246 -2.8946021e-05 4.5982256e-05 -1.1112167e-05 -0.00012170815 -198.2246 0 2663600 -198.2246 -198.2246 -3.6411012e-07 3.9362781e-05 -1.6467165e-05 -2.3987947e-05 -198.2246 0 2663700 -198.2246 -198.2246 6.5545138e-09 6.328236e-08 2.4804994e-08 -6.8423813e-08 -198.2246 0 2663800 -198.2246 -198.2246 6.8059784e-10 1.9665745e-09 5.1287785e-09 -5.0535595e-09 -198.2246 0 2663856 -198.2246 -198.2246 9.2505848e-10 2.0237519e-09 8.0459466e-10 -5.3171156e-11 -198.2246 0 Loop time of 18.6482 on 1 procs for 1167 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.224275829 -198.224602901 -198.224602901 Force two-norm initial, final = 0.314462 9.56523e-12 Force max component initial, final = 0.219945 8.24181e-12 Final line search alpha, max atom move = 1 8.24181e-12 Iterations, force evaluations = 1167 2334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.074 | 17.074 | 17.074 | 0.0 | 91.56 Neigh | 0.55854 | 0.55854 | 0.55854 | 0.0 | 3.00 Comm | 0.29993 | 0.29993 | 0.29993 | 0.0 | 1.61 Output | 0.00055528 | 0.00055528 | 0.00055528 | 0.0 | 0.00 Modify | 0.0023861 | 0.0023861 | 0.0023861 | 0.0 | 0.01 Other | | 0.7126 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 2663856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2663856 -198.2482 -198.2482 -7.5337026 61.538378 -44.590233 -39.549254 -198.2482 0 2663900 -198.24852 -198.24852 0.14163377 -0.88007913 0.18596625 1.1190142 -198.24852 0 2664000 -198.24854 -198.24854 1.0357284 1.0776654 0.93508702 1.0944329 -198.24854 0 2664100 -198.24854 -198.24854 0.0068557275 0.018081235 0.053204556 -0.050718608 -198.24854 0 2664200 -198.24854 -198.24854 0.050676342 -0.018946452 0.07224281 0.098732668 -198.24854 0 2664300 -198.24854 -198.24854 -0.0015520393 0.0038360873 -0.043611215 0.03511901 -198.24854 0 2664400 -198.24854 -198.24854 0.0078336371 -0.017360638 0.0075527747 0.033308775 -198.24854 0 2664500 -198.24854 -198.24854 0.00047977267 -0.016573056 0.00078126938 0.017231104 -198.24854 0 2664600 -198.24854 -198.24854 -0.00069264249 -0.00082911333 -0.00053339081 -0.00071542333 -198.24854 0 2664700 -198.24854 -198.24854 -4.101632e-05 -0.00031835165 -3.7490615e-05 0.00023279331 -198.24854 0 2664800 -198.24854 -198.24854 -2.9041964e-06 1.8936529e-06 2.5669332e-05 -3.6275574e-05 -198.24854 0 2664900 -198.24854 -198.24854 -5.7451088e-07 -2.0893543e-07 -9.2637761e-07 -5.8821961e-07 -198.24854 0 2665000 -198.24854 -198.24854 -4.5906037e-10 -3.3315723e-09 8.1715726e-10 1.137234e-09 -198.24854 0 2665100 -198.24854 -198.24854 -1.0665703e-09 -7.4318044e-10 -2.5122874e-09 5.5756818e-11 -198.24854 0 2665103 -198.24854 -198.24854 7.7178937e-11 -1.649655e-10 1.8227109e-10 2.1423121e-10 -198.24854 0 Loop time of 19.5037 on 1 procs for 1247 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.248198114 -198.248543412 -198.248543412 Force two-norm initial, final = 0.350598 1.95694e-12 Force max component initial, final = 0.250696 8.72821e-13 Final line search alpha, max atom move = 1 8.72821e-13 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.11 | 18.11 | 18.11 | 0.0 | 92.85 Neigh | 0.27567 | 0.27567 | 0.27567 | 0.0 | 1.41 Comm | 0.26695 | 0.26695 | 0.26695 | 0.0 | 1.37 Output | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.00 Modify | 0.010683 | 0.010683 | 0.010683 | 0.0 | 0.05 Other | | 0.8396 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 2665103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2665103 -198.26911 -198.26911 -5.1970729 66.981245 -49.445144 -33.12732 -198.26911 0 2665200 -198.26939 -198.26939 -0.90999944 -1.4016603 -0.64438543 -0.68395254 -198.26939 0 2665300 -198.2694 -198.2694 0.3125367 0.48558984 0.54535812 -0.093337872 -198.2694 0 2665400 -198.2694 -198.2694 0.56172769 0.91934663 0.80720928 -0.041372837 -198.2694 0 2665500 -198.2694 -198.2694 -0.0061809812 -0.083287176 -0.11372982 0.17847405 -198.2694 0 2665600 -198.2694 -198.2694 -0.044308216 0.014684219 -0.057645651 -0.089963216 -198.2694 0 2665700 -198.2694 -198.2694 -0.006309076 -0.0021602408 -0.0037275717 -0.013039416 -198.2694 0 2665800 -198.2694 -198.2694 0.0016137039 0.00077428349 0.00043307578 0.0036337525 -198.2694 0 2665842 -198.2694 -198.2694 0.00024193395 -0.00019193624 0.00064901481 0.00026872327 -198.2694 0 Loop time of 11.8468 on 1 procs for 739 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.269105884 -198.269403583 -198.269403583 Force two-norm initial, final = 0.366162 4.78051e-06 Force max component initial, final = 0.272852 2.6445e-06 Final line search alpha, max atom move = 0.5 1.32225e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.658 | 10.658 | 10.658 | 0.0 | 89.97 Neigh | 0.49463 | 0.49463 | 0.49463 | 0.0 | 4.18 Comm | 0.159 | 0.159 | 0.159 | 0.0 | 1.34 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0015323 | 0.0015323 | 0.0015323 | 0.0 | 0.01 Other | | 0.533 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 115 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 : 2665842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2665842 -198.28333 -198.28333 -4.7669919 64.362848 -54.382323 -24.281501 -198.28333 0 2665900 -198.28352 -198.28352 0.80172535 1.3826071 0.66905399 0.35351499 -198.28352 0 2666000 -198.28352 -198.28352 -0.40991056 -0.075177869 0.11067643 -1.2652302 -198.28352 0 2666100 -198.28353 -198.28353 -0.33300529 -0.011865448 -0.10561277 -0.88153766 -198.28353 0 2666200 -198.28353 -198.28353 0.063947605 0.056616507 0.059036473 0.076189837 -198.28353 0 2666300 -198.28353 -198.28353 0.0053776851 -0.0019488136 0.010484599 0.0075972704 -198.28353 0 2666400 -198.28353 -198.28353 0.0034186943 -0.0082680917 -0.017612917 0.036137092 -198.28353 0 2666500 -198.28353 -198.28353 -0.003181323 0.0044432774 -0.0014926503 -0.012494596 -198.28353 0 2666600 -198.28353 -198.28353 0.003580171 0.0040258539 0.0025262447 0.0041884145 -198.28353 0 2666654 -198.28353 -198.28353 0.0031044019 0.0051830294 0.0039075272 0.00022264897 -198.28353 0 Loop time of 12.7867 on 1 procs for 812 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.283330901 -198.283526838 -198.283526838 Force two-norm initial, final = 0.357763 3.58583e-05 Force max component initial, final = 0.262172 2.11027e-05 Final line search alpha, max atom move = 1 2.11027e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.819 | 11.819 | 11.819 | 0.0 | 92.43 Neigh | 0.26818 | 0.26818 | 0.26818 | 0.0 | 2.10 Comm | 0.24621 | 0.24621 | 0.24621 | 0.0 | 1.93 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 Modify | 0.0016842 | 0.0016842 | 0.0016842 | 0.0 | 0.01 Other | | 0.4511 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 68 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2666654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2666654 -198.28711 -198.28711 -0.085428253 59.414082 -55.790723 -3.8796437 -198.28711 0 2666700 -198.28721 -198.28721 0.34754637 1.0310838 0.38158781 -0.37003252 -198.28721 0 2666800 -198.28721 -198.28721 -0.079101151 -0.10372036 -0.11023736 -0.023345739 -198.28721 0 2666900 -198.28721 -198.28721 0.084374109 0.14384667 -0.019902178 0.12917783 -198.28721 0 2667000 -198.28721 -198.28721 -0.38574335 -0.14125165 -0.15104089 -0.86493752 -198.28721 0 2667100 -198.28721 -198.28721 0.10710217 0.10693269 0.15625501 0.058118808 -198.28721 0 2667200 -198.28721 -198.28721 0.017918008 0.015916585 0.022118611 0.015718828 -198.28721 0 2667300 -198.28721 -198.28721 -0.034575698 -0.011281296 -0.043179516 -0.049266281 -198.28721 0 2667400 -198.28721 -198.28721 -0.0028612906 -0.00012422397 -0.0024805585 -0.0059790894 -198.28721 0 2667469 -198.28721 -198.28721 0.0033711895 0.00034430997 0.0013048793 0.0084643793 -198.28721 0 Loop time of 12.4726 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.287107933 -198.287207951 -198.287207951 Force two-norm initial, final = 0.332425 4.1767e-05 Force max component initial, final = 0.242002 3.44771e-05 Final line search alpha, max atom move = 1 3.44771e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.727 | 11.727 | 11.727 | 0.0 | 94.02 Neigh | 0.035829 | 0.035829 | 0.035829 | 0.0 | 0.29 Comm | 0.16727 | 0.16727 | 0.16727 | 0.0 | 1.34 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0016537 | 0.0016537 | 0.0016537 | 0.0 | 0.01 Other | | 0.5402 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 2667469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2667469 -198.27728 -198.27728 3.2909337 49.064843 -56.12442 16.932378 -198.27728 0 2667500 -198.2774 -198.2774 -0.079689279 -0.073642472 -0.35475554 0.18933018 -198.2774 0 2667600 -198.27741 -198.27741 -0.19324454 -0.050682322 -0.024489681 -0.50456162 -198.27741 0 2667700 -198.27741 -198.27741 -0.24958665 -0.045561835 -0.073264416 -0.6299337 -198.27741 0 2667800 -198.27741 -198.27741 -0.22012404 -0.096251282 -0.090105199 -0.47401565 -198.27741 0 2667900 -198.27741 -198.27741 -0.096948218 -0.048023964 -0.045573142 -0.19724755 -198.27741 0 2668000 -198.27741 -198.27741 -0.096984546 -0.056815723 -0.062516071 -0.17162185 -198.27741 0 2668100 -198.27741 -198.27741 -0.038747595 -0.027592455 -0.028244017 -0.060406314 -198.27741 0 2668200 -198.27741 -198.27741 0.026138191 0.013542942 0.040382801 0.02448883 -198.27741 0 2668300 -198.27741 -198.27741 0.0084681674 0.002571284 0.0089750388 0.013858179 -198.27741 0 2668400 -198.27741 -198.27741 -0.00092005357 0.0045682535 -0.010831351 0.0035029367 -198.27741 0 2668500 -198.27741 -198.27741 -0.0025496759 -0.00079000366 -0.0028689833 -0.0039900408 -198.27741 0 2668600 -198.27741 -198.27741 0.0013116748 -0.0055350925 0.0030282423 0.0064418746 -198.27741 0 2668700 -198.27741 -198.27741 0.0029378929 0.0055876646 1.1459625e-05 0.0032145544 -198.27741 0 2668800 -198.27741 -198.27741 0.0017371071 0.0022034513 0.0020157273 0.00099214264 -198.27741 0 2668900 -198.27741 -198.27741 0.0012909384 -0.0091473526 0.011177765 0.0018424031 -198.27741 0 2668902 -198.27741 -198.27741 0.00033687874 0.00046724639 0.00016664047 0.00037674935 -198.27741 0 Loop time of 22.1524 on 1 procs for 1433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.277280811 -198.277407812 -198.277407812 Force two-norm initial, final = 0.31174 6.87588e-06 Force max component initial, final = 0.228604 1.90265e-06 Final line search alpha, max atom move = 1 1.90265e-06 Iterations, force evaluations = 1433 2866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.994 | 20.994 | 20.994 | 0.0 | 94.77 Neigh | 0.042585 | 0.042585 | 0.042585 | 0.0 | 0.19 Comm | 0.27945 | 0.27945 | 0.27945 | 0.0 | 1.26 Output | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.00 Modify | 0.01116 | 0.01116 | 0.01116 | 0.0 | 0.05 Other | | 0.8243 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 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 : 2668902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2668902 -198.25188 -198.25188 7.065867 34.000902 -54.348087 41.544786 -198.25188 0 2669000 -198.25225 -198.25225 -1.0642026 -0.35520333 -2.011097 -0.8263074 -198.25225 0 2669100 -198.25227 -198.25227 1.5215297 1.2812347 1.0751111 2.2082433 -198.25227 0 2669200 -198.25227 -198.25227 0.027012337 0.025251583 0.029584982 0.026200447 -198.25227 0 2669300 -198.25227 -198.25227 0.012141621 -0.046718928 -0.0014107306 0.08455452 -198.25227 0 2669400 -198.25227 -198.25227 0.0019378866 -0.0050076702 -0.00021190085 0.011033231 -198.25227 0 2669500 -198.25227 -198.25227 0.00020149835 -0.0018603553 -0.0023737173 0.0048385676 -198.25227 0 2669600 -198.25227 -198.25227 0.00040844692 -0.005602798 -0.0081430135 0.014971152 -198.25227 0 2669700 -198.25227 -198.25227 0.00025098873 -0.00029044565 -0.0001125781 0.0011559899 -198.25227 0 2669800 -198.25227 -198.25227 -5.6375886e-06 2.8269725e-05 -8.9606363e-06 -3.6221855e-05 -198.25227 0 2669900 -198.25227 -198.25227 -3.9075769e-06 -5.0605807e-07 6.2390381e-07 -1.1840576e-05 -198.25227 0 2670000 -198.25227 -198.25227 2.4007438e-08 -5.2308579e-08 1.2303245e-07 1.2984441e-09 -198.25227 0 2670100 -198.25227 -198.25227 2.52731e-10 -4.8262065e-09 4.0795075e-09 1.5048919e-09 -198.25227 0 2670200 -198.25227 -198.25227 3.5439236e-10 7.494455e-11 1.0251902e-10 8.8571351e-10 -198.25227 0 2670223 -198.25227 -198.25227 -4.0012405e-09 -2.3524181e-09 -6.3015595e-09 -3.3497438e-09 -198.25227 0 Loop time of 20.6619 on 1 procs for 1321 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.251879671 -198.252267406 -198.252267406 Force two-norm initial, final = 0.313327 3.08128e-11 Force max component initial, final = 0.221377 2.56814e-11 Final line search alpha, max atom move = 1 2.56814e-11 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.886 | 18.886 | 18.886 | 0.0 | 91.40 Neigh | 0.48112 | 0.48112 | 0.48112 | 0.0 | 2.33 Comm | 0.36652 | 0.36652 | 0.36652 | 0.0 | 1.77 Output | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.00 Modify | 0.0028391 | 0.0028391 | 0.0028391 | 0.0 | 0.01 Other | | 0.9251 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 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 : 2670223 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2670223 -198.21056 -198.21056 14.118791 19.842734 -49.824723 72.338361 -198.21056 0 2670300 -198.21143 -198.21143 -1.0491173 -1.1502244 -2.7003613 0.70323375 -198.21143 0 2670400 -198.21147 -198.21147 -0.57066867 -1.8127567 0.86864366 -0.76789293 -198.21147 0 2670500 -198.21147 -198.21147 0.10461623 -0.022153075 0.12147062 0.21453114 -198.21147 0 2670600 -198.21147 -198.21147 0.034135776 -0.11704511 -0.050978818 0.27043126 -198.21147 0 2670700 -198.21147 -198.21147 -0.040232184 -0.0015927563 0.02174137 -0.14084517 -198.21147 0 2670800 -198.21147 -198.21147 0.0038418479 0.018857318 -0.015164883 0.0078331089 -198.21147 0 2670900 -198.21147 -198.21147 0.00047315322 0.0003695049 -0.00024940616 0.0012993609 -198.21147 0 2671000 -198.21147 -198.21147 -7.862355e-06 1.4674411e-05 1.1120447e-05 -4.9381923e-05 -198.21147 0 2671100 -198.21147 -198.21147 3.0010381e-10 1.6262617e-10 -2.5296016e-10 9.9064541e-10 -198.21147 0 2671200 -198.21147 -198.21147 1.3128814e-09 -1.5109486e-09 1.0319545e-08 -4.8699519e-09 -198.21147 0 2671284 -198.21147 -198.21147 -2.6332124e-11 -1.3794917e-10 -1.1823475e-11 7.077627e-11 -198.21147 0 Loop time of 16.8199 on 1 procs for 1061 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.210563516 -198.211470692 -198.211470692 Force two-norm initial, final = 0.37173 1.00638e-12 Force max component initial, final = 0.294705 5.6202e-13 Final line search alpha, max atom move = 1 5.6202e-13 Iterations, force evaluations = 1061 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.251 | 15.251 | 15.251 | 0.0 | 90.67 Neigh | 0.62936 | 0.62936 | 0.62936 | 0.0 | 3.74 Comm | 0.25602 | 0.25602 | 0.25602 | 0.0 | 1.52 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.018618 | 0.018618 | 0.018618 | 0.0 | 0.11 Other | | 0.6647 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 156 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 : 2671284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2671284 -198.15482 -198.15482 18.299233 1.036398 -44.59052 98.451821 -198.15482 0 2671300 -198.15606 -198.15606 13.633099 9.7207839 25.407356 5.7711582 -198.15606 0 2671400 -198.15637 -198.15637 0.0016049986 1.2394629 -0.28553442 -0.94911345 -198.15637 0 2671500 -198.15641 -198.15641 3.258644 4.1949625 2.856028 2.7249416 -198.15641 0 2671600 -198.15641 -198.15641 -0.25848309 -0.54173535 -0.46314819 0.22943429 -198.15641 0 2671700 -198.15641 -198.15641 0.19576009 0.35640358 0.22447639 0.0064002925 -198.15641 0 2671800 -198.15641 -198.15641 0.19263673 0.29608435 0.39114802 -0.10932219 -198.15641 0 2671900 -198.15641 -198.15641 0.52009273 0.37976159 0.3639098 0.81660678 -198.15641 0 2672000 -198.15641 -198.15641 6.1228691e-05 0.0086356971 -0.00032229947 -0.0081297116 -198.15641 0 2672100 -198.15641 -198.15641 -0.067838707 -0.07673337 -0.099391076 -0.027391677 -198.15641 0 2672158 -198.15641 -198.15641 0.00020794682 -0.00121288 0.00076333924 0.0010733812 -198.15641 0 Loop time of 14.0517 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.154821795 -198.156412169 -198.156412169 Force two-norm initial, final = 0.44785 1.83646e-05 Force max component initial, final = 0.401142 4.9428e-06 Final line search alpha, max atom move = 1 4.9428e-06 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.58 | 12.58 | 12.58 | 0.0 | 89.53 Neigh | 0.5663 | 0.5663 | 0.5663 | 0.0 | 4.03 Comm | 0.25831 | 0.25831 | 0.25831 | 0.0 | 1.84 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0018053 | 0.0018053 | 0.0018053 | 0.0 | 0.01 Other | | 0.6449 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 148 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 : 2672158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2672158 -198.08763 -198.08763 22.64197 -16.555789 -38.547718 123.02942 -198.08763 0 2672200 -198.08972 -198.08972 2.423639 5.1488115 3.5555072 -1.4334017 -198.08972 0 2672300 -198.08989 -198.08989 -1.2160812 -4.5381991 0.96890765 -0.078951979 -198.08989 0 2672400 -198.08994 -198.08994 0.50772086 -1.7457533 0.34590712 2.9230088 -198.08994 0 2672500 -198.08994 -198.08994 -0.28202629 -0.56865305 -0.518832 0.24140619 -198.08994 0 2672600 -198.08994 -198.08994 0.26580209 0.36768712 0.54968151 -0.11996237 -198.08994 0 2672700 -198.08994 -198.08994 -0.22793093 -0.12327247 -0.15933877 -0.40118155 -198.08994 0 2672800 -198.08994 -198.08994 -0.045614724 -0.13355352 -0.13337047 0.13007982 -198.08994 0 2672900 -198.08994 -198.08994 0.11255814 -0.26408743 0.37648722 0.22527461 -198.08994 0 2673000 -198.08994 -198.08994 0.13579743 0.086945998 0.093555897 0.2268904 -198.08994 0 2673034 -198.08994 -198.08994 -0.00019404316 -0.016264837 0.0085781454 0.0071045622 -198.08994 0 Loop time of 14.5724 on 1 procs for 876 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.087625331 -198.089943412 -198.089943412 Force two-norm initial, final = 0.53894 8.62334e-05 Force max component initial, final = 0.501366 6.63041e-05 Final line search alpha, max atom move = 1 6.63041e-05 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.608 | 12.608 | 12.608 | 0.0 | 86.52 Neigh | 1.1189 | 1.1189 | 1.1189 | 0.0 | 7.68 Comm | 0.33823 | 0.33823 | 0.33823 | 0.0 | 2.32 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0099525 | 0.0099525 | 0.0099525 | 0.0 | 0.07 Other | | 0.4969 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 249 Dangerous builds = 197 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2673034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2673034 -198.01286 -198.01286 27.075764 -29.638314 -32.01853 142.88414 -198.01286 0 2673100 -198.01547 -198.01547 -12.298051 -17.325606 -3.2434242 -16.325121 -198.01547 0 2673200 -198.01573 -198.01573 0.83271083 -0.80435401 0.82028113 2.4822054 -198.01573 0 2673300 -198.01578 -198.01578 -0.36158793 0.56904789 -0.84173154 -0.81208014 -198.01578 0 2673400 -198.01579 -198.01579 0.20384993 0.13550429 0.16128795 0.31475754 -198.01579 0 2673500 -198.01579 -198.01579 0.20079669 -0.023756248 0.63312065 -0.0069743433 -198.01579 0 2673600 -198.01579 -198.01579 -0.24349403 -0.36171735 -0.37610057 0.0073358189 -198.01579 0 2673700 -198.01579 -198.01579 -0.16623144 -0.29008154 -0.28982079 0.081208012 -198.01579 0 2673800 -198.01579 -198.01579 -0.12329839 -0.2205833 -0.22051995 0.071208087 -198.01579 0 2673900 -198.01579 -198.01579 -0.09633164 -0.17795477 -0.18268424 0.071644095 -198.01579 0 2674000 -198.01579 -198.01579 -0.068129869 -0.1310052 -0.13190497 0.058520561 -198.01579 0 2674100 -198.01579 -198.01579 0.062340383 0.064581201 0.03318616 0.089253787 -198.01579 0 2674200 -198.01579 -198.01579 0.059536521 0.035851183 0.020699934 0.12205845 -198.01579 0 2674300 -198.01579 -198.01579 0.067703062 0.022672966 0.046761448 0.13367477 -198.01579 0 2674400 -198.01579 -198.01579 0.06637141 0.047918118 0.023747264 0.12744885 -198.01579 0 2674500 -198.01579 -198.01579 -0.046147032 -0.04720452 -0.047713637 -0.043522939 -198.01579 0 2674600 -198.01579 -198.01579 -0.016950631 -0.022212485 -0.012841446 -0.015797963 -198.01579 0 2674700 -198.01579 -198.01579 0.0097625414 0.0094551156 0.010102792 0.0097297165 -198.01579 0 2674800 -198.01579 -198.01579 0.023494141 0.02258245 0.024482691 0.023417282 -198.01579 0 2674900 -198.01579 -198.01579 -0.033906758 0.010331016 -0.0795512 -0.032500092 -198.01579 0 2674993 -198.01579 -198.01579 -7.5636396e-06 -1.3934646e-05 -5.7709236e-06 -2.9853495e-06 -198.01579 0 Loop time of 31.619 on 1 procs for 1959 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.012863881 -198.015792538 -198.015792538 Force two-norm initial, final = 0.619161 7.98695e-07 Force max component initial, final = 0.582398 1.63828e-07 Final line search alpha, max atom move = 0.5 8.19138e-08 Iterations, force evaluations = 1959 3918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.32 | 28.32 | 28.32 | 0.0 | 89.57 Neigh | 1.3647 | 1.3647 | 1.3647 | 0.0 | 4.32 Comm | 0.56983 | 0.56983 | 0.56983 | 0.0 | 1.80 Output | 0.00089431 | 0.00089431 | 0.00089431 | 0.0 | 0.00 Modify | 0.0041046 | 0.0041046 | 0.0041046 | 0.0 | 0.01 Other | | 1.359 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 338 Dangerous builds = 254 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2674993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2674993 -197.93472 -197.93472 28.366894 -39.89735 -26.051559 151.04959 -197.93472 0 2675000 -197.93683 -197.93683 -4.9136332 -3.7808617 -2.1368811 -8.8231569 -197.93683 0 2675100 -197.93786 -197.93786 0.61544107 -2.0278523 -2.0299472 5.9041228 -197.93786 0 2675200 -197.93792 -197.93792 -1.5356042 -2.1720737 -2.9614369 0.52669807 -197.93792 0 2675300 -197.93794 -197.93794 0.2793962 2.4752164 -2.5338123 0.89678451 -197.93794 0 2675400 -197.93794 -197.93794 0.22760063 0.077853133 0.040752411 0.56419634 -197.93794 0 2675500 -197.93794 -197.93794 0.22306977 0.059729094 0.078454825 0.5310254 -197.93794 0 2675600 -197.93795 -197.93795 0.1855695 0.065894417 0.054345853 0.43646823 -197.93795 0 2675700 -197.93795 -197.93795 0.017649606 -0.022562026 -0.023695692 0.099206537 -197.93795 0 2675800 -197.93795 -197.93795 -0.18788644 -0.36039148 -0.36370349 0.16043564 -197.93795 0 2675900 -197.93795 -197.93795 -0.039331439 -0.075415759 -0.076123363 0.033544805 -197.93795 0 2676000 -197.93795 -197.93795 -0.05061033 -0.091934219 -0.092755122 0.03285835 -197.93795 0 2676100 -197.93795 -197.93795 -0.0042249701 -0.00088609653 -0.0087395502 -0.0030492636 -197.93795 0 2676200 -197.93795 -197.93795 0.0017054907 0.0015800883 0.0023179183 0.0012184655 -197.93795 0 2676300 -197.93795 -197.93795 0.00071059172 0.0022682533 0.00028768255 -0.00042416064 -197.93795 0 2676400 -197.93795 -197.93795 -8.2268323e-06 -1.2915678e-05 8.387552e-06 -2.0152371e-05 -197.93795 0 2676468 -197.93795 -197.93795 -4.2118611e-06 6.4042891e-06 7.4646223e-06 -2.6504495e-05 -197.93795 0 Loop time of 24.0183 on 1 procs for 1475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.934717692 -197.937945795 -197.937945795 Force two-norm initial, final = 0.656455 2.01721e-07 Force max component initial, final = 0.615771 1.08018e-07 Final line search alpha, max atom move = 0.5 5.40089e-08 Iterations, force evaluations = 1475 2950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.646 | 21.646 | 21.646 | 0.0 | 90.12 Neigh | 1.0721 | 1.0721 | 1.0721 | 0.0 | 4.46 Comm | 0.31462 | 0.31462 | 0.31462 | 0.0 | 1.31 Output | 0.00062799 | 0.00062799 | 0.00062799 | 0.0 | 0.00 Modify | 0.0030353 | 0.0030353 | 0.0030353 | 0.0 | 0.01 Other | | 0.9815 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 312 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2676468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2676468 -197.85703 -197.85703 27.250392 -50.230935 -19.541456 151.52357 -197.85703 0 2676500 -197.85986 -197.85986 -2.9079344 -6.2815661 0.71879893 -3.1610362 -197.85986 0 2676600 -197.86016 -197.86016 1.8508768 1.0385378 0.67710345 3.8369891 -197.86016 0 2676700 -197.86019 -197.86019 -0.10413106 -0.25153291 -0.16502763 0.10416737 -197.86019 0 2676800 -197.8602 -197.8602 0.17107208 0.048875886 0.057835536 0.40650481 -197.8602 0 2676900 -197.8602 -197.8602 -0.18583581 -0.28822121 -0.28897424 0.019688007 -197.8602 0 2677000 -197.8602 -197.8602 -0.089621606 -0.17018424 -0.17055122 0.071870638 -197.8602 0 2677100 -197.8602 -197.8602 0.25274961 0.20241935 0.23215953 0.32366994 -197.8602 0 2677200 -197.8602 -197.8602 -0.079748413 -0.14314084 -0.061437212 -0.034667186 -197.8602 0 2677300 -197.8602 -197.8602 -0.0094405143 -0.010384175 -0.015563107 -0.0023742604 -197.8602 0 2677400 -197.8602 -197.8602 0.0017511484 -0.0013649057 -0.0018780245 0.0084963753 -197.8602 0 2677500 -197.8602 -197.8602 0.075503763 0.050650792 0.05133047 0.12453003 -197.8602 0 2677600 -197.8602 -197.8602 0.090492143 0.14926293 0.0082843733 0.11392913 -197.8602 0 2677700 -197.8602 -197.8602 0.0029879826 0.0056145824 0.0063573296 -0.003007964 -197.8602 0 2677795 -197.8602 -197.8602 0.0021166072 0.003122489 0.0029873264 0.00024000626 -197.8602 0 Loop time of 21.4218 on 1 procs for 1327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.857027343 -197.860196923 -197.860196923 Force two-norm initial, final = 0.666436 2.53961e-05 Force max component initial, final = 0.617838 1.27389e-05 Final line search alpha, max atom move = 1 1.27389e-05 Iterations, force evaluations = 1327 2652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.307 | 19.307 | 19.307 | 0.0 | 90.13 Neigh | 0.92811 | 0.92811 | 0.92811 | 0.0 | 4.33 Comm | 0.36181 | 0.36181 | 0.36181 | 0.0 | 1.69 Output | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.00 Modify | 0.010966 | 0.010966 | 0.010966 | 0.0 | 0.05 Other | | 0.813 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 240 Dangerous builds = 177 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2677795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2677795 -197.78285 -197.78285 26.022564 -53.038473 -15.9344 147.04057 -197.78285 0 2677800 -197.78473 -197.78473 7.9324414 -43.355038 26.702003 40.45036 -197.78473 0 2677900 -197.78566 -197.78566 1.8946545 0.25746608 1.2731674 4.1533302 -197.78566 0 2678000 -197.78576 -197.78576 -1.3045215 -2.4590756 -1.9969738 0.54248476 -197.78576 0 2678100 -197.78576 -197.78576 0.39814087 0.39803882 0.51131778 0.28506601 -197.78576 0 2678200 -197.78576 -197.78576 -0.20552613 -0.064832692 -0.078038545 -0.47370716 -197.78576 0 2678300 -197.78576 -197.78576 -0.17968632 -0.10227294 -0.093519494 -0.34326652 -197.78576 0 2678400 -197.78576 -197.78576 -0.22638578 -0.12690044 -0.13054145 -0.42171545 -197.78576 0 2678500 -197.78576 -197.78576 0.0082541322 0.06109651 0.056606058 -0.092940172 -197.78576 0 2678600 -197.78576 -197.78576 -0.037490594 0.012584363 -0.067657305 -0.057398838 -197.78576 0 2678700 -197.78576 -197.78576 0.0053967437 0.012658132 0.011996972 -0.0084648738 -197.78576 0 2678800 -197.78576 -197.78576 0.00011365594 0.0011681118 -0.007004946 0.006177802 -197.78576 0 2678865 -197.78576 -197.78576 1.7816104e-06 -0.00010904821 0.00019147912 -7.7086077e-05 -197.78576 0 Loop time of 17.7108 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.782851659 -197.785764531 -197.785764531 Force two-norm initial, final = 0.650935 3.6884e-06 Force max component initial, final = 0.599723 7.81133e-07 Final line search alpha, max atom move = 0.5 3.90567e-07 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.631 | 15.631 | 15.631 | 0.0 | 88.25 Neigh | 1.0826 | 1.0826 | 1.0826 | 0.0 | 6.11 Comm | 0.32677 | 0.32677 | 0.32677 | 0.0 | 1.85 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.0022275 | 0.0022275 | 0.0022275 | 0.0 | 0.01 Other | | 0.6681 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 277 Dangerous builds = 218 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2678865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2678865 -197.71483 -197.71483 23.820313 -52.401528 -12.098078 135.96055 -197.71483 0 2678900 -197.71704 -197.71704 -1.1755259 -0.47598592 1.0991173 -4.149709 -197.71704 0 2679000 -197.71724 -197.71724 4.9082472 6.9879675 3.3456283 4.3911459 -197.71724 0 2679100 -197.71727 -197.71727 2.2877956 1.8406891 1.8661967 3.1565009 -197.71727 0 2679200 -197.71727 -197.71727 0.16439313 0.41762202 0.26273197 -0.18717461 -197.71727 0 2679300 -197.71727 -197.71727 -0.14817549 -0.071951533 -0.035175225 -0.33739972 -197.71727 0 2679400 -197.71727 -197.71727 -0.06923531 -0.057986726 -0.058905387 -0.090813817 -197.71727 0 2679500 -197.71727 -197.71727 -0.01300063 -0.00872583 -0.011660453 -0.018615607 -197.71727 0 2679600 -197.71727 -197.71727 -1.126734e-05 -0.00047179666 -0.0011364523 0.001574447 -197.71727 0 2679700 -197.71727 -197.71727 4.2569132e-06 4.926797e-06 4.2454828e-06 3.5984597e-06 -197.71727 0 2679743 -197.71727 -197.71727 -1.2230898e-08 -1.7053169e-08 -2.9303215e-08 9.6636888e-09 -197.71727 0 Loop time of 14.6675 on 1 procs for 878 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.714832116 -197.717270855 -197.717270855 Force two-norm initial, final = 0.60569 2.32113e-09 Force max component initial, final = 0.554682 4.64699e-10 Final line search alpha, max atom move = 1 4.64699e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.711 | 12.711 | 12.711 | 0.0 | 86.66 Neigh | 1.1097 | 1.1097 | 1.1097 | 0.0 | 7.57 Comm | 0.26609 | 0.26609 | 0.26609 | 0.0 | 1.81 Output | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.00 Modify | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 0.01 Other | | 0.5787 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 256 Dangerous builds = 191 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2679743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2679743 -197.65486 -197.65486 21.624335 -47.832657 -9.2966895 122.00235 -197.65486 0 2679800 -197.65667 -197.65667 0.063536452 -0.18900835 2.0372874 -1.6576697 -197.65667 0 2679900 -197.65675 -197.65675 3.2538204 4.5804585 2.9246726 2.25633 -197.65675 0 2680000 -197.65677 -197.65677 0.24412851 0.96207107 0.71636565 -0.94605118 -197.65677 0 2680100 -197.65677 -197.65677 -0.022561629 0.0035741669 -0.03373498 -0.037524073 -197.65677 0 2680200 -197.65677 -197.65677 0.067229172 0.077155418 0.031973652 0.092558446 -197.65677 0 2680300 -197.65677 -197.65677 0.029240389 0.13022451 0.043670892 -0.086174239 -197.65677 0 2680400 -197.65677 -197.65677 0.00092723416 -0.021677413 0.043584768 -0.019125652 -197.65677 0 2680456 -197.65677 -197.65677 -0.00031604257 -0.0012574403 0.006196006 -0.0058866934 -197.65677 0 Loop time of 11.7066 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.654861944 -197.656768611 -197.656768611 Force two-norm initial, final = 0.544082 4.17254e-05 Force max component initial, final = 0.497862 2.52887e-05 Final line search alpha, max atom move = 1 2.52887e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.353 | 10.353 | 10.353 | 0.0 | 88.43 Neigh | 0.70039 | 0.70039 | 0.70039 | 0.0 | 5.98 Comm | 0.17927 | 0.17927 | 0.17927 | 0.0 | 1.53 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0014803 | 0.0014803 | 0.0014803 | 0.0 | 0.01 Other | | 0.4725 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 166 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 : 2680456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2680456 -197.60449 -197.60449 18.048752 -41.59685 -7.164776 102.90788 -197.60449 0 2680500 -197.60576 -197.60576 0.4791956 -4.1056231 3.065028 2.4781818 -197.60576 0 2680600 -197.60583 -197.60583 0.2014941 0.33889389 0.33344698 -0.067858566 -197.60583 0 2680700 -197.60583 -197.60583 0.0333241 0.025881363 0.035871242 0.038219694 -197.60583 0 2680800 -197.60583 -197.60583 0.024529318 0.011372135 0.014742146 0.047473674 -197.60583 0 2680900 -197.60583 -197.60583 -0.025175501 -0.043223505 -0.0068709615 -0.025432037 -197.60583 0 2681000 -197.60583 -197.60583 0.0011664508 -0.0012471908 -0.0041722289 0.008918772 -197.60583 0 2681100 -197.60583 -197.60583 -0.0028270245 -0.0012878376 -0.0019309197 -0.0052623163 -197.60583 0 2681132 -197.60583 -197.60583 -0.00084631584 -0.0042099233 -0.00028762265 0.0019585984 -197.60583 0 Loop time of 10.8425 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.604488781 -197.605830322 -197.605830322 Force two-norm initial, final = 0.460639 2.42009e-05 Force max component initial, final = 0.420041 1.71902e-05 Final line search alpha, max atom move = 1 1.71902e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.868 | 9.868 | 9.868 | 0.0 | 91.01 Neigh | 0.37715 | 0.37715 | 0.37715 | 0.0 | 3.48 Comm | 0.18256 | 0.18256 | 0.18256 | 0.0 | 1.68 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0014186 | 0.0014186 | 0.0014186 | 0.0 | 0.01 Other | | 0.4131 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 105 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 : 2681132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2681132 -197.56487 -197.56487 14.194502 -33.903866 -4.5814579 81.068831 -197.56487 0 2681200 -197.56562 -197.56562 -0.72189549 -3.9305146 3.0641227 -1.2992946 -197.56562 0 2681300 -197.56568 -197.56568 2.9166016 2.2209437 4.8997988 1.6290621 -197.56568 0 2681400 -197.56569 -197.56569 -0.17900207 -0.4483946 -0.34794899 0.25933738 -197.56569 0 2681500 -197.5657 -197.5657 -0.16183684 0.023008712 -0.016081758 -0.49243748 -197.5657 0 2681600 -197.5657 -197.5657 0.042112312 0.17320517 0.14218435 -0.18905258 -197.5657 0 2681700 -197.5657 -197.5657 0.018218268 -0.02319297 -0.011480764 0.089328539 -197.5657 0 2681800 -197.5657 -197.5657 0.0068613125 0.0023980678 0.021899734 -0.0037138642 -197.5657 0 2681900 -197.5657 -197.5657 3.5657257e-05 4.3452242e-05 3.1971541e-05 3.1547987e-05 -197.5657 0 2682000 -197.5657 -197.5657 1.6029375e-07 -1.6650694e-06 2.1889158e-06 -4.2965159e-08 -197.5657 0 2682060 -197.5657 -197.5657 -2.4522274e-09 -5.721702e-10 -2.898339e-08 2.2198878e-08 -197.5657 0 Loop time of 15.6207 on 1 procs for 928 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.564867124 -197.56569629 -197.56569629 Force two-norm initial, final = 0.364415 1.13768e-09 Force max component initial, final = 0.330966 2.32616e-10 Final line search alpha, max atom move = 0.5 1.16308e-10 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.6 | 13.6 | 13.6 | 0.0 | 87.07 Neigh | 1.1853 | 1.1853 | 1.1853 | 0.0 | 7.59 Comm | 0.25679 | 0.25679 | 0.25679 | 0.0 | 1.64 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0019727 | 0.0019727 | 0.0019727 | 0.0 | 0.01 Other | | 0.5757 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 298 Dangerous builds = 201 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2682060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2682060 -197.53683 -197.53683 11.224097 -22.58221 -1.8105744 58.065075 -197.53683 0 2682100 -197.53721 -197.53721 -0.074319514 -3.5684141 3.2241587 0.12129684 -197.53721 0 2682200 -197.53725 -197.53725 -1.1005566 -2.6216784 0.064900981 -0.74489246 -197.53725 0 2682300 -197.53726 -197.53726 0.47927724 0.071770869 -0.16654606 1.5326069 -197.53726 0 2682400 -197.53726 -197.53726 -0.035664043 0.23133864 0.016667487 -0.35499825 -197.53726 0 2682500 -197.53726 -197.53726 -0.025919109 0.046340954 -0.019842777 -0.1042555 -197.53726 0 2682600 -197.53726 -197.53726 -0.031816171 -0.11376203 -0.060442332 0.078755845 -197.53726 0 2682700 -197.53726 -197.53726 -0.02388606 -0.031672632 -0.012874437 -0.027111111 -197.53726 0 2682800 -197.53726 -197.53726 0.00064170911 -0.007987474 -0.0073352573 0.017247859 -197.53726 0 2682900 -197.53726 -197.53726 -0.00054237533 -0.0024313571 -0.00067757065 0.0014818017 -197.53726 0 2683000 -197.53726 -197.53726 -0.002899817 -0.0049229181 -0.0033451298 -0.0004314031 -197.53726 0 2683100 -197.53726 -197.53726 -0.0023615849 -0.0049481971 0.0011617638 -0.0032983213 -197.53726 0 2683200 -197.53726 -197.53726 6.2639816e-05 0.00073630059 -0.00058315733 3.4776183e-05 -197.53726 0 2683300 -197.53726 -197.53726 1.3107788e-07 3.1860241e-08 2.3090176e-07 1.3047163e-07 -197.53726 0 2683318 -197.53726 -197.53726 -2.3419759e-09 -2.2112577e-09 1.290671e-09 -6.105341e-09 -197.53726 0 Loop time of 19.9946 on 1 procs for 1258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.536832535 -197.537258159 -197.537258159 Force two-norm initial, final = 0.258204 2.28595e-10 Force max component initial, final = 0.237091 5.86863e-11 Final line search alpha, max atom move = 0.5 2.93431e-11 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.367 | 18.367 | 18.367 | 0.0 | 91.86 Neigh | 0.60101 | 0.60101 | 0.60101 | 0.0 | 3.01 Comm | 0.25388 | 0.25388 | 0.25388 | 0.0 | 1.27 Output | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.00 Modify | 0.0353 | 0.0353 | 0.0353 | 0.0 | 0.18 Other | | 0.7371 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 148 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 : 2683318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2683318 -197.52085 -197.52085 6.3120056 -13.038081 -1.5611893 33.535287 -197.52085 0 2683400 -197.52099 -197.52099 -0.35208106 -0.54995113 -2.0867718 1.5804798 -197.52099 0 2683500 -197.521 -197.521 0.00014799987 -0.79500173 -0.11175995 0.90720568 -197.521 0 2683600 -197.521 -197.521 -0.11465356 -0.29690854 -0.28423662 0.23718447 -197.521 0 2683700 -197.521 -197.521 0.0041004881 -0.001548517 0.005122436 0.0087275453 -197.521 0 2683800 -197.521 -197.521 0.0224728 0.0021048949 -0.0099380023 0.075251507 -197.521 0 2683900 -197.521 -197.521 -0.012550616 -0.0065725855 -0.010659238 -0.020420025 -197.521 0 2684000 -197.521 -197.521 0.010204028 0.015468516 0.018666379 -0.0035228119 -197.521 0 2684100 -197.521 -197.521 0.0030287301 0.010715336 0.0028815208 -0.0045106667 -197.521 0 2684200 -197.521 -197.521 -0.0024866637 -0.0021304199 -0.0020667552 -0.0032628161 -197.521 0 2684225 -197.521 -197.521 -0.0010112558 -8.0097132e-05 -0.001448062 -0.0015056082 -197.521 0 Loop time of 14.3264 on 1 procs for 907 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.520853898 -197.520998029 -197.520998029 Force two-norm initial, final = 0.149228 1.22111e-05 Force max component initial, final = 0.136949 6.1483e-06 Final line search alpha, max atom move = 1 6.1483e-06 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.1 | 13.1 | 13.1 | 0.0 | 91.44 Neigh | 0.34598 | 0.34598 | 0.34598 | 0.0 | 2.41 Comm | 0.29576 | 0.29576 | 0.29576 | 0.0 | 2.06 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.010162 | 0.010162 | 0.010162 | 0.0 | 0.07 Other | | 0.574 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 2684225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2684225 -197.5171 -197.5171 0.3696538 -5.5659618 -0.03399748 6.7089207 -197.5171 0 2684300 -197.51711 -197.51711 0.23746312 0.16869892 0.27113335 0.2725571 -197.51711 0 2684400 -197.51711 -197.51711 0.063631615 0.10011554 0.077683024 0.013096283 -197.51711 0 2684500 -197.51711 -197.51711 0.01415319 -0.011881282 -0.021856818 0.07619767 -197.51711 0 2684600 -197.51711 -197.51711 0.00072401367 -0.00098732015 -0.0015704836 0.0047298448 -197.51711 0 2684700 -197.51711 -197.51711 0.0020802232 0.0074600176 0.0044686809 -0.0056880288 -197.51711 0 2684800 -197.51711 -197.51711 -0.00033688305 -0.0026821107 -0.0014076718 0.0030791334 -197.51711 0 2684900 -197.51711 -197.51711 -0.005619513 -0.0069122402 0.0057372576 -0.015683556 -197.51711 0 2685000 -197.51711 -197.51711 -4.9779592e-05 3.5842023e-05 0.00011863616 -0.00030381696 -197.51711 0 2685100 -197.51711 -197.51711 2.0905563e-09 4.7482601e-08 -5.4296065e-08 1.3085134e-08 -197.51711 0 2685200 -197.51711 -197.51711 -3.6812294e-09 -4.6626949e-08 -2.21201e-08 5.7703361e-08 -197.51711 0 2685260 -197.51711 -197.51711 -3.2345004e-09 2.4669666e-09 -1.7441378e-08 5.2709102e-09 -197.51711 0 Loop time of 15.9317 on 1 procs for 1035 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.517097236 -197.517111252 -197.517111252 Force two-norm initial, final = 0.0364511 7.53979e-11 Force max component initial, final = 0.0273993 7.12306e-11 Final line search alpha, max atom move = 1 7.12306e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.126 | 15.126 | 15.126 | 0.0 | 94.94 Neigh | 0.017062 | 0.017062 | 0.017062 | 0.0 | 0.11 Comm | 0.16736 | 0.16736 | 0.16736 | 0.0 | 1.05 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.0021729 | 0.0021729 | 0.0021729 | 0.0 | 0.01 Other | | 0.6183 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 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 : 2685260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2685260 -197.52567 -197.52567 -3.5658008 7.2158481 -0.33760574 -17.575645 -197.52567 0 2685300 -197.5257 -197.5257 1.5017649 2.5137432 1.3261142 0.66543729 -197.5257 0 2685400 -197.52571 -197.52571 -0.29727997 -0.33075701 0.43062366 -0.99170656 -197.52571 0 2685500 -197.52571 -197.52571 0.23646161 0.30481497 0.47560485 -0.071034994 -197.52571 0 2685600 -197.52571 -197.52571 0.076361803 -0.026435813 -0.034679506 0.29020073 -197.52571 0 2685700 -197.52571 -197.52571 0.065251899 0.084053088 0.053509448 0.058193162 -197.52571 0 2685800 -197.52571 -197.52571 -0.085933476 -0.071863131 -0.075797455 -0.11013984 -197.52571 0 2685900 -197.52571 -197.52571 -0.0055286 -0.016426188 -0.0070410659 0.0068814539 -197.52571 0 2686000 -197.52571 -197.52571 0.0007049917 0.0010442309 0.0011661383 -9.5394098e-05 -197.52571 0 2686037 -197.52571 -197.52571 1.9744921e-05 2.8963759e-05 1.069479e-05 1.9576214e-05 -197.52571 0 Loop time of 12.2183 on 1 procs for 777 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.525666824 -197.525710749 -197.525710749 Force two-norm initial, final = 0.0788387 1.75579e-07 Force max component initial, final = 0.0717797 1.18281e-07 Final line search alpha, max atom move = 1 1.18281e-07 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.277 | 11.277 | 11.277 | 0.0 | 92.29 Neigh | 0.24097 | 0.24097 | 0.24097 | 0.0 | 1.97 Comm | 0.17381 | 0.17381 | 0.17381 | 0.0 | 1.42 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.01 Other | | 0.5249 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 2686037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2686037 -197.54639 -197.54639 -7.8624116 17.322244 1.2732651 -42.182744 -197.54639 0 2686100 -197.5466 -197.5466 0.22285267 0.74756746 1.2146537 -1.2936631 -197.5466 0 2686200 -197.54661 -197.54661 -0.082982503 -0.12899583 1.1447876 -1.2647393 -197.54661 0 2686300 -197.54662 -197.54662 -0.021963473 0.013872454 0.13403785 -0.21380072 -197.54662 0 2686400 -197.54662 -197.54662 0.013420747 0.00014647242 -0.0012615469 0.041377315 -197.54662 0 2686500 -197.54662 -197.54662 0.0037842995 -0.037895018 0.00026605279 0.048981864 -197.54662 0 2686600 -197.54662 -197.54662 -0.0011098518 0.0047833591 -0.0013113704 -0.0068015442 -197.54662 0 2686700 -197.54662 -197.54662 0.0025562281 0.015437498 0.0069616741 -0.014730488 -197.54662 0 2686800 -197.54662 -197.54662 0.0087086928 -0.011282708 0.0090579109 0.028350875 -197.54662 0 2686900 -197.54662 -197.54662 0.0017049336 0.0018424808 0.0019303017 0.0013420185 -197.54662 0 2687000 -197.54662 -197.54662 -0.00014011652 0.0004103997 0.00016281414 -0.00099356339 -197.54662 0 2687100 -197.54662 -197.54662 -0.00075641242 -0.00043345699 -0.0010930527 -0.00074272758 -197.54662 0 2687200 -197.54662 -197.54662 -0.00023193803 -0.00077308963 -0.00078141898 0.0008586945 -197.54662 0 2687300 -197.54662 -197.54662 0.00014838432 -0.00020099156 -0.00026963548 0.00091578 -197.54662 0 2687400 -197.54662 -197.54662 8.290854e-05 5.0597935e-05 3.4635298e-05 0.00016349239 -197.54662 0 2687500 -197.54662 -197.54662 -2.1226603e-07 -5.9289837e-06 -4.1240359e-06 9.4162215e-06 -197.54662 0 2687600 -197.54662 -197.54662 9.8998676e-10 -6.1499578e-10 -1.4154141e-10 3.7264975e-09 -197.54662 0 2687700 -197.54662 -197.54662 -5.5837894e-10 -2.0197063e-09 -6.2269836e-10 9.6726783e-10 -197.54662 0 2687711 -197.54662 -197.54662 2.3186495e-10 1.7805411e-09 -1.3825909e-10 -9.4668718e-10 -197.54662 0 Loop time of 26.1931 on 1 procs for 1674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.546386975 -197.546615543 -197.546615543 Force two-norm initial, final = 0.188931 1.4695e-11 Force max component initial, final = 0.172269 7.27032e-12 Final line search alpha, max atom move = 1 7.27032e-12 Iterations, force evaluations = 1674 3347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.409 | 24.409 | 24.409 | 0.0 | 93.19 Neigh | 0.38464 | 0.38464 | 0.38464 | 0.0 | 1.47 Comm | 0.35052 | 0.35052 | 0.35052 | 0.0 | 1.34 Output | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.00 Modify | 0.011657 | 0.011657 | 0.011657 | 0.0 | 0.04 Other | | 1.036 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 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 : 2687711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2687711 -197.57889 -197.57889 -11.170795 26.930441 3.6689108 -64.111737 -197.57889 0 2687800 -197.57939 -197.57939 -1.1688909 -1.8864105 -1.8060106 0.18574837 -197.57939 0 2687900 -197.57942 -197.57942 -1.2250349 -1.769351 -1.8994972 -0.0062563942 -197.57942 0 2688000 -197.57943 -197.57943 -0.29855657 0.38864878 -1.0053978 -0.27892067 -197.57943 0 2688100 -197.57943 -197.57943 -0.62564467 -0.28990604 -0.55533838 -1.0316896 -197.57943 0 2688200 -197.57943 -197.57943 -0.15172559 -0.070244416 -0.11625087 -0.26868147 -197.57943 0 2688300 -197.57943 -197.57943 -0.01227558 0.04544317 0.0021008273 -0.084370736 -197.57943 0 2688400 -197.57943 -197.57943 -0.0067916014 0.0080977172 -0.01995099 -0.0085215311 -197.57943 0 2688500 -197.57943 -197.57943 -0.01378008 -0.0153007 -0.026195224 0.00015568394 -197.57943 0 2688600 -197.57943 -197.57943 -0.012676961 -0.019056549 -0.018675178 -0.00029915491 -197.57943 0 2688700 -197.57943 -197.57943 -0.0087819322 -0.003785563 -0.0056898397 -0.016870394 -197.57943 0 2688800 -197.57943 -197.57943 -0.0044068846 -0.003675286 -0.0058672486 -0.0036781192 -197.57943 0 2688900 -197.57943 -197.57943 -0.0017421518 0.0043451709 -0.0026716993 -0.0068999269 -197.57943 0 2688930 -197.57943 -197.57943 -0.0023459355 -0.001554374 -0.0034557879 -0.0020276446 -197.57943 0 Loop time of 20.4231 on 1 procs for 1219 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.57888598 -197.579430252 -197.579430252 Force two-norm initial, final = 0.28847 1.93087e-05 Force max component initial, final = 0.2618 1.41104e-05 Final line search alpha, max atom move = 1 1.41104e-05 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.749 | 17.749 | 17.749 | 0.0 | 86.91 Neigh | 1.508 | 1.508 | 1.508 | 0.0 | 7.38 Comm | 0.38747 | 0.38747 | 0.38747 | 0.0 | 1.90 Output | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.00 Modify | 0.018918 | 0.018918 | 0.018918 | 0.0 | 0.09 Other | | 0.7588 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 368 Dangerous builds = 308 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2688930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2688930 -197.62258 -197.62258 -14.957946 34.071068 7.2172948 -86.162201 -197.62258 0 2689000 -197.62351 -197.62351 -1.4364372 -1.1221906 -5.0614841 1.8743633 -197.62351 0 2689100 -197.62354 -197.62354 -1.1102874 0.81072014 0.76466766 -4.9062499 -197.62354 0 2689200 -197.62356 -197.62356 0.29613223 0.54988218 0.079413552 0.25910095 -197.62356 0 2689300 -197.62356 -197.62356 0.031852855 0.038987732 0.023295288 0.033275547 -197.62356 0 2689400 -197.62356 -197.62356 -0.056312908 -0.092676698 -0.093207235 0.016945209 -197.62356 0 2689500 -197.62356 -197.62356 0.067347615 0.074490043 0.063543075 0.064009727 -197.62356 0 2689600 -197.62356 -197.62356 0.022577378 0.029789923 0.029971512 0.0079706987 -197.62356 0 2689700 -197.62356 -197.62356 -0.018640453 -0.018519611 -0.0024833264 -0.034918421 -197.62356 0 2689800 -197.62356 -197.62356 0.0025538599 0.0036806246 0.0011236675 0.0028572876 -197.62356 0 2689900 -197.62356 -197.62356 -7.2320341e-05 -9.1053304e-05 -3.5029069e-05 -9.0878649e-05 -197.62356 0 2690000 -197.62356 -197.62356 -2.1284695e-07 -9.2469312e-07 -7.072473e-07 9.9339957e-07 -197.62356 0 2690064 -197.62356 -197.62356 -1.0201877e-08 2.0584858e-08 -1.7437048e-09 -4.9446783e-08 -197.62356 0 Loop time of 18.5642 on 1 procs for 1134 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.622583 -197.62356382 -197.62356382 Force two-norm initial, final = 0.384924 2.22624e-10 Force max component initial, final = 0.351797 2.01909e-10 Final line search alpha, max atom move = 1 2.01909e-10 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.223 | 16.223 | 16.223 | 0.0 | 87.39 Neigh | 1.213 | 1.213 | 1.213 | 0.0 | 6.53 Comm | 0.29308 | 0.29308 | 0.29308 | 0.0 | 1.58 Output | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.00 Modify | 0.010452 | 0.010452 | 0.010452 | 0.0 | 0.06 Other | | 0.8245 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 268 Dangerous builds = 187 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2690064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2690064 -197.67663 -197.67663 -17.849641 41.798721 9.4265265 -104.77417 -197.67663 0 2690100 -197.67796 -197.67796 14.744223 3.8381875 23.452472 16.942009 -197.67796 0 2690200 -197.67807 -197.67807 -0.46130337 -3.8779687 0.80795073 1.6861078 -197.67807 0 2690300 -197.67811 -197.67811 -0.26593485 -0.43591929 -1.6347571 1.2728718 -197.67811 0 2690400 -197.67812 -197.67812 0.053902354 0.21147529 0.30099402 -0.35076225 -197.67812 0 2690500 -197.67812 -197.67812 -0.19173474 -0.19929114 -0.22114728 -0.1547658 -197.67812 0 2690600 -197.67812 -197.67812 -0.040016352 -0.044120882 -0.042249086 -0.033679088 -197.67812 0 2690700 -197.67812 -197.67812 0.009408458 -0.013111962 0.016444826 0.024892509 -197.67812 0 2690800 -197.67812 -197.67812 -0.025557131 -0.066591836 0.041214157 -0.051293716 -197.67812 0 2690900 -197.67812 -197.67812 4.7479866e-05 0.00019289948 0.0005750211 -0.00062548099 -197.67812 0 2691000 -197.67812 -197.67812 -8.9446736e-07 5.6782576e-07 7.217741e-06 -1.0468969e-05 -197.67812 0 2691100 -197.67812 -197.67812 5.1289946e-07 1.3410707e-06 1.1184363e-06 -9.2080864e-07 -197.67812 0 2691200 -197.67812 -197.67812 -4.2914871e-10 -2.6310055e-09 1.4750162e-09 -1.3145681e-10 -197.67812 0 2691247 -197.67812 -197.67812 -7.6889543e-10 1.2114028e-10 -8.5127192e-10 -1.5765546e-09 -197.67812 0 Loop time of 19.3456 on 1 procs for 1183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.676633097 -197.678122371 -197.678122371 Force two-norm initial, final = 0.468837 7.98589e-12 Force max component initial, final = 0.427712 6.4367e-12 Final line search alpha, max atom move = 1 6.4367e-12 Iterations, force evaluations = 1183 2365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.12 | 17.12 | 17.12 | 0.0 | 88.50 Neigh | 1.1025 | 1.1025 | 1.1025 | 0.0 | 5.70 Comm | 0.32014 | 0.32014 | 0.32014 | 0.0 | 1.65 Output | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.00 Modify | 0.0024657 | 0.0024657 | 0.0024657 | 0.0 | 0.01 Other | | 0.7999 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6953 ave 6953 max 6953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 255 Dangerous builds = 178 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2691247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2691247 -197.73975 -197.73975 -20.952311 47.107317 10.918051 -120.8823 -197.73975 0 2691300 -197.74162 -197.74162 -8.2223478 1.1913479 -16.564536 -9.2938555 -197.74162 0 2691400 -197.74173 -197.74173 -1.0888323 3.228752 -2.5129127 -3.9823362 -197.74173 0 2691500 -197.74176 -197.74176 -0.25298803 1.2567592 -0.20713203 -1.8085913 -197.74176 0 2691600 -197.74177 -197.74177 0.11358301 -0.075046349 0.14801928 0.26777609 -197.74177 0 2691700 -197.74177 -197.74177 -0.10782837 -0.18148689 -0.17915898 0.037160773 -197.74177 0 2691800 -197.74177 -197.74177 0.31881079 0.37432368 0.37487776 0.20723094 -197.74177 0 2691900 -197.74177 -197.74177 -0.010873735 0.031851641 0.03562253 -0.10009538 -197.74177 0 2692000 -197.74177 -197.74177 -0.0033996087 -0.00034524842 -0.0039984433 -0.0058551343 -197.74177 0 2692100 -197.74177 -197.74177 0.00027206042 0.00011767421 0.00020869569 0.00048981137 -197.74177 0 2692200 -197.74177 -197.74177 -7.6395499e-06 -0.00015600425 0.00016505312 -3.1967518e-05 -197.74177 0 2692300 -197.74177 -197.74177 6.9845357e-06 8.0217118e-06 7.9425138e-06 4.9893814e-06 -197.74177 0 2692311 -197.74177 -197.74177 -4.845585e-06 5.6695687e-06 5.5222027e-06 -2.5728527e-05 -197.74177 0 Loop time of 17.3056 on 1 procs for 1064 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.739748726 -197.741768099 -197.741768099 Force two-norm initial, final = 0.539233 1.1258e-07 Force max component initial, final = 0.493364 1.05025e-07 Final line search alpha, max atom move = 1 1.05025e-07 Iterations, force evaluations = 1064 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.599 | 15.599 | 15.599 | 0.0 | 90.14 Neigh | 0.78692 | 0.78692 | 0.78692 | 0.0 | 4.55 Comm | 0.25798 | 0.25798 | 0.25798 | 0.0 | 1.49 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.0021982 | 0.0021982 | 0.0021982 | 0.0 | 0.01 Other | | 0.659 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 199 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 : 2692311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2692311 -197.81021 -197.81021 -24.140183 48.267281 12.486103 -133.17393 -197.81021 0 2692400 -197.81263 -197.81263 -1.341312 -2.7430297 -5.5787793 4.297873 -197.81263 0 2692500 -197.81271 -197.81271 2.594065 2.5476148 2.855637 2.3789432 -197.81271 0 2692600 -197.81272 -197.81272 0.1094432 -0.18176057 -0.16212465 0.67221481 -197.81272 0 2692700 -197.81272 -197.81272 0.51120469 0.49853487 0.60953354 0.42554566 -197.81272 0 2692800 -197.81272 -197.81272 0.053173764 0.039183654 0.045241041 0.075096595 -197.81272 0 2692900 -197.81272 -197.81272 0.019661605 0.012806221 0.01711455 0.029064044 -197.81272 0 2693000 -197.81272 -197.81272 -0.017361607 -0.027298409 -0.02198946 -0.0027969528 -197.81272 0 2693100 -197.81272 -197.81272 -0.003743083 -0.0025498507 -0.0044534373 -0.004225961 -197.81272 0 2693200 -197.81272 -197.81272 -0.0075048504 -0.0094601927 -0.0010608781 -0.01199348 -197.81272 0 2693300 -197.81272 -197.81272 -0.0015437718 -0.0019841471 -0.00059818991 -0.0020489782 -197.81272 0 2693368 -197.81272 -197.81272 4.2727283e-06 -2.4820525e-05 2.9197282e-05 8.4414276e-06 -197.81272 0 Loop time of 17.2002 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.810206521 -197.812720099 -197.812720099 Force two-norm initial, final = 0.589068 3.62272e-06 Force max component initial, final = 0.543401 7.0991e-07 Final line search alpha, max atom move = 0.5 3.54955e-07 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.528 | 15.528 | 15.528 | 0.0 | 90.28 Neigh | 0.79194 | 0.79194 | 0.79194 | 0.0 | 4.60 Comm | 0.23698 | 0.23698 | 0.23698 | 0.0 | 1.38 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.0022779 | 0.0022779 | 0.0022779 | 0.0 | 0.01 Other | | 0.6403 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 204 Dangerous builds = 144 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2693368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2693368 -197.88576 -197.88576 -24.985463 48.161934 17.065501 -140.18383 -197.88576 0 2693400 -197.88812 -197.88812 2.9162308 2.4076812 -4.8125244 11.153535 -197.88812 0 2693500 -197.88851 -197.88851 4.4082519 0.53838368 5.5786265 7.1077456 -197.88851 0 2693600 -197.88861 -197.88861 -1.5777597 -0.13777999 -0.67058374 -3.9249152 -197.88861 0 2693700 -197.88864 -197.88864 -0.38210874 -0.14428458 -0.95006812 -0.051973516 -197.88864 0 2693800 -197.88864 -197.88864 0.13816305 0.22673749 0.32184537 -0.1340937 -197.88864 0 2693900 -197.88864 -197.88864 0.13902731 0.27166907 0.23103469 -0.085621831 -197.88864 0 2694000 -197.88864 -197.88864 0.21204608 0.35635882 0.36545691 -0.085677488 -197.88864 0 2694100 -197.88864 -197.88864 -0.086146124 -0.2583151 -0.23812458 0.23800131 -197.88864 0 2694200 -197.88864 -197.88864 0.066780065 -0.0078394902 -0.0085965399 0.21677623 -197.88864 0 2694300 -197.88864 -197.88864 -0.084907204 -0.061041051 -0.060672197 -0.13300836 -197.88864 0 2694400 -197.88864 -197.88864 0.058199644 0.020740913 0.0088329833 0.14502504 -197.88864 0 2694500 -197.88864 -197.88864 -7.2767535e-05 -0.00080861187 0.00022452588 0.00036578338 -197.88864 0 2694600 -197.88864 -197.88864 -2.6387512e-05 -2.9344215e-05 -2.4334326e-05 -2.5483995e-05 -197.88864 0 2694700 -197.88864 -197.88864 -2.8482972e-05 -1.6449423e-05 -1.7232399e-05 -5.1767096e-05 -197.88864 0 2694800 -197.88864 -197.88864 7.3397072e-06 1.1208336e-05 4.8142634e-06 5.9965225e-06 -197.88864 0 2694900 -197.88864 -197.88864 5.940039e-10 -6.6815094e-09 4.7711946e-09 3.6923265e-09 -197.88864 0 2694980 -197.88864 -197.88864 1.7388096e-09 2.3929416e-09 1.1715441e-09 1.6519431e-09 -197.88864 0 Loop time of 26.323 on 1 procs for 1612 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.885763959 -197.88863736 -197.88863736 Force two-norm initial, final = 0.61816 1.57654e-11 Force max component initial, final = 0.571851 9.75626e-12 Final line search alpha, max atom move = 1 9.75626e-12 Iterations, force evaluations = 1612 3222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.651 | 23.651 | 23.651 | 0.0 | 89.85 Neigh | 1.342 | 1.342 | 1.342 | 0.0 | 5.10 Comm | 0.3951 | 0.3951 | 0.3951 | 0.0 | 1.50 Output | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.00 Modify | 0.0035727 | 0.0035727 | 0.0035727 | 0.0 | 0.01 Other | | 0.93 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43178 ave 43178 max 43178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43178 Ave neighs/atom = 372.224 Neighbor list builds = 321 Dangerous builds = 245 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2694980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2694980 -197.96357 -197.96357 -26.134924 43.903231 19.817041 -142.12504 -197.96357 0 2695000 -197.96606 -197.96606 -12.20989 -21.747916 -5.7165416 -9.1652111 -197.96606 0 2695100 -197.96655 -197.96655 -2.9302554 -3.6908966 -2.1375857 -2.9622839 -197.96655 0 2695200 -197.96662 -197.96662 0.4394666 1.9757931 -1.5385428 0.88114945 -197.96662 0 2695300 -197.96663 -197.96663 0.76525982 1.6479593 0.32578395 0.32203627 -197.96663 0 2695400 -197.96664 -197.96664 -0.12993912 -0.10512516 -0.20084586 -0.083846341 -197.96664 0 2695500 -197.96664 -197.96664 -0.16668973 -0.26947382 -0.25466668 0.024071306 -197.96664 0 2695600 -197.96664 -197.96664 -0.14579816 -0.2282545 -0.23264584 0.023505866 -197.96664 0 2695700 -197.96664 -197.96664 -0.054126443 -0.077516885 -0.074699767 -0.010162678 -197.96664 0 2695800 -197.96664 -197.96664 -0.02818226 -0.071985398 -0.073497341 0.060935958 -197.96664 0 2695900 -197.96664 -197.96664 -0.12263256 -0.1516715 -0.24246103 0.026234864 -197.96664 0 2696000 -197.96664 -197.96664 0.093164827 0.13028997 0.13498873 0.014215782 -197.96664 0 2696100 -197.96664 -197.96664 0.12440846 0.23449342 0.046850352 0.091881624 -197.96664 0 2696200 -197.96664 -197.96664 0.00080316577 0.0047857275 -0.001249733 -0.0011264972 -197.96664 0 2696300 -197.96664 -197.96664 -4.740969e-05 0.0018540998 -0.0017494216 -0.00024690728 -197.96664 0 2696400 -197.96664 -197.96664 0.00044655266 -0.00047120413 0.00051626992 0.0012945922 -197.96664 0 2696426 -197.96664 -197.96664 -1.8738201e-06 -5.7111982e-06 4.4290252e-06 -4.3392872e-06 -197.96664 0 Loop time of 23.537 on 1 procs for 1446 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.963567887 -197.966637152 -197.966637152 Force two-norm initial, final = 0.621904 1.01439e-06 Force max component initial, final = 0.579616 2.03758e-07 Final line search alpha, max atom move = 0.5 1.01879e-07 Iterations, force evaluations = 1446 2891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.04 | 21.04 | 21.04 | 0.0 | 89.39 Neigh | 1.0849 | 1.0849 | 1.0849 | 0.0 | 4.61 Comm | 0.41713 | 0.41713 | 0.41713 | 0.0 | 1.77 Output | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.00 Modify | 0.003114 | 0.003114 | 0.003114 | 0.0 | 0.01 Other | | 0.9912 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 291 Dangerous builds = 223 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2696426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2696426 -198.04034 -198.04034 -25.234845 35.677605 25.290156 -136.6723 -198.04034 0 2696500 -198.04301 -198.04301 -5.0643095 -13.374733 -4.6330982 2.8149031 -198.04301 0 2696600 -198.04319 -198.04319 1.6505297 3.2010223 3.9401002 -2.1895334 -198.04319 0 2696700 -198.04325 -198.04325 0.5952117 0.61668349 0.32782177 0.84112986 -198.04325 0 2696800 -198.04328 -198.04328 -0.98864357 -1.482257 -1.9037491 0.42007533 -198.04328 0 2696900 -198.04328 -198.04328 0.27854454 0.5515712 0.057917485 0.22614494 -198.04328 0 2697000 -198.04328 -198.04328 0.1212369 0.20558332 0.19606695 -0.037939564 -198.04328 0 2697100 -198.04328 -198.04328 0.092164022 0.15206734 0.17652703 -0.052102308 -198.04328 0 2697200 -198.04328 -198.04328 0.060540228 0.11783063 0.10735495 -0.043564899 -198.04328 0 2697300 -198.04328 -198.04328 -0.015914311 -0.16791751 0.071374146 0.048800429 -198.04328 0 2697400 -198.04328 -198.04328 0.039628283 0.10216227 0.062334276 -0.045611698 -198.04328 0 2697500 -198.04328 -198.04328 0.18397872 0.32073333 0.18375126 0.047451573 -198.04328 0 2697600 -198.04328 -198.04328 0.075250198 0.1286929 0.12854797 -0.031490271 -198.04328 0 2697700 -198.04328 -198.04328 0.047340103 0.091910477 0.10027073 -0.050160895 -198.04328 0 2697800 -198.04328 -198.04328 -0.074103442 -0.10145698 -0.10320538 -0.017647966 -198.04328 0 2697900 -198.04328 -198.04328 -0.047813483 -0.052361541 -0.089796486 -0.0012824212 -198.04328 0 2698000 -198.04328 -198.04328 0.0075786072 0.010033031 0.013110688 -0.00040789723 -198.04328 0 2698100 -198.04328 -198.04328 0.013446959 0.016333981 0.013352041 0.010654855 -198.04328 0 2698200 -198.04328 -198.04328 -0.0020800526 -0.0026083888 -0.0026309692 -0.0010007997 -198.04328 0 2698300 -198.04328 -198.04328 -0.00046642008 -0.00070985962 -0.0007203156 3.0914983e-05 -198.04328 0 2698400 -198.04328 -198.04328 -0.0010852673 -0.0011898156 0.00045884088 -0.0025248271 -198.04328 0 2698500 -198.04328 -198.04328 -8.6255394e-06 0.00095076691 -0.0002654576 -0.00071118593 -198.04328 0 2698530 -198.04328 -198.04328 2.174924e-05 -6.8961481e-05 0.00010350247 3.0706727e-05 -198.04328 0 Loop time of 34.0698 on 1 procs for 2104 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.04033516 -198.043282672 -198.043282672 Force two-norm initial, final = 0.59495 2.74522e-06 Force max component initial, final = 0.557221 5.83485e-07 Final line search alpha, max atom move = 0.5 2.91742e-07 Iterations, force evaluations = 2104 4207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.385 | 30.385 | 30.385 | 0.0 | 89.18 Neigh | 1.614 | 1.614 | 1.614 | 0.0 | 4.74 Comm | 0.53325 | 0.53325 | 0.53325 | 0.0 | 1.57 Output | 0.0091376 | 0.0091376 | 0.0091376 | 0.0 | 0.03 Modify | 0.0044434 | 0.0044434 | 0.0044434 | 0.0 | 0.01 Other | | 1.524 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6935 ave 6935 max 6935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 398 Dangerous builds = 312 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2698530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2698530 -198.11214 -198.11214 -22.64569 24.606691 32.98765 -125.53141 -198.11214 0 2698600 -198.11449 -198.11449 -2.0720759 2.2297636 -6.9519499 -1.4940413 -198.11449 0 2698700 -198.11466 -198.11466 3.6713504 2.4945699 -0.41466503 8.9341462 -198.11466 0 2698800 -198.11471 -198.11471 0.097294893 0.92340016 -0.41422139 -0.2172941 -198.11471 0 2698900 -198.11471 -198.11471 -0.022945203 0.029802631 0.01113213 -0.10977037 -198.11471 0 2699000 -198.11471 -198.11471 -0.25564718 -0.15356678 -0.089523146 -0.52385161 -198.11471 0 2699100 -198.11471 -198.11471 -0.28223986 -0.12112854 -0.16726036 -0.55833068 -198.11471 0 2699200 -198.11471 -198.11471 -0.066987117 -0.17940347 0.013889909 -0.035447789 -198.11471 0 2699300 -198.11471 -198.11471 -0.073482322 -0.13767301 -0.1987926 0.11601864 -198.11471 0 2699400 -198.11471 -198.11471 -0.031631676 -0.16706388 -0.14100647 0.21317532 -198.11471 0 2699500 -198.11471 -198.11471 -0.10069073 -0.075284182 -0.083888437 -0.14289958 -198.11471 0 2699600 -198.11471 -198.11471 0.0033166463 -0.036384612 0.014249044 0.032085507 -198.11471 0 2699700 -198.11471 -198.11471 0.027342864 0.045168191 0.024134736 0.012725664 -198.11471 0 2699800 -198.11471 -198.11471 0.0003131271 0.00049468529 0.00044957746 -4.8814373e-06 -198.11471 0 2699900 -198.11471 -198.11471 2.8686353e-05 2.9458173e-05 6.0854941e-05 -4.254055e-06 -198.11471 0 2699938 -198.11471 -198.11471 -6.6220591e-09 2.8185381e-07 -3.8242842e-07 8.0708438e-08 -198.11471 0 Loop time of 22.6814 on 1 procs for 1408 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.112141345 -198.114714975 -198.114714975 Force two-norm initial, final = 0.547789 3.59856e-08 Force max component initial, final = 0.511727 7.12425e-09 Final line search alpha, max atom move = 0.5 3.56213e-09 Iterations, force evaluations = 1408 2815 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.364 | 20.364 | 20.364 | 0.0 | 89.78 Neigh | 0.99745 | 0.99745 | 0.99745 | 0.0 | 4.40 Comm | 0.34039 | 0.34039 | 0.34039 | 0.0 | 1.50 Output | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.00 Modify | 0.011075 | 0.011075 | 0.011075 | 0.0 | 0.05 Other | | 0.9681 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 253 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2699938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2699938 -198.17503 -198.17503 -17.593072 11.831575 40.367174 -104.97796 -198.17503 0 2700000 -198.1768 -198.1768 1.9694021 -7.6611239 5.4139872 8.1553429 -198.1768 0 2700100 -198.17691 -198.17691 -0.19534862 -0.64976855 -0.84355353 0.90727621 -198.17691 0 2700200 -198.17694 -198.17694 0.16960171 -0.33680026 0.31411355 0.53149184 -198.17694 0 2700300 -198.17695 -198.17695 1.6042865 2.0745554 1.8287105 0.90959353 -198.17695 0 2700400 -198.17695 -198.17695 0.30365085 0.15796886 0.1015383 0.65144539 -198.17695 0 2700500 -198.17695 -198.17695 0.52353969 0.28368889 0.36178934 0.92514085 -198.17695 0 2700600 -198.17695 -198.17695 0.041857314 0.070652056 0.13569286 -0.080772975 -198.17695 0 2700700 -198.17695 -198.17695 -0.020069752 -0.013785145 -0.027362059 -0.019062051 -198.17695 0 2700800 -198.17695 -198.17695 0.0027456268 0.0091470405 -0.0037824414 0.0028722813 -198.17695 0 2700900 -198.17695 -198.17695 0.00057269493 0.00035559881 5.838076e-05 0.0013041052 -198.17695 0 2701000 -198.17695 -198.17695 0.00016982984 0.00024137613 8.5802266e-05 0.00018231112 -198.17695 0 2701030 -198.17695 -198.17695 -1.3260511e-06 -1.3163757e-05 -2.0362226e-05 2.9547829e-05 -198.17695 0 Loop time of 17.8384 on 1 procs for 1092 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.175025324 -198.176947105 -198.176947105 Force two-norm initial, final = 0.469113 1.04199e-06 Force max component initial, final = 0.427859 2.00759e-07 Final line search alpha, max atom move = 0.5 1.0038e-07 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.652 | 15.652 | 15.652 | 0.0 | 87.74 Neigh | 1.1919 | 1.1919 | 1.1919 | 0.0 | 6.68 Comm | 0.36781 | 0.36781 | 0.36781 | 0.0 | 2.06 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0022557 | 0.0022557 | 0.0022557 | 0.0 | 0.01 Other | | 0.6237 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 274 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2701030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2701030 -198.22527 -198.22527 -15.025859 -5.8423935 45.780286 -85.015469 -198.22527 0 2701100 -198.22647 -198.22647 -3.5604238 -5.7637343 -3.993239 -0.92429819 -198.22647 0 2701200 -198.22653 -198.22653 -1.5070791 -2.5544723 -0.028079632 -1.9386855 -198.22653 0 2701300 -198.22654 -198.22654 0.6311216 0.76597429 0.46134845 0.66604207 -198.22654 0 2701400 -198.22654 -198.22654 0.076192131 0.016713536 0.11834337 0.093519483 -198.22654 0 2701500 -198.22654 -198.22654 -0.22286458 -0.055472656 -0.15366459 -0.45945648 -198.22654 0 2701600 -198.22654 -198.22654 -0.026078873 -0.10207452 -0.052641355 0.076479259 -198.22654 0 2701700 -198.22654 -198.22654 -0.046220195 -0.057493922 -0.069147224 -0.012019439 -198.22654 0 2701800 -198.22654 -198.22654 -0.004133647 0.016331002 -0.0051404339 -0.023591509 -198.22654 0 2701900 -198.22654 -198.22654 -0.00014578343 -0.00075060454 0.0002127322 0.00010052204 -198.22654 0 2702000 -198.22654 -198.22654 -1.2517692e-05 -0.00033743182 1.6190136e-05 0.00028368861 -198.22654 0 2702100 -198.22654 -198.22654 -1.0870583e-05 -1.1917114e-05 -1.0040757e-05 -1.0653878e-05 -198.22654 0 2702200 -198.22654 -198.22654 -3.1294188e-07 -2.0947576e-07 -3.9727328e-07 -3.3207659e-07 -198.22654 0 2702300 -198.22654 -198.22654 -3.7180253e-08 2.6431931e-08 -2.8596066e-08 -1.0937662e-07 -198.22654 0 2702400 -198.22654 -198.22654 -9.7636397e-10 -2.8559993e-10 -2.7542956e-09 1.1080362e-10 -198.22654 0 2702500 -198.22654 -198.22654 1.5391318e-09 1.4588219e-09 -1.0058265e-09 4.1643999e-09 -198.22654 0 2702600 -198.22654 -198.22654 -7.047363e-10 -1.3583555e-09 -1.3563729e-10 -6.202161e-10 -198.22654 0 2702700 -198.22654 -198.22654 1.832663e-09 2.5278474e-09 4.3968267e-10 2.5304588e-09 -198.22654 0 2702800 -198.22654 -198.22654 -3.1762166e-11 -4.594834e-10 5.7691858e-11 3.0650505e-10 -198.22654 0 2702884 -198.22654 -198.22654 -1.931595e-10 -1.2451021e-10 -4.042132e-10 -5.0755083e-11 -198.22654 0 Loop time of 29.1006 on 1 procs for 1854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.225273903 -198.226541537 -198.226541537 Force two-norm initial, final = 0.400339 2.81849e-12 Force max component initial, final = 0.346438 1.64656e-12 Final line search alpha, max atom move = 1 1.64656e-12 Iterations, force evaluations = 1854 3707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.591 | 26.591 | 26.591 | 0.0 | 91.38 Neigh | 0.79197 | 0.79197 | 0.79197 | 0.0 | 2.72 Comm | 0.48828 | 0.48828 | 0.48828 | 0.0 | 1.68 Output | 0.013043 | 0.013043 | 0.013043 | 0.0 | 0.04 Modify | 0.003875 | 0.003875 | 0.003875 | 0.0 | 0.01 Other | | 1.212 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 169 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 : 2702884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2702884 -198.26053 -198.26053 -9.2408457 -21.60001 50.102993 -56.22552 -198.26053 0 2702900 -198.261 -198.261 6.7219278 7.624023 7.1368884 5.4048719 -198.261 0 2703000 -198.26114 -198.26114 -1.1971277 -1.8276732 0.5752449 -2.3389549 -198.26114 0 2703100 -198.26116 -198.26116 0.2973063 -0.73760389 0.7771568 0.85236599 -198.26116 0 2703200 -198.26116 -198.26116 0.52554572 0.45221384 0.21540247 0.90902086 -198.26116 0 2703300 -198.26117 -198.26117 -0.040742804 -0.086546264 -0.099088372 0.063406224 -198.26117 0 2703400 -198.26117 -198.26117 -0.031185208 -0.010086044 -0.078078413 -0.0053911671 -198.26117 0 2703500 -198.26117 -198.26117 -0.089343128 -0.17996698 -0.12393523 0.035872827 -198.26117 0 2703600 -198.26117 -198.26117 0.026548082 0.056823077 0.015684693 0.0071364767 -198.26117 0 2703700 -198.26117 -198.26117 -0.00036938115 -0.0025422171 -0.0013034325 0.0027375061 -198.26117 0 2703800 -198.26117 -198.26117 0.0022298986 0.0067171741 0.0020182711 -0.0020457496 -198.26117 0 2703900 -198.26117 -198.26117 -8.1971998e-05 -0.00069055588 0.0014604306 -0.0010157907 -198.26117 0 2704000 -198.26117 -198.26117 1.1104023e-06 -2.2249228e-05 2.3699841e-05 1.8805936e-06 -198.26117 0 2704100 -198.26117 -198.26117 6.4249631e-08 -2.911507e-08 1.2818348e-07 9.3680483e-08 -198.26117 0 2704200 -198.26117 -198.26117 1.6024778e-08 2.1182952e-08 4.0055574e-08 -1.3164193e-08 -198.26117 0 2704300 -198.26117 -198.26117 6.0979842e-09 6.9418553e-09 4.9798164e-09 6.3722809e-09 -198.26117 0 2704335 -198.26117 -198.26117 3.167249e-09 4.993296e-09 2.9206556e-09 1.5877953e-09 -198.26117 0 Loop time of 22.8138 on 1 procs for 1451 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.260532321 -198.261166935 -198.261166935 Force two-norm initial, final = 0.322968 2.44808e-11 Force max component initial, final = 0.229087 2.03455e-11 Final line search alpha, max atom move = 1 2.03455e-11 Iterations, force evaluations = 1451 2902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.003 | 21.003 | 21.003 | 0.0 | 92.06 Neigh | 0.51023 | 0.51023 | 0.51023 | 0.0 | 2.24 Comm | 0.30546 | 0.30546 | 0.30546 | 0.0 | 1.34 Output | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.00 Modify | 0.0030224 | 0.0030224 | 0.0030224 | 0.0 | 0.01 Other | | 0.9909 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6926 ave 6926 max 6926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 158 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2704335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2704335 -198.27986 -198.27986 -4.4891181 -36.202703 52.754296 -30.018947 -198.27986 0 2704400 -198.28009 -198.28009 -0.28579961 -0.4782764 -0.56344901 0.18432658 -198.28009 0 2704500 -198.2801 -198.2801 0.31331151 0.007437015 -0.076616955 1.0091145 -198.2801 0 2704600 -198.2801 -198.2801 0.28331813 0.078986663 0.10114105 0.66982666 -198.2801 0 2704700 -198.2801 -198.2801 -0.40558145 -0.86260857 -0.77043717 0.41630138 -198.2801 0 2704800 -198.2801 -198.2801 -0.12039298 -0.042921883 -0.082333643 -0.23592342 -198.2801 0 2704900 -198.2801 -198.2801 -0.13541004 -0.07327006 -0.064867905 -0.26809216 -198.2801 0 2705000 -198.2801 -198.2801 -0.1601163 -0.067938951 -0.064375406 -0.34803454 -198.2801 0 2705100 -198.2801 -198.2801 0.26308263 0.4244409 0.40909439 -0.044287406 -198.2801 0 2705200 -198.2801 -198.2801 0.081679212 0.14818349 0.14728763 -0.050433489 -198.2801 0 2705300 -198.2801 -198.2801 0.075042036 0.15886612 0.15441666 -0.088156669 -198.2801 0 2705400 -198.2801 -198.2801 -0.0038584604 0.0083044299 0.0079331985 -0.02781301 -198.2801 0 2705500 -198.2801 -198.2801 -0.000487541 6.5848721e-05 -0.00028744603 -0.0012410257 -198.2801 0 2705600 -198.2801 -198.2801 -0.0003348891 0.00029099491 -0.00073247674 -0.00056318546 -198.2801 0 2705700 -198.2801 -198.2801 1.4183491e-06 4.1803238e-05 -3.170191e-05 -5.8462807e-06 -198.2801 0 2705789 -198.2801 -198.2801 1.3876166e-09 3.671883e-09 1.1067234e-09 -6.1575666e-10 -198.2801 0 Loop time of 22.6945 on 1 procs for 1454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.279855807 -198.280104496 -198.280104496 Force two-norm initial, final = 0.289226 8.50313e-10 Force max component initial, final = 0.214923 2.15257e-10 Final line search alpha, max atom move = 0.5 1.07628e-10 Iterations, force evaluations = 1454 2908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.109 | 21.109 | 21.109 | 0.0 | 93.01 Neigh | 0.4256 | 0.4256 | 0.4256 | 0.0 | 1.88 Comm | 0.25894 | 0.25894 | 0.25894 | 0.0 | 1.14 Output | 0.00064468 | 0.00064468 | 0.00064468 | 0.0 | 0.00 Modify | 0.0030112 | 0.0030112 | 0.0030112 | 0.0 | 0.01 Other | | 0.897 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43210 ave 43210 max 43210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43210 Ave neighs/atom = 372.5 Neighbor list builds = 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 : 2705789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2705789 -198.28423 -198.28423 -4.0956524 -54.79787 55.081893 -12.57098 -198.28423 0 2705800 -198.28432 -198.28432 -2.6935337 -4.581076 -2.8078544 -0.69167066 -198.28432 0 2705900 -198.28433 -198.28433 -0.37810536 -0.48775685 -0.49417249 -0.15238673 -198.28433 0 2706000 -198.28433 -198.28433 -0.25815495 -0.46107937 -0.44215902 0.12877354 -198.28433 0 2706100 -198.28433 -198.28433 -0.19477754 -0.40760509 -0.39462555 0.21789801 -198.28433 0 2706200 -198.28433 -198.28433 0.012867653 0.021895616 0.021557477 -0.0048501342 -198.28433 0 2706300 -198.28433 -198.28433 -0.077396677 -0.13406013 0.0023058188 -0.10043572 -198.28433 0 2706400 -198.28433 -198.28433 0.019414022 0.031678236 0.011165679 0.015398149 -198.28433 0 2706500 -198.28433 -198.28433 -0.0013943323 0.013771639 0.010079864 -0.028034499 -198.28433 0 2706600 -198.28433 -198.28433 0.0052225233 0.0076960737 0.0044796638 0.0034918324 -198.28433 0 2706700 -198.28433 -198.28433 -0.00024847771 -0.00090816701 0.001449576 -0.0012868421 -198.28433 0 2706800 -198.28433 -198.28433 -0.00039825666 -0.0014976237 0.00093270559 -0.00062985188 -198.28433 0 2706900 -198.28433 -198.28433 -3.6290136e-05 -0.00014866953 0.0004391537 -0.00039935457 -198.28433 0 2706902 -198.28433 -198.28433 -2.017528e-07 8.0493092e-07 -2.8703441e-06 1.4601548e-06 -198.28433 0 Loop time of 17.1077 on 1 procs for 1113 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 = -198.284230094 -198.284327792 -198.284327792 Force two-norm initial, final = 0.320717 2.17052e-07 Force max component initial, final = 0.224374 6.03739e-08 Final line search alpha, max atom move = 0.5 3.0187e-08 Iterations, force evaluations = 1113 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.044 | 16.044 | 16.044 | 0.0 | 93.78 Neigh | 0.093206 | 0.093206 | 0.093206 | 0.0 | 0.54 Comm | 0.27156 | 0.27156 | 0.27156 | 0.0 | 1.59 Output | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.00 Modify | 0.0023198 | 0.0023198 | 0.0023198 | 0.0 | 0.01 Other | | 0.6956 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2706902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2706902 -198.27629 -198.27629 3.5374064 -62.582059 56.809942 16.384337 -198.27629 0 2707000 -198.27642 -198.27642 0.13590271 0.27791484 0.11178461 0.018008685 -198.27642 0 2707100 -198.27642 -198.27642 0.10784685 -0.080746937 0.49641124 -0.092123759 -198.27642 0 2707200 -198.27642 -198.27642 0.027464912 0.013557603 0.022492613 0.046344522 -198.27642 0 2707300 -198.27642 -198.27642 4.2526967e-05 -7.4773541e-05 0.00017158347 3.0770968e-05 -198.27642 0 2707400 -198.27642 -198.27642 0.0001340026 -5.2901712e-05 6.5346013e-05 0.00038956349 -198.27642 0 2707415 -198.27642 -198.27642 -8.9255132e-05 -4.7261011e-05 -3.2962248e-05 -0.00018754214 -198.27642 0 Loop time of 8.06465 on 1 procs for 513 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.276287984 -198.276420675 -198.276420675 Force two-norm initial, final = 0.350916 1.27279e-06 Force max component initial, final = 0.254916 7.63888e-07 Final line search alpha, max atom move = 1 7.63888e-07 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5708 | 7.5708 | 7.5708 | 0.0 | 93.88 Neigh | 0.11057 | 0.11057 | 0.11057 | 0.0 | 1.37 Comm | 0.093922 | 0.093922 | 0.093922 | 0.0 | 1.16 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.0010927 | 0.0010927 | 0.0010927 | 0.0 | 0.01 Other | | 0.288 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 2707415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2707415 -198.25939 -198.25939 4.6351173 -69.870412 56.231376 27.544388 -198.25939 0 2707500 -198.25963 -198.25963 1.1085038 1.5342305 3.1105586 -1.3192776 -198.25963 0 2707600 -198.25963 -198.25963 -0.15281138 -0.026285437 -0.04421929 -0.3879294 -198.25963 0 2707700 -198.25963 -198.25963 -0.23110442 -0.078496759 -0.088009033 -0.52680748 -198.25963 0 2707800 -198.25963 -198.25963 0.016302473 0.077511992 0.022806494 -0.051411069 -198.25963 0 2707900 -198.25963 -198.25963 -0.11691606 -0.14831805 -0.083805196 -0.11862493 -198.25963 0 2708000 -198.25963 -198.25963 -0.04135852 -0.045159462 -0.032992344 -0.045923753 -198.25963 0 2708100 -198.25963 -198.25963 0.002374265 0.0012936905 0.0062160448 -0.00038694029 -198.25963 0 2708200 -198.25963 -198.25963 0.00017720172 0.00032802869 3.7283181e-05 0.00016629328 -198.25963 0 2708248 -198.25963 -198.25963 -1.9080992e-07 2.3360307e-07 -5.0816412e-07 -2.9786871e-07 -198.25963 0 Loop time of 13.0738 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.259385551 -198.259633875 -198.259633875 Force two-norm initial, final = 0.382976 8.12475e-09 Force max component initial, final = 0.284611 2.20545e-09 Final line search alpha, max atom move = 0.5 1.10273e-09 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.203 | 12.203 | 12.203 | 0.0 | 93.34 Neigh | 0.20152 | 0.20152 | 0.20152 | 0.0 | 1.54 Comm | 0.15273 | 0.15273 | 0.15273 | 0.0 | 1.17 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.013935 | 0.013935 | 0.013935 | 0.0 | 0.11 Other | | 0.502 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 2708248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2708248 -198.23731 -198.23731 5.0746718 -67.634976 47.396073 35.462918 -198.23731 0 2708300 -198.23762 -198.23762 1.5792405 -2.2840494 1.6659113 5.3558594 -198.23762 0 2708400 -198.23764 -198.23764 -0.51035811 1.1215554 -1.5671972 -1.0854325 -198.23764 0 2708500 -198.23764 -198.23764 0.066774729 0.043508113 0.061669004 0.095147069 -198.23764 0 2708600 -198.23764 -198.23764 0.027577608 -0.050956709 0.040853872 0.092835661 -198.23764 0 2708700 -198.23764 -198.23764 2.8098834e-05 -0.0034818177 -0.024673274 0.028239389 -198.23764 0 2708800 -198.23764 -198.23764 0.00065489496 0.00095242948 0.00045751087 0.00055474454 -198.23764 0 2708900 -198.23764 -198.23764 -1.7014644e-05 4.2338143e-05 -2.9458763e-05 -6.3923312e-05 -198.23764 0 2709000 -198.23764 -198.23764 2.8478134e-09 -1.3378028e-08 1.7783791e-08 4.1376775e-09 -198.23764 0 2709100 -198.23764 -198.23764 -6.2025532e-09 1.4975003e-09 -9.5653172e-09 -1.0539843e-08 -198.23764 0 2709120 -198.23764 -198.23764 1.4936967e-10 -9.7242378e-09 4.5739874e-09 5.5983594e-09 -198.23764 0 Loop time of 13.7192 on 1 procs for 872 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.237312678 -198.237640985 -198.237640985 Force two-norm initial, final = 0.36753 5.11843e-11 Force max component initial, final = 0.275516 3.96303e-11 Final line search alpha, max atom move = 1 3.96303e-11 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.553 | 12.553 | 12.553 | 0.0 | 91.50 Neigh | 0.3361 | 0.3361 | 0.3361 | 0.0 | 2.45 Comm | 0.23043 | 0.23043 | 0.23043 | 0.0 | 1.68 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.0017667 | 0.0017667 | 0.0017667 | 0.0 | 0.01 Other | | 0.5977 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 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 : 2709120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2709120 -198.2136 -198.2136 8.2213076 -60.283849 42.398772 42.549 -198.2136 0 2709200 -198.21395 -198.21395 -1.7988063 -0.21323645 -2.3049285 -2.8782539 -198.21395 0 2709300 -198.21395 -198.21395 0.54063377 0.38165199 0.35513668 0.88511263 -198.21395 0 2709400 -198.21396 -198.21396 -0.016308948 -0.072990826 -0.10475221 0.12881619 -198.21396 0 2709500 -198.21396 -198.21396 -0.053267962 -0.16243795 -0.035576251 0.038210314 -198.21396 0 2709600 -198.21396 -198.21396 -0.0012668366 0.0011703085 -0.0012783174 -0.003692501 -198.21396 0 2709700 -198.21396 -198.21396 -0.0016059313 -0.0070926846 0.00057123471 0.0017036561 -198.21396 0 2709800 -198.21396 -198.21396 -0.0045084877 -0.00035365251 -0.0049667583 -0.0082050524 -198.21396 0 2709851 -198.21396 -198.21396 -7.6469499e-06 2.5844037e-05 -7.5693281e-05 2.6908394e-05 -198.21396 0 Loop time of 11.6592 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.213600778 -198.213956345 -198.213956345 Force two-norm initial, final = 0.348419 1.94626e-06 Force max component initial, final = 0.245584 3.91819e-07 Final line search alpha, max atom move = 0.5 1.9591e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.724 | 10.724 | 10.724 | 0.0 | 91.98 Neigh | 0.28782 | 0.28782 | 0.28782 | 0.0 | 2.47 Comm | 0.17606 | 0.17606 | 0.17606 | 0.0 | 1.51 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0015087 | 0.0015087 | 0.0015087 | 0.0 | 0.01 Other | | 0.4694 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6944 ave 6944 max 6944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 2709851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2709851 -198.23096 -198.23096 -4.2684867 1.1471047 12.127757 -26.080322 -198.23096 0 2709900 -198.23109 -198.23109 -0.84030306 -2.1771502 -1.0120471 0.66828807 -198.23109 0 2710000 -198.2311 -198.2311 0.72291543 -0.1133082 0.49034869 1.7917058 -198.2311 0 2710100 -198.2311 -198.2311 -0.41419352 -0.72094964 -0.81572517 0.29409425 -198.2311 0 2710200 -198.2311 -198.2311 -0.23640436 -0.45496795 -0.395115 0.14086986 -198.2311 0 2710300 -198.2311 -198.2311 0.0012776589 0.0096915327 -0.0064622715 0.00060371551 -198.2311 0 2710400 -198.2311 -198.2311 -0.00025397518 0.00068173776 -0.0023027659 0.00085910265 -198.2311 0 2710500 -198.2311 -198.2311 0.00082093702 0.002366524 0.00034608651 -0.00024979942 -198.2311 0 2710600 -198.2311 -198.2311 3.9044101e-06 3.3538731e-06 4.322665e-06 4.0366921e-06 -198.2311 0 2710616 -198.2311 -198.2311 -8.1155924e-08 -1.7831321e-07 -3.4563048e-07 2.8047592e-07 -198.2311 0 Loop time of 12.2245 on 1 procs for 765 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 = -198.230959713 -198.231103273 -198.231103273 Force two-norm initial, final = 0.119769 1.94502e-08 Force max component initial, final = 0.106253 5.20571e-09 Final line search alpha, max atom move = 0.5 2.60286e-09 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.063 | 11.063 | 11.063 | 0.0 | 90.50 Neigh | 0.45129 | 0.45129 | 0.45129 | 0.0 | 3.69 Comm | 0.19792 | 0.19792 | 0.19792 | 0.0 | 1.62 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0015655 | 0.0015655 | 0.0015655 | 0.0 | 0.01 Other | | 0.5103 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 96 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 : 2710616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2710616 -198.20951 -198.20951 6.9568951 -51.145613 36.007467 36.008831 -198.20951 0 2710700 -198.20977 -198.20977 -0.79236879 -0.47297133 -1.477986 -0.42614905 -198.20977 0 2710800 -198.20978 -198.20978 1.064852 0.54833246 1.4009187 1.2453049 -198.20978 0 2710900 -198.20979 -198.20979 0.00030918806 0.007210664 -0.017273988 0.010990888 -198.20979 0 2711000 -198.20979 -198.20979 0.0067600824 0.0058056137 0.015483927 -0.0010092941 -198.20979 0 2711100 -198.20979 -198.20979 -0.00013789801 0.00019441254 -7.3173742e-05 -0.00053493284 -198.20979 0 2711200 -198.20979 -198.20979 -0.00029795739 -0.00076492975 0.00072112365 -0.00085006605 -198.20979 0 2711300 -198.20979 -198.20979 -1.8158872e-06 3.9604045e-06 -3.912624e-06 -5.495442e-06 -198.20979 0 2711379 -198.20979 -198.20979 6.3403837e-08 1.5792382e-07 -7.5016655e-09 3.9789356e-08 -198.20979 0 Loop time of 12.2019 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.20951411 -198.209786117 -198.209786117 Force two-norm initial, final = 0.295667 2.6291e-09 Force max component initial, final = 0.208363 6.43591e-10 Final line search alpha, max atom move = 1 6.43591e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.055 | 11.055 | 11.055 | 0.0 | 90.60 Neigh | 0.42798 | 0.42798 | 0.42798 | 0.0 | 3.51 Comm | 0.25215 | 0.25215 | 0.25215 | 0.0 | 2.07 Output | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.00 Modify | 0.0015931 | 0.0015931 | 0.0015931 | 0.0 | 0.01 Other | | 0.4651 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 2711379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2711379 -198.19194 -198.19194 6.2817215 -40.134489 27.172005 31.807649 -198.19194 0 2711400 -198.1921 -198.1921 -0.77876511 0.51189734 -1.0664101 -1.7817825 -198.1921 0 2711500 -198.19212 -198.19212 0.2994346 0.7538507 0.34005508 -0.19560199 -198.19212 0 2711600 -198.19213 -198.19213 -0.12406171 -0.11005235 -0.086779259 -0.17535353 -198.19213 0 2711700 -198.19213 -198.19213 0.0018968781 -0.015171553 0.0091333932 0.011728794 -198.19213 0 2711800 -198.19213 -198.19213 0.0039092328 0.0015231576 0.0012231153 0.0089814256 -198.19213 0 2711900 -198.19213 -198.19213 0.016413704 0.0031963945 0.019798786 0.02624593 -198.19213 0 2712000 -198.19213 -198.19213 0.0073189678 0.0099295561 0.0010859804 0.010941367 -198.19213 0 2712100 -198.19213 -198.19213 -0.00074485675 -0.0012527481 -0.0014523036 0.00047048146 -198.19213 0 2712114 -198.19213 -198.19213 -0.0048017281 -0.0028563075 -0.0028914156 -0.0086574611 -198.19213 0 Loop time of 11.8411 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191939395 -198.192127096 -198.192127096 Force two-norm initial, final = 0.2376 3.99605e-05 Force max component initial, final = 0.163514 3.52695e-05 Final line search alpha, max atom move = 1 3.52695e-05 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.776 | 10.776 | 10.776 | 0.0 | 91.00 Neigh | 0.46384 | 0.46384 | 0.46384 | 0.0 | 3.92 Comm | 0.16435 | 0.16435 | 0.16435 | 0.0 | 1.39 Output | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.00 Modify | 0.0015004 | 0.0015004 | 0.0015004 | 0.0 | 0.01 Other | | 0.4354 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 2712114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2712114 -198.17984 -198.17984 4.0061355 -27.214715 17.465218 21.767904 -198.17984 0 2712200 -198.17993 -198.17993 1.2215255 2.2014878 0.00052007682 1.4625687 -198.17993 0 2712300 -198.17993 -198.17993 -0.070225661 0.04594313 -0.10217635 -0.15444377 -198.17993 0 2712400 -198.17993 -198.17993 0.0022243891 0.0047576254 0.016351972 -0.01443643 -198.17993 0 2712500 -198.17993 -198.17993 -0.0010809107 -0.0027401478 -0.00060294397 0.00010035955 -198.17993 0 2712600 -198.17993 -198.17993 -0.00016508079 -0.00018888201 -0.00019698153 -0.00010937883 -198.17993 0 2712700 -198.17993 -198.17993 -1.293302e-06 5.0419653e-07 -6.8653005e-07 -3.6975725e-06 -198.17993 0 2712800 -198.17993 -198.17993 -8.8271442e-07 -6.184003e-07 -8.6495408e-07 -1.1647889e-06 -198.17993 0 2712845 -198.17993 -198.17993 -1.1789534e-08 2.1406986e-10 -1.0658986e-08 -2.4923686e-08 -198.17993 0 Loop time of 11.5272 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 = -198.179840903 -198.179929135 -198.179929135 Force two-norm initial, final = 0.159825 4.51336e-10 Force max component initial, final = 0.110883 1.03533e-10 Final line search alpha, max atom move = 1 1.03533e-10 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.699 | 10.699 | 10.699 | 0.0 | 92.81 Neigh | 0.27859 | 0.27859 | 0.27859 | 0.0 | 2.42 Comm | 0.15051 | 0.15051 | 0.15051 | 0.0 | 1.31 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0015893 | 0.0015893 | 0.0015893 | 0.0 | 0.01 Other | | 0.3976 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 2712845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2712845 -198.17436 -198.17436 1.3372126 -12.011 6.7760579 9.2465796 -198.17436 0 2712900 -198.17438 -198.17438 -0.077436628 -0.063835451 -0.25146294 0.082988506 -198.17438 0 2713000 -198.17438 -198.17438 0.09174928 0.13100484 0.0021178367 0.14212517 -198.17438 0 2713100 -198.17438 -198.17438 -0.0056255858 0.018896773 0.024429816 -0.060203346 -198.17438 0 2713200 -198.17438 -198.17438 0.035929693 0.041126347 0.039400167 0.027262565 -198.17438 0 2713300 -198.17438 -198.17438 0.031879562 0.053749214 0.01789386 0.023995613 -198.17438 0 2713400 -198.17438 -198.17438 -0.00032866019 0.001633993 -0.00083189337 -0.0017880802 -198.17438 0 2713500 -198.17438 -198.17438 8.9468199e-05 -0.0012184846 0.00019586741 0.0012910218 -198.17438 0 2713600 -198.17438 -198.17438 -9.1035956e-05 -9.1214895e-05 -9.5764295e-05 -8.6128676e-05 -198.17438 0 2713700 -198.17438 -198.17438 -8.265595e-08 -9.314385e-08 -9.4171793e-08 -6.0652206e-08 -198.17438 0 2713800 -198.17438 -198.17438 2.1221442e-09 3.6690216e-08 -9.1930305e-09 -2.1130753e-08 -198.17438 0 2713825 -198.17438 -198.17438 -7.7279799e-09 -5.3027909e-09 -6.0080967e-09 -1.1873052e-08 -198.17438 0 Loop time of 15.2033 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 = -198.174362963 -198.174382603 -198.174382603 Force two-norm initial, final = 0.0681779 5.85925e-11 Force max component initial, final = 0.0489391 4.8376e-11 Final line search alpha, max atom move = 1 4.8376e-11 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.291 | 14.291 | 14.291 | 0.0 | 94.00 Neigh | 0.0678 | 0.0678 | 0.0678 | 0.0 | 0.45 Comm | 0.292 | 0.292 | 0.292 | 0.0 | 1.92 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.0020676 | 0.0020676 | 0.0020676 | 0.0 | 0.01 Other | | 0.5497 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 16 Dangerous builds = 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 : 2713825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2713825 -198.17619 -198.17619 -1.4118005 3.5406591 -3.9218847 -3.8541759 -198.17619 0 2713900 -198.1762 -198.1762 0.37848283 0.55536648 0.48528297 0.094799041 -198.1762 0 2714000 -198.1762 -198.1762 -0.13836154 -0.098791581 -0.10818955 -0.20810348 -198.1762 0 2714100 -198.1762 -198.1762 0.18099262 0.20001904 0.25874954 0.084209287 -198.1762 0 2714200 -198.1762 -198.1762 0.0028902191 0.013865848 -0.039171236 0.033976045 -198.1762 0 2714300 -198.1762 -198.1762 0.0010625955 -0.081173298 0.014540102 0.069820982 -198.1762 0 2714355 -198.1762 -198.1762 -0.0016118494 -0.00063650061 -0.0015028081 -0.0026962395 -198.1762 0 Loop time of 8.21162 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 = -198.176191853 -198.17619646 -198.17619646 Force two-norm initial, final = 0.0269272 2.04685e-05 Force max component initial, final = 0.0159801 1.09861e-05 Final line search alpha, max atom move = 1 1.09861e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7578 | 7.7578 | 7.7578 | 0.0 | 94.47 Neigh | 0.013809 | 0.013809 | 0.013809 | 0.0 | 0.17 Comm | 0.085748 | 0.085748 | 0.085748 | 0.0 | 1.04 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.017573 | 0.017573 | 0.017573 | 0.0 | 0.21 Other | | 0.3364 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2714355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2714355 -198.18514 -198.18514 -3.3073333 19.631376 -13.612352 -15.941023 -198.18514 0 2714400 -198.18519 -198.18519 -2.2619421 -1.6585144 -2.6742647 -2.4530473 -198.18519 0 2714500 -198.18519 -198.18519 -0.178875 -0.46358787 -0.026698787 -0.046338348 -198.18519 0 2714600 -198.18519 -198.18519 0.010486206 0.027753938 0.037805209 -0.034100529 -198.18519 0 2714700 -198.18519 -198.18519 -0.0014777811 -0.029546042 -0.018953881 0.04406658 -198.18519 0 2714800 -198.18519 -198.18519 -0.0045038514 0.0010434152 0.01549492 -0.030049889 -198.18519 0 2714900 -198.18519 -198.18519 -0.0015525369 -0.0025386829 -0.0023376303 0.00021870253 -198.18519 0 2715000 -198.18519 -198.18519 -0.00015085074 0.0014181694 -0.0023175683 0.0004468467 -198.18519 0 2715068 -198.18519 -198.18519 -7.4652447e-07 -9.6642761e-06 2.677586e-05 -1.9351157e-05 -198.18519 0 Loop time of 11.1605 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.185144922 -198.185191068 -198.185191068 Force two-norm initial, final = 0.117706 2.4718e-07 Force max component initial, final = 0.0799889 1.09104e-07 Final line search alpha, max atom move = 1 1.09104e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.305 | 10.305 | 10.305 | 0.0 | 92.33 Neigh | 0.18347 | 0.18347 | 0.18347 | 0.0 | 1.64 Comm | 0.17239 | 0.17239 | 0.17239 | 0.0 | 1.54 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.01 Other | | 0.4981 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 40 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2715068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2715068 -198.20036 -198.20036 -6.1253224 30.981196 -22.656121 -26.701042 -198.20036 0 2715100 -198.20048 -198.20048 2.7126619 2.3303141 4.1629605 1.644711 -198.20048 0 2715200 -198.20049 -198.20049 -0.40609781 -0.36186403 -1.1624024 0.30597296 -198.20049 0 2715300 -198.20049 -198.20049 0.97143223 1.0870035 0.85558736 0.97170583 -198.20049 0 2715400 -198.20049 -198.20049 -0.024647658 -0.0077859999 -0.027513692 -0.038643281 -198.20049 0 2715500 -198.20049 -198.20049 -0.010142978 -0.00064344387 -0.039595917 0.0098104277 -198.20049 0 2715600 -198.20049 -198.20049 0.019506063 -0.0096071884 0.02177781 0.046347569 -198.20049 0 2715700 -198.20049 -198.20049 0.01560134 0.038916347 0.014047303 -0.006159629 -198.20049 0 2715762 -198.20049 -198.20049 0.0025114056 0.006249356 0.0087057754 -0.0074209146 -198.20049 0 Loop time of 11.1906 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.200360844 -198.200491609 -198.200491609 Force two-norm initial, final = 0.191708 6.96177e-05 Force max component initial, final = 0.12623 3.54735e-05 Final line search alpha, max atom move = 1 3.54735e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.137 | 10.137 | 10.137 | 0.0 | 90.59 Neigh | 0.34235 | 0.34235 | 0.34235 | 0.0 | 3.06 Comm | 0.1894 | 0.1894 | 0.1894 | 0.0 | 1.69 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.013744 | 0.013744 | 0.013744 | 0.0 | 0.12 Other | | 0.5074 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 2715762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2715762 -198.22037 -198.22037 -6.902922 44.098949 -31.64592 -33.161795 -198.22037 0 2715800 -198.22058 -198.22058 0.14380504 -0.16017025 -0.81239193 1.4039773 -198.22058 0 2715900 -198.22059 -198.22059 0.2835447 -0.10004173 -0.042616672 0.9932925 -198.22059 0 2716000 -198.22059 -198.22059 -0.48143128 -0.52779166 -0.32230013 -0.59420206 -198.22059 0 2716100 -198.22059 -198.22059 0.020322046 0.051988879 0.019530092 -0.010552832 -198.22059 0 2716200 -198.22059 -198.22059 -0.0050774407 0.008183433 -0.013219627 -0.010196128 -198.22059 0 2716300 -198.22059 -198.22059 -0.0027350683 0.0001727798 -0.0090452275 0.00066724278 -198.22059 0 2716400 -198.22059 -198.22059 -0.0019933632 0.0031427724 -0.0039512488 -0.0051716134 -198.22059 0 2716500 -198.22059 -198.22059 0.0045837793 0.0046883211 0.0039993201 0.0050636966 -198.22059 0 2716600 -198.22059 -198.22059 -0.00015157198 -6.0643632e-05 -0.0001289877 -0.00026508461 -198.22059 0 2716700 -198.22059 -198.22059 8.0607744e-05 7.6510781e-05 6.2333291e-05 0.00010297916 -198.22059 0 2716794 -198.22059 -198.22059 -1.887879e-07 5.2987525e-08 4.1144188e-07 -1.0307931e-06 -198.22059 0 Loop time of 16.1318 on 1 procs for 1032 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.220369071 -198.220594369 -198.220594369 Force two-norm initial, final = 0.260657 1.01694e-08 Force max component initial, final = 0.179668 4.19995e-09 Final line search alpha, max atom move = 1 4.19995e-09 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.774 | 14.774 | 14.774 | 0.0 | 91.58 Neigh | 0.28282 | 0.28282 | 0.28282 | 0.0 | 1.75 Comm | 0.32241 | 0.32241 | 0.32241 | 0.0 | 2.00 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0021389 | 0.0021389 | 0.0021389 | 0.0 | 0.01 Other | | 0.7498 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 72 Dangerous builds = 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 : 2716794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2716794 -198.24295 -198.24295 -8.936578 54.344814 -40.373955 -40.780593 -198.24295 0 2716800 -198.24316 -198.24316 1.0094689 -11.020268 4.3949999 9.6536748 -198.24316 0 2716900 -198.24325 -198.24325 -1.6829013 -4.2064189 -1.1811656 0.3388806 -198.24325 0 2717000 -198.24326 -198.24326 0.034595667 -0.1945488 0.22383422 0.074501583 -198.24326 0 2717100 -198.24326 -198.24326 0.25264829 0.22486114 0.22773098 0.30535275 -198.24326 0 2717200 -198.24326 -198.24326 -0.058776376 -0.15950197 -0.08163604 0.064808879 -198.24326 0 2717300 -198.24326 -198.24326 -0.022456279 -0.0036560037 -0.017163274 -0.04654956 -198.24326 0 2717400 -198.24326 -198.24326 -0.00094571675 -0.0011181048 0.00054009825 -0.0022591437 -198.24326 0 2717500 -198.24326 -198.24326 0.0016380037 0.0021252535 0.0012747271 0.0015140306 -198.24326 0 2717600 -198.24326 -198.24326 0.00027680845 -0.0001153102 0.00034117826 0.0006045573 -198.24326 0 2717700 -198.24326 -198.24326 -0.00042235356 -0.00050877098 -0.00047419329 -0.00028409641 -198.24326 0 2717800 -198.24326 -198.24326 7.2534648e-05 0.00041767262 -0.00022923844 2.9169764e-05 -198.24326 0 2717900 -198.24326 -198.24326 -2.1526727e-08 -2.569125e-07 2.586193e-07 -6.6286988e-08 -198.24326 0 2717936 -198.24326 -198.24326 -8.0710275e-07 -1.335699e-06 -2.4751438e-07 -8.3809487e-07 -198.24326 0 Loop time of 18.2493 on 1 procs for 1142 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.242950715 -198.243263143 -198.243263143 Force two-norm initial, final = 0.323543 6.70956e-09 Force max component initial, final = 0.221399 5.43943e-09 Final line search alpha, max atom move = 1 5.43943e-09 Iterations, force evaluations = 1142 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.581 | 16.581 | 16.581 | 0.0 | 90.86 Neigh | 0.54764 | 0.54764 | 0.54764 | 0.0 | 3.00 Comm | 0.3251 | 0.3251 | 0.3251 | 0.0 | 1.78 Output | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.00 Modify | 0.014631 | 0.014631 | 0.014631 | 0.0 | 0.08 Other | | 0.78 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 134 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 : 2717936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2717936 -198.26536 -198.26536 -5.7645105 63.561198 -46.506044 -34.348686 -198.26536 0 2718000 -198.26565 -198.26565 -0.51337847 0.42332249 -2.1272131 0.16375521 -198.26565 0 2718100 -198.26567 -198.26567 0.20378431 0.92255029 -0.84981967 0.53862231 -198.26567 0 2718200 -198.26567 -198.26567 -0.14055044 -1.1310829 -0.11839092 0.82782247 -198.26567 0 2718300 -198.26568 -198.26568 0.049295911 0.027151448 0.010773399 0.10996288 -198.26568 0 2718400 -198.26568 -198.26568 0.0023330232 0.041703662 0.014056495 -0.048761087 -198.26568 0 2718500 -198.26568 -198.26568 -0.065776207 -0.066212324 -0.042929345 -0.088186951 -198.26568 0 2718600 -198.26568 -198.26568 0.016990578 0.013869057 0.012148333 0.024954343 -198.26568 0 2718700 -198.26568 -198.26568 -0.013879619 -0.01474263 -0.014083691 -0.012812536 -198.26568 0 2718800 -198.26568 -198.26568 0.0089479378 0.007757359 0.014390051 0.0046964036 -198.26568 0 2718900 -198.26568 -198.26568 -0.0033871632 -0.0029510633 -0.0041193217 -0.0030911047 -198.26568 0 2719000 -198.26568 -198.26568 -0.0047968378 -0.0050406037 -0.0041174503 -0.0052324592 -198.26568 0 2719076 -198.26568 -198.26568 -6.7119496e-05 -0.0017596329 0.00016912308 0.0013891514 -198.26568 0 Loop time of 18.1081 on 1 procs for 1140 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.265356515 -198.265676536 -198.265676536 Force two-norm initial, final = 0.351393 9.17363e-06 Force max component initial, final = 0.258926 7.16488e-06 Final line search alpha, max atom move = 1 7.16488e-06 Iterations, force evaluations = 1140 2280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.579 | 16.579 | 16.579 | 0.0 | 91.56 Neigh | 0.54944 | 0.54944 | 0.54944 | 0.0 | 3.03 Comm | 0.27932 | 0.27932 | 0.27932 | 0.0 | 1.54 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.00 Modify | 0.0024307 | 0.0024307 | 0.0024307 | 0.0 | 0.01 Other | | 0.6971 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 129 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 : 2719076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2719076 -198.28414 -198.28414 -3.5061298 66.760499 -51.936872 -25.342017 -198.28414 0 2719100 -198.28436 -198.28436 -0.44239582 0.10603202 0.91900863 -2.3522281 -198.28436 0 2719200 -198.28438 -198.28438 1.4756415 -1.7359663 3.4687605 2.6941301 -198.28438 0 2719300 -198.28438 -198.28438 -0.033613773 0.021910534 -0.027349135 -0.095402719 -198.28438 0 2719400 -198.28439 -198.28439 -0.10680442 -0.057874661 -0.14954123 -0.11299736 -198.28439 0 2719500 -198.28439 -198.28439 0.013739189 0.020612325 0.016855061 0.0037501816 -198.28439 0 2719600 -198.28439 -198.28439 -0.00050626591 -0.00029711172 -0.0015779847 0.00035629872 -198.28439 0 2719636 -198.28439 -198.28439 -0.00074203379 -0.00084592493 -0.0018578439 0.00047766751 -198.28439 0 Loop time of 8.94814 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 = -198.284135108 -198.284385079 -198.284385079 Force two-norm initial, final = 0.360602 8.64358e-06 Force max component initial, final = 0.271939 7.5699e-06 Final line search alpha, max atom move = 1 7.5699e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0678 | 8.0678 | 8.0678 | 0.0 | 90.16 Neigh | 0.27876 | 0.27876 | 0.27876 | 0.0 | 3.12 Comm | 0.17178 | 0.17178 | 0.17178 | 0.0 | 1.92 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.01 Other | | 0.4283 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 2719636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2719636 -198.29549 -198.29549 -2.3222178 65.758144 -56.05159 -16.673207 -198.29549 0 2719700 -198.29565 -198.29565 0.52554034 0.89273446 1.4597083 -0.77582172 -198.29565 0 2719800 -198.29565 -198.29565 0.03931623 0.087626668 0.19941904 -0.16909702 -198.29565 0 2719900 -198.29565 -198.29565 -0.34675543 -0.31757203 -0.29565643 -0.42703783 -198.29565 0 2720000 -198.29565 -198.29565 -0.015117239 -0.020221459 -0.015200591 -0.0099296681 -198.29565 0 2720100 -198.29565 -198.29565 0.0030787821 0.00037210312 0.0066835826 0.0021806606 -198.29565 0 2720200 -198.29565 -198.29565 0.0035593088 0.00043835971 -0.0034602752 0.013699842 -198.29565 0 2720300 -198.29565 -198.29565 -0.006034857 -0.0035055736 -0.0070571917 -0.0075418056 -198.29565 0 2720400 -198.29565 -198.29565 -0.00096020806 -0.013033273 0.0021599999 0.007992649 -198.29565 0 2720500 -198.29565 -198.29565 4.1463802e-05 -0.0027861341 -0.00066423072 0.0035747562 -198.29565 0 2720600 -198.29565 -198.29565 0.00063232496 0.00093250955 0.00094666651 1.7798821e-05 -198.29565 0 2720700 -198.29565 -198.29565 6.3928315e-05 -0.0010258459 -0.00095085065 0.0021684815 -198.29565 0 2720800 -198.29565 -198.29565 -1.2725936e-05 -1.3328202e-05 -1.6090642e-05 -8.7589641e-06 -198.29565 0 2720900 -198.29565 -198.29565 -3.0210551e-06 -3.379453e-06 -2.962841e-06 -2.7208713e-06 -198.29565 0 2721000 -198.29565 -198.29565 -6.6646339e-07 -1.2901332e-06 -1.4258808e-07 -5.6666883e-07 -198.29565 0 2721100 -198.29565 -198.29565 -7.4119464e-06 1.3687729e-06 -7.8728944e-06 -1.5731718e-05 -198.29565 0 2721200 -198.29565 -198.29565 -3.7950871e-07 -1.323098e-07 -3.8066192e-07 -6.2555441e-07 -198.29565 0 2721300 -198.29565 -198.29565 1.326295e-09 -6.7847108e-08 6.4535528e-08 7.2904657e-09 -198.29565 0 2721400 -198.29565 -198.29565 -4.1777372e-10 -2.3617581e-09 -3.1802816e-10 1.4264651e-09 -198.29565 0 2721409 -198.29565 -198.29565 1.721337e-09 3.0646566e-09 -3.0662462e-10 2.4059789e-09 -198.29565 0 Loop time of 27.5333 on 1 procs for 1773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.295489781 -198.295652406 -198.295652406 Force two-norm initial, final = 0.358798 2.15641e-11 Force max component initial, final = 0.267846 1.24774e-11 Final line search alpha, max atom move = 1 1.24774e-11 Iterations, force evaluations = 1773 3543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.66 | 25.66 | 25.66 | 0.0 | 93.20 Neigh | 0.20508 | 0.20508 | 0.20508 | 0.0 | 0.74 Comm | 0.48732 | 0.48732 | 0.48732 | 0.0 | 1.77 Output | 0.00084758 | 0.00084758 | 0.00084758 | 0.0 | 0.00 Modify | 0.024073 | 0.024073 | 0.024073 | 0.0 | 0.09 Other | | 1.156 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 54 Dangerous builds = 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 : 2721409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2721409 -198.29582 -198.29582 0.99895738 58.910483 -57.981126 2.0675159 -198.29582 0 2721500 -198.29592 -198.29592 -0.19328331 -0.20127098 -0.24562717 -0.13295178 -198.29592 0 2721600 -198.29592 -198.29592 -0.079440402 -0.050583727 -0.073409496 -0.11432798 -198.29592 0 2721700 -198.29592 -198.29592 -0.0013315035 -0.0048740177 -0.0022895723 0.0031690797 -198.29592 0 2721800 -198.29592 -198.29592 0.0019322183 0.0026810841 0.0017552688 0.0013603021 -198.29592 0 2721900 -198.29592 -198.29592 -0.0010482651 -0.00091548463 -0.00064934447 -0.0015799662 -198.29592 0 2722000 -198.29592 -198.29592 0.00023391242 7.9878001e-05 -0.00011214439 0.00073400364 -198.29592 0 2722100 -198.29592 -198.29592 2.3795547e-07 7.5120523e-06 3.754594e-05 -4.4344126e-05 -198.29592 0 2722200 -198.29592 -198.29592 2.3292608e-05 4.9999137e-05 5.3690992e-05 -3.3812305e-05 -198.29592 0 2722255 -198.29592 -198.29592 7.359857e-06 -4.1404571e-06 2.3895333e-06 2.3830495e-05 -198.29592 0 Loop time of 13.0757 on 1 procs for 846 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.295824188 -198.295916778 -198.295916778 Force two-norm initial, final = 0.336807 9.90703e-08 Force max component initial, final = 0.239946 9.70627e-08 Final line search alpha, max atom move = 1 9.70627e-08 Iterations, force evaluations = 846 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.356 | 12.356 | 12.356 | 0.0 | 94.49 Neigh | 0.0029309 | 0.0029309 | 0.0029309 | 0.0 | 0.02 Comm | 0.16659 | 0.16659 | 0.16659 | 0.0 | 1.27 Output | 0.00036192 | 0.00036192 | 0.00036192 | 0.0 | 0.00 Modify | 0.0099716 | 0.0099716 | 0.0099716 | 0.0 | 0.08 Other | | 0.54 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 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 : 2722255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2722255 -198.28212 -198.28212 4.002384 47.319953 -58.878334 23.565533 -198.28212 0 2722300 -198.28229 -198.28229 0.053641975 0.21142558 -0.23765859 0.18715893 -198.28229 0 2722400 -198.2823 -198.2823 0.015748127 0.10641437 0.10744669 -0.16661669 -198.2823 0 2722500 -198.2823 -198.2823 -0.059274124 -0.071961711 0.041892494 -0.14775315 -198.2823 0 2722600 -198.2823 -198.2823 0.12120197 0.21211313 0.23805654 -0.086563773 -198.2823 0 2722700 -198.2823 -198.2823 -0.038413741 -0.071162693 -0.071560524 0.027481995 -198.2823 0 2722800 -198.2823 -198.2823 -0.065058222 -0.12369618 -0.12169761 0.050219128 -198.2823 0 2722900 -198.2823 -198.2823 -0.044136908 -0.087743764 -0.087637995 0.042971036 -198.2823 0 2723000 -198.2823 -198.2823 0.0022584736 0.0020049754 -0.05427764 0.059048086 -198.2823 0 2723100 -198.2823 -198.2823 -0.017499482 -0.012638208 -0.021121354 -0.018738884 -198.2823 0 2723200 -198.2823 -198.2823 -0.024303055 -0.033454008 -0.01289286 -0.026562297 -198.2823 0 2723300 -198.2823 -198.2823 0.00037366767 0.00042153355 0.00036050227 0.00033896719 -198.2823 0 2723400 -198.2823 -198.2823 -1.3020285e-05 1.1648173e-06 -1.4369853e-05 -2.5855819e-05 -198.2823 0 2723500 -198.2823 -198.2823 1.3911215e-07 -1.2865029e-06 1.6447506e-06 5.9088701e-08 -198.2823 0 2723582 -198.2823 -198.2823 1.2718255e-09 2.1312019e-08 -2.6271719e-08 8.7751771e-09 -198.2823 0 Loop time of 20.6054 on 1 procs for 1327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.28212158 -198.28229653 -198.28229653 Force two-norm initial, final = 0.322939 5.24824e-10 Force max component initial, final = 0.239818 1.28564e-10 Final line search alpha, max atom move = 1 1.28564e-10 Iterations, force evaluations = 1327 2653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.257 | 19.257 | 19.257 | 0.0 | 93.46 Neigh | 0.1884 | 0.1884 | 0.1884 | 0.0 | 0.91 Comm | 0.29441 | 0.29441 | 0.29441 | 0.0 | 1.43 Output | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.00 Modify | 0.010943 | 0.010943 | 0.010943 | 0.0 | 0.05 Other | | 0.8536 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 54 Dangerous builds = 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 : 2723582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2723582 -198.25262 -198.25262 9.4215611 34.431563 -56.014826 49.847946 -198.25262 0 2723600 -198.25306 -198.25306 9.3020532 24.008125 4.8653615 -0.96732723 -198.25306 0 2723700 -198.25313 -198.25313 -0.61967573 -0.61844372 1.1172805 -2.357864 -198.25313 0 2723800 -198.25313 -198.25313 0.39310046 0.26499072 0.091844595 0.82246608 -198.25313 0 2723900 -198.25313 -198.25313 0.18501229 0.11339073 0.15025184 0.29139432 -198.25313 0 2724000 -198.25313 -198.25313 0.0032855702 0.012861733 0.011143527 -0.014148549 -198.25313 0 2724100 -198.25313 -198.25313 -1.412425e-05 0.010183133 -0.0065764941 -0.0036490113 -198.25313 0 2724200 -198.25313 -198.25313 0.0011079946 -7.1055405e-05 0.0018722639 0.0015227753 -198.25313 0 2724300 -198.25313 -198.25313 1.6115802e-05 -0.00028255285 -0.00019311917 0.00052401942 -198.25313 0 2724400 -198.25313 -198.25313 3.7817035e-06 5.2394657e-06 3.0219083e-06 3.0837363e-06 -198.25313 0 2724500 -198.25313 -198.25313 -9.3641112e-10 -9.8108954e-10 -2.7780942e-09 9.4995038e-10 -198.25313 0 2724600 -198.25313 -198.25313 -1.0755809e-08 -1.680439e-08 -9.869278e-09 -5.5937603e-09 -198.25313 0 2724700 -198.25313 -198.25313 7.4210192e-09 1.1059571e-08 3.6032762e-09 7.6002102e-09 -198.25313 0 2724800 -198.25313 -198.25313 -3.8823654e-10 4.5322708e-10 -7.7079161e-10 -8.4714508e-10 -198.25313 0 2724847 -198.25313 -198.25313 -1.1813252e-09 -1.0038034e-10 2.489389e-11 -3.468489e-09 -198.25313 0 Loop time of 19.6728 on 1 procs for 1265 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.25262379 -198.253130732 -198.253130732 Force two-norm initial, final = 0.338788 1.4203e-11 Force max component initial, final = 0.228163 1.41269e-11 Final line search alpha, max atom move = 1 1.41269e-11 Iterations, force evaluations = 1265 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.224 | 18.224 | 18.224 | 0.0 | 92.64 Neigh | 0.33425 | 0.33425 | 0.33425 | 0.0 | 1.70 Comm | 0.31388 | 0.31388 | 0.31388 | 0.0 | 1.60 Output | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.00 Modify | 0.0026169 | 0.0026169 | 0.0026169 | 0.0 | 0.01 Other | | 0.7974 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 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 : 2724847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2724847 -198.20739 -198.20739 14.66224 17.343805 -51.705264 78.348178 -198.20739 0 2724900 -198.20837 -198.20837 0.72035266 0.43747184 0.44089998 1.2826862 -198.20837 0 2725000 -198.20844 -198.20844 1.7931058 2.083275 0.64766145 2.6483809 -198.20844 0 2725100 -198.20845 -198.20845 1.0183841 1.1084047 1.2134212 0.73332638 -198.20845 0 2725200 -198.20845 -198.20845 -0.086469372 -0.32524765 0.01326784 0.052571692 -198.20845 0 2725300 -198.20845 -198.20845 0.11909007 0.15482394 0.18491055 0.017535726 -198.20845 0 2725400 -198.20845 -198.20845 0.14196629 0.3019456 0.2957048 -0.17175153 -198.20845 0 2725500 -198.20845 -198.20845 0.028046435 -0.19152048 0.13218495 0.14347483 -198.20845 0 2725600 -198.20845 -198.20845 -0.018028461 0.078872383 -0.18052712 0.047569356 -198.20845 0 2725700 -198.20845 -198.20845 0.0028435385 0.0030358714 0.0030782019 0.0024165424 -198.20845 0 2725800 -198.20845 -198.20845 -0.0027877709 -0.0029479062 -0.0013799677 -0.0040354388 -198.20845 0 2725900 -198.20845 -198.20845 2.2214198e-06 1.4145052e-06 -6.1164302e-06 1.1366185e-05 -198.20845 0 2726000 -198.20845 -198.20845 2.2264481e-07 3.249797e-07 -3.9861599e-07 7.4157073e-07 -198.20845 0 2726100 -198.20845 -198.20845 -3.9101187e-09 -3.7887897e-08 1.9773591e-07 -1.7157837e-07 -198.20845 0 2726200 -198.20845 -198.20845 2.3820424e-07 2.6220294e-07 5.6045069e-08 3.9636472e-07 -198.20845 0 2726300 -198.20845 -198.20845 7.3612964e-09 4.5899354e-09 6.5029145e-09 1.0991039e-08 -198.20845 0 2726400 -198.20845 -198.20845 3.2045576e-09 3.8289732e-09 4.520699e-09 1.2640006e-09 -198.20845 0 2726500 -198.20845 -198.20845 1.9303413e-10 1.1021726e-10 3.650923e-10 1.0379284e-10 -198.20845 0 2726501 -198.20845 -198.20845 -1.4922984e-11 -4.1198624e-11 -6.1913875e-11 5.8343548e-11 -198.20845 0 Loop time of 26.8018 on 1 procs for 1654 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.207389936 -198.208452882 -198.208452882 Force two-norm initial, final = 0.3944 7.51211e-13 Force max component initial, final = 0.31919 2.52337e-13 Final line search alpha, max atom move = 1 2.52337e-13 Iterations, force evaluations = 1654 3306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.987 | 23.987 | 23.987 | 0.0 | 89.50 Neigh | 1.2848 | 1.2848 | 1.2848 | 0.0 | 4.79 Comm | 0.50103 | 0.50103 | 0.50103 | 0.0 | 1.87 Output | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.00 Modify | 0.011638 | 0.011638 | 0.011638 | 0.0 | 0.04 Other | | 1.017 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 292 Dangerous builds = 229 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2726501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2726501 -198.14811 -198.14811 20.51803 -0.046276533 -46.012377 107.61274 -198.14811 0 2726600 -198.14988 -198.14988 -0.18967358 -0.55556141 -0.28258584 0.26912652 -198.14988 0 2726700 -198.14991 -198.14991 1.3882061 0.954442 0.34486552 2.8653107 -198.14991 0 2726800 -198.14993 -198.14993 0.0049034447 -0.207993 -0.072950367 0.2956537 -198.14993 0 2726900 -198.14993 -198.14993 0.0083015707 0.15936999 -0.037217304 -0.097247974 -198.14993 0 2727000 -198.14993 -198.14993 0.023626522 0.056193993 0.058970245 -0.044284672 -198.14993 0 2727100 -198.14993 -198.14993 -0.035605242 0.025069283 0.00042165444 -0.13230666 -198.14993 0 2727200 -198.14993 -198.14993 0.046117891 0.024272124 0.056508822 0.057572727 -198.14993 0 2727300 -198.14993 -198.14993 -0.0017433235 -0.0022660434 -0.0012740263 -0.0016899008 -198.14993 0 2727400 -198.14993 -198.14993 -0.0025175457 -0.0012198699 -0.0017493516 -0.0045834158 -198.14993 0 2727444 -198.14993 -198.14993 0.00089712159 0.00013866579 0.00034947514 0.0022032238 -198.14993 0 Loop time of 15.8484 on 1 procs for 943 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.148111626 -198.149928957 -198.149928957 Force two-norm initial, final = 0.484713 9.36479e-06 Force max component initial, final = 0.438468 8.97489e-06 Final line search alpha, max atom move = 1 8.97489e-06 Iterations, force evaluations = 943 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.699 | 13.699 | 13.699 | 0.0 | 86.44 Neigh | 1.2218 | 1.2218 | 1.2218 | 0.0 | 7.71 Comm | 0.22617 | 0.22617 | 0.22617 | 0.0 | 1.43 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0020704 | 0.0020704 | 0.0020704 | 0.0 | 0.01 Other | | 0.6986 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 280 Dangerous builds = 192 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2727444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2727444 -198.07804 -198.07804 24.449339 -16.960848 -38.838674 129.14754 -198.07804 0 2727500 -198.08037 -198.08037 12.410645 11.77698 10.778167 14.67679 -198.08037 0 2727600 -198.08052 -198.08052 0.79408089 0.61567413 1.5321169 0.23445167 -198.08052 0 2727700 -198.08056 -198.08056 0.58746696 -0.28881143 1.0838215 0.96739083 -198.08056 0 2727800 -198.08057 -198.08057 -0.40784386 -0.011867941 -0.72467631 -0.48698733 -198.08057 0 2727900 -198.08057 -198.08057 -0.22637692 -0.077951696 -0.12211562 -0.47906345 -198.08057 0 2728000 -198.08057 -198.08057 -0.16786345 -0.10060222 -0.084598614 -0.31838951 -198.08057 0 2728100 -198.08057 -198.08057 -0.028390277 -0.048703812 -0.051843452 0.015376434 -198.08057 0 2728200 -198.08057 -198.08057 -0.11511921 -0.051515271 -0.16047559 -0.13336675 -198.08057 0 2728300 -198.08057 -198.08057 0.056141495 -0.069276603 -0.12245631 0.3601574 -198.08057 0 2728400 -198.08057 -198.08057 -0.0049605283 -0.0033118499 -0.002480027 -0.009089708 -198.08057 0 2728500 -198.08057 -198.08057 9.8384387e-05 0.00014739477 0.0002104158 -6.2657402e-05 -198.08057 0 2728600 -198.08057 -198.08057 0.00012507212 0.0008221035 -0.00026916017 -0.00017772698 -198.08057 0 2728700 -198.08057 -198.08057 -1.4172795e-05 0.00011383389 -0.00022240828 6.6056007e-05 -198.08057 0 2728731 -198.08057 -198.08057 -3.139794e-05 3.9897624e-06 1.8235577e-05 -0.00011641916 -198.08057 0 Loop time of 21.015 on 1 procs for 1287 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.078035945 -198.080568203 -198.080568203 Force two-norm initial, final = 0.56358 4.91463e-07 Force max component initial, final = 0.526306 4.74311e-07 Final line search alpha, max atom move = 1 4.74311e-07 Iterations, force evaluations = 1287 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.763 | 18.763 | 18.763 | 0.0 | 89.29 Neigh | 0.95993 | 0.95993 | 0.95993 | 0.0 | 4.57 Comm | 0.34706 | 0.34706 | 0.34706 | 0.0 | 1.65 Output | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.00 Modify | 0.0029745 | 0.0029745 | 0.0029745 | 0.0 | 0.01 Other | | 0.9411 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 248 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2728731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2728731 -198.00113 -198.00113 28.386401 -29.770438 -32.871837 147.80148 -198.00113 0 2728800 -198.00396 -198.00396 6.3812221 7.4479916 5.7521403 5.9435344 -198.00396 0 2728900 -198.00416 -198.00416 -1.8798851 -0.42960662 -2.0704094 -3.1396394 -198.00416 0 2729000 -198.00422 -198.00422 -0.95550497 -0.49002818 -0.77125074 -1.605236 -198.00422 0 2729100 -198.00423 -198.00423 -0.8464656 -0.64742771 -1.0844053 -0.8075638 -198.00423 0 2729200 -198.00423 -198.00423 -0.12658145 0.1183322 -0.05266672 -0.44540983 -198.00423 0 2729300 -198.00424 -198.00424 -0.91938931 -0.74943558 -0.55809512 -1.4506372 -198.00424 0 2729400 -198.00424 -198.00424 -0.17174332 -0.086269541 -0.065603228 -0.3633572 -198.00424 0 2729500 -198.00424 -198.00424 -0.27845043 -0.099863552 -0.090891219 -0.64459651 -198.00424 0 2729600 -198.00424 -198.00424 0.013760464 0.047571367 -0.09789954 0.091609564 -198.00424 0 2729700 -198.00424 -198.00424 -0.11318617 -0.43830304 0.23648025 -0.13773573 -198.00424 0 2729800 -198.00424 -198.00424 0.063234067 0.049277164 0.10069232 0.039732719 -198.00424 0 2729900 -198.00424 -198.00424 0.1035088 0.22679543 0.21998615 -0.13625516 -198.00424 0 2730000 -198.00424 -198.00424 0.012929363 0.019332362 0.029877926 -0.010422199 -198.00424 0 2730100 -198.00424 -198.00424 0.069825473 -0.00040268061 0.022626572 0.18725253 -198.00424 0 2730200 -198.00424 -198.00424 -0.076593766 -0.021741616 -0.073350235 -0.13468945 -198.00424 0 2730300 -198.00424 -198.00424 -0.03835633 -0.043809586 -0.044159538 -0.027099867 -198.00424 0 2730400 -198.00424 -198.00424 0.0088377812 0.01026322 0.0088153442 0.0074347795 -198.00424 0 2730500 -198.00424 -198.00424 -0.006486425 -0.0086314974 -0.0055553497 -0.005272428 -198.00424 0 2730600 -198.00424 -198.00424 1.4539732e-06 -0.00013533075 0.0005744082 -0.00043471553 -198.00424 0 2730700 -198.00424 -198.00424 2.7748833e-05 0.00012015524 -7.0911931e-05 3.4003191e-05 -198.00424 0 2730800 -198.00424 -198.00424 1.8468095e-05 2.419999e-05 1.1665853e-05 1.9538443e-05 -198.00424 0 2730854 -198.00424 -198.00424 -4.9970824e-08 -1.0926751e-07 -1.4476233e-07 1.0411736e-07 -198.00424 0 Loop time of 34.2408 on 1 procs for 2123 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.001126839 -198.004237554 -198.004237554 Force two-norm initial, final = 0.63953 1.46107e-08 Force max component initial, final = 0.602459 4.41153e-09 Final line search alpha, max atom move = 0.5 2.20577e-09 Iterations, force evaluations = 2123 4245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.743 | 30.743 | 30.743 | 0.0 | 89.79 Neigh | 1.5956 | 1.5956 | 1.5956 | 0.0 | 4.66 Comm | 0.42048 | 0.42048 | 0.42048 | 0.0 | 1.23 Output | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.00 Modify | 0.016891 | 0.016891 | 0.016891 | 0.0 | 0.05 Other | | 1.463 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 343 Dangerous builds = 270 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2730854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2730854 -197.92154 -197.92154 28.427798 -41.787197 -27.049438 154.12003 -197.92154 0 2730900 -197.92457 -197.92457 8.3944032 10.15932 10.555626 4.4682641 -197.92457 0 2731000 -197.92483 -197.92483 -1.5687049 2.9555625 -5.6215079 -2.0401693 -197.92483 0 2731100 -197.92489 -197.92489 0.46592944 0.89866532 -1.0329554 1.5320784 -197.92489 0 2731200 -197.92489 -197.92489 -0.13852944 -0.027936289 -0.37455685 -0.013095183 -197.92489 0 2731300 -197.92489 -197.92489 -0.1101291 -0.18864887 -0.1678824 0.026143966 -197.92489 0 2731400 -197.92489 -197.92489 -0.12920618 -0.22318369 -0.24521504 0.080780182 -197.92489 0 2731500 -197.92489 -197.92489 -0.077066551 -0.16189452 -0.13878348 0.06947835 -197.92489 0 2731600 -197.92489 -197.92489 0.32817607 0.32740997 0.38711855 0.26999969 -197.92489 0 2731700 -197.92489 -197.92489 -0.077748387 -0.082688052 -0.081224857 -0.069332252 -197.92489 0 2731800 -197.92489 -197.92489 0.0062719984 0.0034822371 0.0089139618 0.0064197963 -197.92489 0 2731900 -197.92489 -197.92489 -0.0010224607 -0.0013942508 0.00025479187 -0.0019279231 -197.92489 0 2732000 -197.92489 -197.92489 6.1889619e-08 1.3453473e-07 -2.3577423e-08 7.4711553e-08 -197.92489 0 2732023 -197.92489 -197.92489 -6.0896282e-10 4.9071278e-07 -4.1984302e-07 -7.269665e-08 -197.92489 0 Loop time of 18.9375 on 1 procs for 1169 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.92154104 -197.924893069 -197.924893069 Force two-norm initial, final = 0.671203 2.69995e-09 Force max component initial, final = 0.628275 2.00146e-09 Final line search alpha, max atom move = 1 2.00146e-09 Iterations, force evaluations = 1169 2337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.828 | 16.828 | 16.828 | 0.0 | 88.86 Neigh | 1.0361 | 1.0361 | 1.0361 | 0.0 | 5.47 Comm | 0.35464 | 0.35464 | 0.35464 | 0.0 | 1.87 Output | 0.00056815 | 0.00056815 | 0.00056815 | 0.0 | 0.00 Modify | 0.002506 | 0.002506 | 0.002506 | 0.0 | 0.01 Other | | 0.7154 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 207 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 : 2732023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2732023 -197.84298 -197.84298 27.11578 -50.546342 -21.803468 153.69715 -197.84298 0 2732100 -197.84608 -197.84608 2.8174491 13.742162 -5.3386904 0.048875491 -197.84608 0 2732200 -197.8462 -197.8462 0.62620964 2.4575098 0.27689076 -0.85577167 -197.8462 0 2732300 -197.84622 -197.84622 -0.9471466 -0.77953629 -2.0220893 -0.039814179 -197.84622 0 2732400 -197.84622 -197.84622 -0.0058894084 0.0042382722 -0.12919988 0.10729338 -197.84622 0 2732500 -197.84622 -197.84622 -0.17463283 -0.056585771 -0.14008052 -0.32723221 -197.84622 0 2732600 -197.84622 -197.84622 0.16974743 0.27824544 0.30122671 -0.070229859 -197.84622 0 2732700 -197.84622 -197.84622 0.11349319 0.2382168 0.19012435 -0.087861579 -197.84622 0 2732800 -197.84622 -197.84622 -0.0023856693 -0.032692682 0.10526476 -0.079729085 -197.84622 0 2732900 -197.84622 -197.84622 -0.013605494 0.018946837 0.018892392 -0.07865571 -197.84622 0 2733000 -197.84622 -197.84622 0.014998934 0.01997152 0.019363491 0.00566179 -197.84622 0 2733100 -197.84622 -197.84622 0.0056545542 -0.010818555 0.0066833003 0.021098917 -197.84622 0 2733200 -197.84622 -197.84622 -0.0081201039 -0.01593329 -0.0036093069 -0.0048177151 -197.84622 0 2733300 -197.84622 -197.84622 3.8737563e-05 0.00039513701 -4.1430743e-06 -0.00027478125 -197.84622 0 2733309 -197.84622 -197.84622 -1.7240446e-05 0.00026258443 -0.00033245906 1.8153298e-05 -197.84622 0 Loop time of 20.8555 on 1 procs for 1286 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.842984546 -197.846224269 -197.846224269 Force two-norm initial, final = 0.676499 1.82246e-06 Force max component initial, final = 0.626731 1.35601e-06 Final line search alpha, max atom move = 1 1.35601e-06 Iterations, force evaluations = 1286 2571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.548 | 18.548 | 18.548 | 0.0 | 88.94 Neigh | 0.92629 | 0.92629 | 0.92629 | 0.0 | 4.44 Comm | 0.39467 | 0.39467 | 0.39467 | 0.0 | 1.89 Output | 0.00062656 | 0.00062656 | 0.00062656 | 0.0 | 0.00 Modify | 0.0026956 | 0.0026956 | 0.0026956 | 0.0 | 0.01 Other | | 0.9831 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 236 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2733309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2733309 -197.76841 -197.76841 25.975218 -53.278572 -17.066848 148.27108 -197.76841 0 2733400 -197.77121 -197.77121 1.3923017 1.2963696 -0.5100328 3.3905683 -197.77121 0 2733500 -197.77131 -197.77131 -3.1350736 -2.2728048 -2.6108502 -4.5215658 -197.77131 0 2733600 -197.77134 -197.77134 -0.72662728 -1.5409023 -1.0385637 0.39958408 -197.77134 0 2733700 -197.77134 -197.77134 -0.12085575 -0.16036626 -0.15986289 -0.042338085 -197.77134 0 2733800 -197.77134 -197.77134 -0.022394665 0.019070343 0.021823506 -0.10807785 -197.77134 0 2733900 -197.77134 -197.77134 -0.0076757125 0.017385305 0.019879446 -0.060291888 -197.77134 0 2734000 -197.77134 -197.77134 -0.0081428891 -0.068515091 -0.053847064 0.097933488 -197.77134 0 2734100 -197.77134 -197.77134 0.0080750225 0.023822002 -0.0036188652 0.0040219306 -197.77134 0 2734200 -197.77134 -197.77134 -0.0039171687 -0.0037912137 0.0017537857 -0.0097140782 -197.77134 0 2734300 -197.77134 -197.77134 -0.0033092359 -0.00066884069 -0.0071893015 -0.0020695657 -197.77134 0 2734400 -197.77134 -197.77134 -9.1496536e-05 -8.2824965e-05 -0.00010041554 -9.1249101e-05 -197.77134 0 2734409 -197.77134 -197.77134 0.00038967731 0.00040036968 0.00041569784 0.0003529644 -197.77134 0 Loop time of 18.5853 on 1 procs for 1100 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.768411021 -197.7713417 -197.7713417 Force two-norm initial, final = 0.656519 3.39481e-06 Force max component initial, final = 0.60477 1.69591e-06 Final line search alpha, max atom move = 1 1.69591e-06 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.037 | 16.037 | 16.037 | 0.0 | 86.29 Neigh | 1.4236 | 1.4236 | 1.4236 | 0.0 | 7.66 Comm | 0.39185 | 0.39185 | 0.39185 | 0.0 | 2.11 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.0023742 | 0.0023742 | 0.0023742 | 0.0 | 0.01 Other | | 0.7302 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 348 Dangerous builds = 242 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2734409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2734409 -197.70034 -197.70034 24.152596 -51.672368 -12.340152 136.47031 -197.70034 0 2734500 -197.70273 -197.70273 1.8778169 7.499661 -1.5916219 -0.27458838 -197.70273 0 2734600 -197.70277 -197.70277 -1.3296281 -3.1819802 -0.29296904 -0.51393513 -197.70277 0 2734700 -197.70278 -197.70278 0.034100567 0.064922987 -0.0205253 0.057904015 -197.70278 0 2734800 -197.70278 -197.70278 0.033125249 0.067159632 0.11385328 -0.081637166 -197.70278 0 2734900 -197.70278 -197.70278 0.040246706 0.0048816095 0.0066556761 0.10920283 -197.70278 0 2735000 -197.70278 -197.70278 0.0079887717 -0.014964649 -0.013491702 0.052422666 -197.70278 0 2735100 -197.70278 -197.70278 -0.00069312928 0.0083536584 0.007822803 -0.018255849 -197.70278 0 2735200 -197.70278 -197.70278 -9.6943199e-05 -0.0013202014 -0.00099704989 0.0020264217 -197.70278 0 2735300 -197.70278 -197.70278 0.00075643948 -0.0023357666 0.00082321172 0.0037818733 -197.70278 0 2735400 -197.70278 -197.70278 0.0010934357 0.00090869258 0.00048854601 0.0018830686 -197.70278 0 2735500 -197.70278 -197.70278 0.0017208603 -0.0011352538 0.00078726482 0.0055105698 -197.70278 0 2735600 -197.70278 -197.70278 0.0006147815 -0.00015223784 0.00027986246 0.0017167199 -197.70278 0 2735700 -197.70278 -197.70278 3.0656359e-05 -0.00013504712 0.00010566678 0.00012134942 -197.70278 0 2735800 -197.70278 -197.70278 4.270745e-06 -1.491015e-06 8.6742003e-06 5.6290496e-06 -197.70278 0 2735880 -197.70278 -197.70278 1.3864548e-07 5.300499e-08 9.0497987e-08 2.7243346e-07 -197.70278 0 Loop time of 23.4317 on 1 procs for 1471 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.70033617 -197.702780491 -197.702780491 Force two-norm initial, final = 0.606693 1.56964e-09 Force max component initial, final = 0.556783 1.1113e-09 Final line search alpha, max atom move = 1 1.1113e-09 Iterations, force evaluations = 1471 2940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.472 | 21.472 | 21.472 | 0.0 | 91.64 Neigh | 0.59682 | 0.59682 | 0.59682 | 0.0 | 2.55 Comm | 0.40063 | 0.40063 | 0.40063 | 0.0 | 1.71 Output | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.00 Modify | 0.0030484 | 0.0030484 | 0.0030484 | 0.0 | 0.01 Other | | 0.9584 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 163 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 : 2735880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2735880 -197.64066 -197.64066 22.073016 -47.213337 -9.0689667 122.50135 -197.64066 0 2735900 -197.64231 -197.64231 13.303709 37.758957 20.860784 -18.708613 -197.64231 0 2736000 -197.64252 -197.64252 3.6914361 7.2521495 2.5629024 1.2592565 -197.64252 0 2736100 -197.64255 -197.64255 -0.51525079 -0.26335048 -2.1041983 0.82179645 -197.64255 0 2736200 -197.64256 -197.64256 0.34821069 0.039175386 -0.41096925 1.4164259 -197.64256 0 2736300 -197.64256 -197.64256 -0.059331567 -0.07195297 -0.074473319 -0.031568413 -197.64256 0 2736400 -197.64256 -197.64256 -0.077738609 0.052990884 0.050201958 -0.33640867 -197.64256 0 2736500 -197.64256 -197.64256 -0.072290101 -0.10433171 -0.11300363 0.0004650324 -197.64256 0 2736600 -197.64256 -197.64256 -0.0015730388 -0.002172066 -0.0032470308 0.00069998029 -197.64256 0 2736700 -197.64256 -197.64256 -0.00025507992 0.0014839001 -0.0037875183 0.0015383784 -197.64256 0 2736708 -197.64256 -197.64256 0.0021242113 0.0079325677 0.004092273 -0.005652207 -197.64256 0 Loop time of 13.8268 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.640659718 -197.64256203 -197.64256203 Force two-norm initial, final = 0.544962 4.32864e-05 Force max component initial, final = 0.499921 3.23871e-05 Final line search alpha, max atom move = 1 3.23871e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.897 | 11.897 | 11.897 | 0.0 | 86.05 Neigh | 1.0533 | 1.0533 | 1.0533 | 0.0 | 7.62 Comm | 0.25338 | 0.25338 | 0.25338 | 0.0 | 1.83 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.022123 | 0.022123 | 0.022123 | 0.0 | 0.16 Other | | 0.6002 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 231 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2736708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2736708 -197.59084 -197.59084 18.145076 -40.853168 -6.8063235 102.09472 -197.59084 0 2736800 -197.59211 -197.59211 2.2736413 1.3881504 2.8247759 2.6079975 -197.59211 0 2736900 -197.59214 -197.59214 0.99627247 2.2556621 2.0552922 -1.3221369 -197.59214 0 2737000 -197.59215 -197.59215 -1.3029209 -1.7484561 -1.7689134 -0.39139318 -197.59215 0 2737100 -197.59216 -197.59216 -0.39723388 -0.3911729 -0.40494726 -0.39558149 -197.59216 0 2737200 -197.59216 -197.59216 0.0051139204 -0.027036308 -0.024873479 0.067251548 -197.59216 0 2737300 -197.59216 -197.59216 -0.0064547424 -0.0030285683 0.017030408 -0.033366067 -197.59216 0 2737400 -197.59216 -197.59216 -0.004766352 -0.0032510162 -0.002451465 -0.0085965749 -197.59216 0 2737500 -197.59216 -197.59216 -0.00032153131 -0.00043123026 -0.00012776313 -0.00040560055 -197.59216 0 2737600 -197.59216 -197.59216 8.1223245e-08 7.3349486e-08 8.2235272e-08 8.8084976e-08 -197.59216 0 2737700 -197.59216 -197.59216 -2.1444379e-09 1.6883441e-09 -7.0659152e-09 -1.0557427e-09 -197.59216 0 2737800 -197.59216 -197.59216 4.5078413e-09 5.8886238e-09 5.3173565e-09 2.3175435e-09 -197.59216 0 2737900 -197.59216 -197.59216 -8.915874e-10 -1.1765909e-09 -8.4566043e-10 -6.5251086e-10 -197.59216 0 2737943 -197.59216 -197.59216 -2.8036992e-10 -2.7424362e-10 -2.7883275e-10 -2.8803339e-10 -197.59216 0 Loop time of 20.4438 on 1 procs for 1235 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.590842716 -197.592157505 -197.592157505 Force two-norm initial, final = 0.456302 2.39362e-12 Force max component initial, final = 0.416745 1.17561e-12 Final line search alpha, max atom move = 1 1.17561e-12 Iterations, force evaluations = 1235 2470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.128 | 18.128 | 18.128 | 0.0 | 88.67 Neigh | 1.1715 | 1.1715 | 1.1715 | 0.0 | 5.73 Comm | 0.36889 | 0.36889 | 0.36889 | 0.0 | 1.80 Output | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.00 Modify | 0.0025866 | 0.0025866 | 0.0025866 | 0.0 | 0.01 Other | | 0.772 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 295 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2737943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2737943 -197.55195 -197.55195 13.694412 -33.409465 -5.2214058 79.714108 -197.55195 0 2738000 -197.55267 -197.55267 0.99627852 0.599507 -4.0392667 6.4285953 -197.55267 0 2738100 -197.55273 -197.55273 -1.4130666 -0.33648941 -0.18837251 -3.7143378 -197.55273 0 2738200 -197.55275 -197.55275 -0.25854946 -2.2002763 -0.11423645 1.5388643 -197.55275 0 2738300 -197.55275 -197.55275 0.070095384 0.041224067 -0.0034017939 0.17246388 -197.55275 0 2738400 -197.55275 -197.55275 0.20846339 0.22740572 0.22525958 0.17272488 -197.55275 0 2738500 -197.55275 -197.55275 0.01186843 0.026044589 0.025104784 -0.015544083 -197.55275 0 2738600 -197.55275 -197.55275 0.015381215 0.0055713111 0.0034773992 0.037094935 -197.55275 0 2738700 -197.55275 -197.55275 -0.010135697 -0.021407277 0.0020552959 -0.011055108 -197.55275 0 2738800 -197.55275 -197.55275 -0.0038259792 -0.0057445339 -0.0043233848 -0.0014100189 -197.55275 0 2738900 -197.55275 -197.55275 0.001447189 0.0058692349 -0.0064384698 0.0049108019 -197.55275 0 2739000 -197.55275 -197.55275 0.017620332 0.016373903 0.015922371 0.020564722 -197.55275 0 2739034 -197.55275 -197.55275 0.002218461 0.0030423931 -0.00015257813 0.003765568 -197.55275 0 Loop time of 18.4457 on 1 procs for 1091 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.551952979 -197.552752011 -197.552752011 Force two-norm initial, final = 0.358607 2.75328e-05 Force max component initial, final = 0.325455 1.53726e-05 Final line search alpha, max atom move = 1 1.53726e-05 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.836 | 15.836 | 15.836 | 0.0 | 85.85 Neigh | 1.5264 | 1.5264 | 1.5264 | 0.0 | 8.28 Comm | 0.39294 | 0.39294 | 0.39294 | 0.0 | 2.13 Output | 0.0086629 | 0.0086629 | 0.0086629 | 0.0 | 0.05 Modify | 0.002351 | 0.002351 | 0.002351 | 0.0 | 0.01 Other | | 0.6796 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 370 Dangerous builds = 298 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2739034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2739034 -197.52473 -197.52473 9.6901529 -23.105225 -3.7877159 55.9634 -197.52473 0 2739100 -197.5251 -197.5251 -2.5536104 -0.95470536 -4.2233844 -2.4827414 -197.5251 0 2739200 -197.52512 -197.52512 -2.9599699 -2.8870647 -1.5189554 -4.4738896 -197.52512 0 2739300 -197.52513 -197.52513 -0.35991411 -0.65423905 -0.44984899 0.024345703 -197.52513 0 2739400 -197.52513 -197.52513 0.0085351979 -0.011735488 0.0051740939 0.032166988 -197.52513 0 2739500 -197.52513 -197.52513 0.026388071 0.067004693 -0.065855616 0.078015135 -197.52513 0 2739600 -197.52513 -197.52513 -0.051330835 -0.015201696 -0.022696067 -0.11609474 -197.52513 0 2739700 -197.52513 -197.52513 0.0013393437 0.0010306422 0.0015082394 0.0014791495 -197.52513 0 2739747 -197.52513 -197.52513 7.9448846e-05 8.2253079e-05 7.7878456e-05 7.8215003e-05 -197.52513 0 Loop time of 11.967 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.524733848 -197.525128446 -197.525128446 Force two-norm initial, final = 0.251275 1.61749e-06 Force max component initial, final = 0.228522 3.35941e-07 Final line search alpha, max atom move = 0.5 1.67971e-07 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.283 | 10.283 | 10.283 | 0.0 | 85.93 Neigh | 1.0004 | 1.0004 | 1.0004 | 0.0 | 8.36 Comm | 0.23474 | 0.23474 | 0.23474 | 0.0 | 1.96 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.001528 | 0.001528 | 0.001528 | 0.0 | 0.01 Other | | 0.4469 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 218 Dangerous builds = 151 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2739747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2739747 -197.50966 -197.50966 7.0099023 -10.981413 -0.1333195 32.144439 -197.50966 0 2739800 -197.50978 -197.50978 -0.96556629 -0.95344237 1.7138654 -3.6571219 -197.50978 0 2739900 -197.50979 -197.50979 0.68627744 -0.74611448 0.79553204 2.0094148 -197.50979 0 2740000 -197.50979 -197.50979 -0.4035333 -0.31681143 -0.36748852 -0.52629994 -197.50979 0 2740100 -197.50979 -197.50979 0.033591059 0.039384778 0.049837889 0.01155051 -197.50979 0 2740200 -197.50979 -197.50979 -0.002137296 0.028753991 0.011993421 -0.0471593 -197.50979 0 2740300 -197.50979 -197.50979 0.050882152 -0.039452783 -0.042367121 0.23446636 -197.50979 0 2740400 -197.50979 -197.50979 0.0011354151 -0.00024382131 0.011899916 -0.0082498494 -197.50979 0 2740500 -197.50979 -197.50979 4.3141346e-05 3.1752055e-05 6.8939125e-05 2.8732859e-05 -197.50979 0 2740580 -197.50979 -197.50979 5.4386345e-08 -4.7730411e-08 4.5404146e-07 -2.4315202e-07 -197.50979 0 Loop time of 13.1084 on 1 procs for 833 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.509658911 -197.509790436 -197.509790436 Force two-norm initial, final = 0.140793 5.32191e-09 Force max component initial, final = 0.131274 1.85434e-09 Final line search alpha, max atom move = 1 1.85434e-09 Iterations, force evaluations = 833 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.168 | 12.168 | 12.168 | 0.0 | 92.83 Neigh | 0.27252 | 0.27252 | 0.27252 | 0.0 | 2.08 Comm | 0.20534 | 0.20534 | 0.20534 | 0.0 | 1.57 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0099354 | 0.0099354 | 0.0099354 | 0.0 | 0.08 Other | | 0.452 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 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 : 2740580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2740580 -197.5069 -197.5069 1.2844621 -3.2925088 0.54212874 6.6037662 -197.5069 0 2740600 -197.5069 -197.5069 0.20411444 0.40061546 0.07011883 0.14160903 -197.5069 0 2740700 -197.50691 -197.50691 0.22281731 0.16523008 0.22702108 0.27620078 -197.50691 0 2740800 -197.50691 -197.50691 -0.0044122111 -0.011354395 -0.014623815 0.012741577 -197.50691 0 2740900 -197.50691 -197.50691 -0.0051245059 -0.0044868456 -0.014913843 0.0040271711 -197.50691 0 2741000 -197.50691 -197.50691 -0.0026135521 -0.0062114087 -0.0056583415 0.004029094 -197.50691 0 2741100 -197.50691 -197.50691 0.012924692 0.014219124 0.013341684 0.011213268 -197.50691 0 2741200 -197.50691 -197.50691 -0.0015084901 -0.0026664708 -0.0029322808 0.0010732815 -197.50691 0 2741300 -197.50691 -197.50691 0.00011422191 -8.0879165e-05 4.7537684e-05 0.00037600721 -197.50691 0 2741304 -197.50691 -197.50691 1.5401133e-05 -0.00010877396 0.00019234241 -3.7365044e-05 -197.50691 0 Loop time of 11.2093 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 = -197.506895089 -197.506905529 -197.506905529 Force two-norm initial, final = 0.0309714 4.87638e-06 Force max component initial, final = 0.026971 1.07858e-06 Final line search alpha, max atom move = 1 1.07858e-06 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.46 | 10.46 | 10.46 | 0.0 | 93.31 Neigh | 0.01153 | 0.01153 | 0.01153 | 0.0 | 0.10 Comm | 0.17408 | 0.17408 | 0.17408 | 0.0 | 1.55 Output | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.00 Modify | 0.013663 | 0.013663 | 0.013663 | 0.0 | 0.12 Other | | 0.5502 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 2741304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2741304 -197.51649 -197.51649 -4.6910629 6.9505025 -0.038873105 -20.984818 -197.51649 0 2741400 -197.51655 -197.51655 0.75911 0.8471588 0.70070605 0.72946517 -197.51655 0 2741500 -197.51655 -197.51655 -0.065915186 0.12235338 0.073847139 -0.39394607 -197.51655 0 2741600 -197.51655 -197.51655 -0.005598953 -0.031120997 -0.026857749 0.041181887 -197.51655 0 2741700 -197.51655 -197.51655 0.02917792 0.033515107 0.03317633 0.020842322 -197.51655 0 2741800 -197.51655 -197.51655 -0.0028045993 0.0081168846 -0.0012474957 -0.015283187 -197.51655 0 2741900 -197.51655 -197.51655 0.0036088148 0.0014089296 0.0038101119 0.0056074028 -197.51655 0 2742000 -197.51655 -197.51655 0.018250791 0.021970645 0.022767881 0.010013847 -197.51655 0 2742100 -197.51655 -197.51655 0.0030846108 0.0036619481 0.006266238 -0.00067435368 -197.51655 0 2742200 -197.51655 -197.51655 0.0027964535 0.0021261022 0.0054827294 0.00078052887 -197.51655 0 2742300 -197.51655 -197.51655 0.00038471829 0.0019363562 0.0012314758 -0.0020136771 -197.51655 0 2742363 -197.51655 -197.51655 0.00071601979 -0.0060611349 0.0012380291 0.0069711652 -197.51655 0 Loop time of 16.9607 on 1 procs for 1059 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.516494381 -197.516550732 -197.516550732 Force two-norm initial, final = 0.0915989 3.81144e-05 Force max component initial, final = 0.0857071 2.84723e-05 Final line search alpha, max atom move = 1 2.84723e-05 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.593 | 15.593 | 15.593 | 0.0 | 91.94 Neigh | 0.42307 | 0.42307 | 0.42307 | 0.0 | 2.49 Comm | 0.228 | 0.228 | 0.228 | 0.0 | 1.34 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.00 Modify | 0.0023539 | 0.0023539 | 0.0023539 | 0.0 | 0.01 Other | | 0.7135 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 122 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2742363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2742363 -197.53827 -197.53827 -7.4667692 18.914482 1.9353885 -43.250179 -197.53827 0 2742400 -197.5385 -197.5385 -1.6289969 -2.98608 2.6327786 -4.5336894 -197.5385 0 2742500 -197.53851 -197.53851 -0.48194281 1.0198703 -2.4696773 0.0039786279 -197.53851 0 2742600 -197.53852 -197.53852 -0.33593177 -0.60823577 -0.48772134 0.088161802 -197.53852 0 2742700 -197.53852 -197.53852 0.056650926 0.042904304 0.04328472 0.083763753 -197.53852 0 2742800 -197.53852 -197.53852 0.015155105 0.0012828269 0.0029672608 0.041215227 -197.53852 0 2742900 -197.53852 -197.53852 0.040567356 0.015260253 0.030908507 0.075533309 -197.53852 0 2743000 -197.53852 -197.53852 0.01445265 0.015637047 0.010024646 0.017696256 -197.53852 0 2743100 -197.53852 -197.53852 0.0015789976 0.0065889851 -0.0006130541 -0.0012389382 -197.53852 0 2743200 -197.53852 -197.53852 0.0029957474 -0.00030248854 0.004948418 0.0043413128 -197.53852 0 2743300 -197.53852 -197.53852 -0.00044377121 0.00057729263 -0.003576197 0.0016675908 -197.53852 0 2743400 -197.53852 -197.53852 -0.0037515915 -0.0040703909 -0.0033054872 -0.0038788963 -197.53852 0 2743500 -197.53852 -197.53852 -5.1668748e-06 -1.9183337e-05 -1.8937742e-05 2.2620455e-05 -197.53852 0 2743508 -197.53852 -197.53852 2.1532857e-06 4.3280447e-06 4.9643005e-06 -2.8324881e-06 -197.53852 0 Loop time of 18.1237 on 1 procs for 1145 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.538270083 -197.53851868 -197.53851868 Force two-norm initial, final = 0.195742 1.21633e-07 Force max component initial, final = 0.176635 2.60616e-08 Final line search alpha, max atom move = 0.5 1.30308e-08 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.903 | 16.903 | 16.903 | 0.0 | 93.26 Neigh | 0.35766 | 0.35766 | 0.35766 | 0.0 | 1.97 Comm | 0.21345 | 0.21345 | 0.21345 | 0.0 | 1.18 Output | 0.012842 | 0.012842 | 0.012842 | 0.0 | 0.07 Modify | 0.0026968 | 0.0026968 | 0.0026968 | 0.0 | 0.01 Other | | 0.6341 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 2743508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2743508 -197.57186 -197.57186 -11.556832 27.810897 4.8184484 -67.299841 -197.57186 0 2743600 -197.57242 -197.57242 -2.1992673 -2.8889648 -3.0290665 -0.67977058 -197.57242 0 2743700 -197.57244 -197.57244 0.9780577 0.57233333 3.8944171 -1.5325773 -197.57244 0 2743800 -197.57244 -197.57244 0.37362537 0.1960323 0.38674115 0.53810265 -197.57244 0 2743900 -197.57245 -197.57245 0.035060995 0.060133395 0.057640865 -0.012591275 -197.57245 0 2744000 -197.57245 -197.57245 0.0018467489 0.13761351 0.13080051 -0.26287377 -197.57245 0 2744100 -197.57245 -197.57245 0.011958606 0.01226887 0.01290951 0.010697439 -197.57245 0 2744200 -197.57245 -197.57245 -0.037344513 -0.033664778 -0.029233218 -0.049135542 -197.57245 0 2744257 -197.57245 -197.57245 -1.2154952e-05 -4.4764687e-05 3.7511664e-06 4.5486645e-06 -197.57245 0 Loop time of 12.6909 on 1 procs for 749 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.571859789 -197.57244587 -197.57244587 Force two-norm initial, final = 0.30222 2.47681e-06 Force max component initial, final = 0.27483 5.66236e-07 Final line search alpha, max atom move = 0.5 2.83118e-07 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.856 | 10.856 | 10.856 | 0.0 | 85.54 Neigh | 1.0771 | 1.0771 | 1.0771 | 0.0 | 8.49 Comm | 0.22339 | 0.22339 | 0.22339 | 0.0 | 1.76 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.0019219 | 0.0019219 | 0.0019219 | 0.0 | 0.02 Other | | 0.5323 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 226 Dangerous builds = 168 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2744257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2744257 -197.6167 -197.6167 -16.629851 33.987823 5.0878734 -88.965251 -197.6167 0 2744300 -197.61766 -197.61766 -1.7281546 -2.5781054 -4.942841 2.3364825 -197.61766 0 2744400 -197.61773 -197.61773 -0.4576027 -0.14222838 -0.43657275 -0.79400698 -197.61773 0 2744500 -197.61774 -197.61774 0.11771956 0.16914735 0.046931965 0.13707937 -197.61774 0 2744600 -197.61774 -197.61774 0.28492854 0.58800048 0.48932847 -0.22254331 -197.61774 0 2744700 -197.61774 -197.61774 0.29993344 0.31983118 0.54065269 0.039316453 -197.61774 0 2744800 -197.61774 -197.61774 0.0434112 0.013132976 0.060604284 0.056496338 -197.61774 0 2744900 -197.61774 -197.61774 0.0035557981 0.0028611867 0.011825673 -0.0040194655 -197.61774 0 2745000 -197.61774 -197.61774 0.0060518003 0.0015761612 0.0045069776 0.012072262 -197.61774 0 2745100 -197.61774 -197.61774 0.0026861154 8.6906886e-05 0.0027316316 0.0052398078 -197.61774 0 2745200 -197.61774 -197.61774 0.0011386987 0.00044569424 0.0013911772 0.0015792246 -197.61774 0 2745300 -197.61774 -197.61774 0.0004849231 0.00030934844 -0.00023601241 0.0013814333 -197.61774 0 2745400 -197.61774 -197.61774 -2.4794602e-05 3.0467143e-05 3.6511985e-05 -0.00014136293 -197.61774 0 2745498 -197.61774 -197.61774 -1.4814899e-09 -2.6487574e-08 1.0992398e-08 1.1050706e-08 -197.61774 0 Loop time of 19.9883 on 1 procs for 1241 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.616703536 -197.617742706 -197.617742706 Force two-norm initial, final = 0.395058 1.92629e-10 Force max component initial, final = 0.363254 1.08115e-10 Final line search alpha, max atom move = 1 1.08115e-10 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.088 | 18.088 | 18.088 | 0.0 | 90.49 Neigh | 0.73504 | 0.73504 | 0.73504 | 0.0 | 3.68 Comm | 0.43056 | 0.43056 | 0.43056 | 0.0 | 2.15 Output | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.00 Modify | 0.0026059 | 0.0026059 | 0.0026059 | 0.0 | 0.01 Other | | 0.7319 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 184 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2745498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2745498 -197.67195 -197.67195 -19.286468 41.865896 8.0736734 -107.79897 -197.67195 0 2745500 -197.67208 -197.67208 -10.783281 -17.802714 -14.916874 0.3697441 -197.67208 0 2745600 -197.67343 -197.67343 3.8457457 4.5470992 2.5735342 4.4166037 -197.67343 0 2745700 -197.67349 -197.67349 -1.2810635 -1.9017043 -0.73746187 -1.2040242 -197.67349 0 2745800 -197.6735 -197.6735 0.36835525 0.71942414 1.065986 -0.68034438 -197.6735 0 2745900 -197.6735 -197.6735 -0.17216104 -0.3805903 -0.43904245 0.30314962 -197.6735 0 2746000 -197.6735 -197.6735 -0.22931956 -0.21756411 -0.25501343 -0.21538113 -197.6735 0 2746100 -197.6735 -197.6735 0.018706787 -0.016722247 0.059949093 0.012893516 -197.6735 0 2746200 -197.6735 -197.6735 -0.00064698659 -1.7511833e-05 -0.00014691144 -0.0017765365 -197.6735 0 2746300 -197.6735 -197.6735 0.00072349281 -0.0030369677 0.0050603802 0.00014706601 -197.6735 0 2746400 -197.6735 -197.6735 0.00043292315 -0.0002957113 0.0011196769 0.00047480383 -197.6735 0 2746500 -197.6735 -197.6735 0.00027019142 0.00034094259 0.00018333087 0.00028630081 -197.6735 0 2746600 -197.6735 -197.6735 3.9075644e-08 8.5236997e-06 -7.1571941e-06 -1.2492787e-06 -197.6735 0 2746700 -197.6735 -197.6735 -1.8247563e-06 9.9044202e-07 -2.5358102e-06 -3.9289009e-06 -197.6735 0 2746785 -197.6735 -197.6735 -3.647513e-08 -2.6165055e-07 2.2200659e-07 -6.9781431e-08 -197.6735 0 Loop time of 21.0445 on 1 procs for 1287 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.671945533 -197.673504991 -197.673504991 Force two-norm initial, final = 0.480129 1.63943e-09 Force max component initial, final = 0.44007 1.0677e-09 Final line search alpha, max atom move = 1 1.0677e-09 Iterations, force evaluations = 1287 2572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.849 | 18.849 | 18.849 | 0.0 | 89.57 Neigh | 1.019 | 1.019 | 1.019 | 0.0 | 4.84 Comm | 0.34099 | 0.34099 | 0.34099 | 0.0 | 1.62 Output | 0.00060201 | 0.00060201 | 0.00060201 | 0.0 | 0.00 Modify | 0.010877 | 0.010877 | 0.010877 | 0.0 | 0.05 Other | | 0.8243 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 275 Dangerous builds = 194 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2746785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2746785 -197.73626 -197.73626 -22.122549 46.416687 10.805805 -123.59014 -197.73626 0 2746800 -197.7379 -197.7379 6.4410606 12.6401 -2.5388945 9.2219767 -197.7379 0 2746900 -197.73831 -197.73831 -1.1739225 -0.032176192 -0.78175364 -2.7078377 -197.73831 0 2747000 -197.73835 -197.73835 -0.93146293 -1.0497589 -2.2255175 0.48088762 -197.73835 0 2747100 -197.73837 -197.73837 0.040436043 0.19707685 0.28500448 -0.3607732 -197.73837 0 2747200 -197.73837 -197.73837 0.32668506 0.23155226 0.22610951 0.5223934 -197.73837 0 2747300 -197.73837 -197.73837 0.010945082 0.019672434 0.019530893 -0.0063680795 -197.73837 0 2747400 -197.73837 -197.73837 0.0026206867 -0.015798622 -0.0017162171 0.025376899 -197.73837 0 2747500 -197.73837 -197.73837 -0.0017480459 0.014277878 -0.0021909189 -0.017331096 -197.73837 0 2747600 -197.73837 -197.73837 0.0050383835 0.0092198171 0.017186783 -0.01129145 -197.73837 0 2747700 -197.73837 -197.73837 0.0077350094 0.0055453304 0.0086330558 0.0090266419 -197.73837 0 2747800 -197.73837 -197.73837 -0.00056960202 -0.0037869138 -0.0021974008 0.0042755085 -197.73837 0 2747900 -197.73837 -197.73837 7.7079697e-05 -0.0003339977 0.00055103076 1.4206035e-05 -197.73837 0 2747919 -197.73837 -197.73837 1.325162e-05 1.491606e-05 1.2374483e-05 1.2464316e-05 -197.73837 0 Loop time of 18.6896 on 1 procs for 1134 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.736263929 -197.738366259 -197.738366259 Force two-norm initial, final = 0.548657 1.6535e-07 Force max component initial, final = 0.504423 6.08498e-08 Final line search alpha, max atom move = 0.5 3.04249e-08 Iterations, force evaluations = 1134 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.391 | 16.391 | 16.391 | 0.0 | 87.70 Neigh | 1.206 | 1.206 | 1.206 | 0.0 | 6.45 Comm | 0.34842 | 0.34842 | 0.34842 | 0.0 | 1.86 Output | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.00 Modify | 0.0024045 | 0.0024045 | 0.0024045 | 0.0 | 0.01 Other | | 0.7416 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 260 Dangerous builds = 196 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2747919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2747919 -197.80794 -197.80794 -24.282475 48.424477 14.14374 -135.41564 -197.80794 0 2748000 -197.81042 -197.81042 1.5302794 6.3108868 -0.27676428 -1.4432842 -197.81042 0 2748100 -197.81053 -197.81053 -0.92158401 -1.4748132 -1.6801106 0.39017177 -197.81053 0 2748200 -197.81054 -197.81054 0.15968764 0.13580732 0.13858811 0.2046675 -197.81054 0 2748300 -197.81054 -197.81054 0.067387513 0.080693653 0.080906265 0.040562621 -197.81054 0 2748400 -197.81054 -197.81054 -0.072803624 -0.052539488 -0.052733915 -0.11313747 -197.81054 0 2748500 -197.81054 -197.81054 0.015298157 0.019835483 0.019852876 0.0062061142 -197.81054 0 2748600 -197.81054 -197.81054 -0.00092692878 -0.0022052274 -0.00080067689 0.00022511792 -197.81054 0 2748658 -197.81054 -197.81054 -1.4057557e-06 -3.4906844e-05 1.8000509e-07 3.0509571e-05 -197.81054 0 Loop time of 12.501 on 1 procs for 739 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.807939905 -197.810538825 -197.810538825 Force two-norm initial, final = 0.598631 1.81888e-06 Force max component initial, final = 0.552549 3.48501e-07 Final line search alpha, max atom move = 0.5 1.7425e-07 Iterations, force evaluations = 739 1477 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.787 | 10.787 | 10.787 | 0.0 | 86.29 Neigh | 0.98399 | 0.98399 | 0.98399 | 0.0 | 7.87 Comm | 0.21797 | 0.21797 | 0.21797 | 0.0 | 1.74 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0016451 | 0.0016451 | 0.0016451 | 0.0 | 0.01 Other | | 0.5102 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 232 Dangerous builds = 164 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2748658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2748658 -197.88474 -197.88474 -24.87789 47.880904 19.610912 -142.12548 -197.88474 0 2748700 -197.88736 -197.88736 -9.1979838 -8.5337776 -21.838268 2.7780943 -197.88736 0 2748800 -197.88767 -197.88767 -1.2694589 -0.31943959 1.059222 -4.5481592 -197.88767 0 2748900 -197.8877 -197.8877 0.40646256 0.36742255 0.35902928 0.49293585 -197.8877 0 2749000 -197.88771 -197.88771 -0.17111336 -0.10491117 -0.27925392 -0.12917497 -197.88771 0 2749100 -197.88771 -197.88771 0.17520595 0.2931469 0.37184877 -0.1393778 -197.88771 0 2749200 -197.88771 -197.88771 0.1200789 0.243593 0.23450611 -0.1178624 -197.88771 0 2749300 -197.88771 -197.88771 0.082593588 0.20979726 0.18782851 -0.14984501 -197.88771 0 2749400 -197.88771 -197.88771 -0.10872087 -0.11681129 -0.11419126 -0.095160045 -197.88771 0 2749500 -197.88771 -197.88771 0.0088084717 0.0024095944 0.014617987 0.0093978333 -197.88771 0 2749600 -197.88771 -197.88771 0.018117257 0.0044406424 0.0075506813 0.042360447 -197.88771 0 2749700 -197.88771 -197.88771 0.0097443541 -0.0058575773 -0.0066510489 0.041741689 -197.88771 0 2749770 -197.88771 -197.88771 -0.0022498193 -0.0024995198 -0.0029160474 -0.0013338909 -197.88771 0 Loop time of 18.5635 on 1 procs for 1112 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.884744065 -197.88770779 -197.88770779 Force two-norm initial, final = 0.626668 1.66008e-05 Force max component initial, final = 0.579773 1.18926e-05 Final line search alpha, max atom move = 1 1.18926e-05 Iterations, force evaluations = 1112 2223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.14 | 16.14 | 16.14 | 0.0 | 86.95 Neigh | 1.278 | 1.278 | 1.278 | 0.0 | 6.88 Comm | 0.38675 | 0.38675 | 0.38675 | 0.0 | 2.08 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.018829 | 0.018829 | 0.018829 | 0.0 | 0.10 Other | | 0.7393 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43186 ave 43186 max 43186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43186 Ave neighs/atom = 372.293 Neighbor list builds = 285 Dangerous builds = 215 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2749770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2749770 -197.96384 -197.96384 -25.786266 43.308125 24.322841 -144.98976 -197.96384 0 2749800 -197.96651 -197.96651 -11.985599 -44.263073 6.2342464 2.0720305 -197.96651 0 2749900 -197.96693 -197.96693 1.4379834 2.1788014 -0.29479456 2.4299434 -197.96693 0 2750000 -197.96698 -197.96698 -0.50188972 -0.83107834 -0.92375852 0.24916771 -197.96698 0 2750100 -197.96699 -197.96699 -1.9521953 -3.5897438 -0.86973391 -1.3971084 -197.96699 0 2750200 -197.96699 -197.96699 -0.090496233 0.24357281 0.022248836 -0.53731034 -197.96699 0 2750300 -197.96699 -197.96699 -0.16797214 -0.10086778 -0.092133752 -0.31091488 -197.96699 0 2750400 -197.96699 -197.96699 -0.087546607 -0.21443064 -0.21886487 0.17065569 -197.96699 0 2750500 -197.96699 -197.96699 0.076927629 0.12811302 0.12957681 -0.026906942 -197.96699 0 2750600 -197.96699 -197.96699 -0.13769483 -0.15007404 -0.15381685 -0.1091936 -197.96699 0 2750700 -197.96699 -197.96699 -0.10658497 -0.18031654 -0.18838788 0.048949519 -197.96699 0 2750800 -197.96699 -197.96699 -0.0062068426 -0.0097796439 -0.022366244 0.01352536 -197.96699 0 2750900 -197.96699 -197.96699 -0.018493297 -0.016261135 -0.018173308 -0.021045447 -197.96699 0 2750949 -197.96699 -197.96699 -0.00019880749 -0.00019814112 -0.00020892904 -0.00018935232 -197.96699 0 Loop time of 19.0029 on 1 procs for 1179 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.963837056 -197.966991283 -197.966991283 Force two-norm initial, final = 0.635007 5.46641e-06 Force max component initial, final = 0.591292 1.16379e-06 Final line search alpha, max atom move = 0.5 5.81897e-07 Iterations, force evaluations = 1179 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.245 | 17.245 | 17.245 | 0.0 | 90.75 Neigh | 0.69725 | 0.69725 | 0.69725 | 0.0 | 3.67 Comm | 0.29412 | 0.29412 | 0.29412 | 0.0 | 1.55 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.00 Modify | 0.010758 | 0.010758 | 0.010758 | 0.0 | 0.06 Other | | 0.7555 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 191 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2750949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2750949 -198.04187 -198.04187 -24.098481 35.765156 29.816855 -137.87745 -198.04187 0 2751000 -198.04455 -198.04455 1.7380969 -5.9547577 4.717785 6.4512635 -198.04455 0 2751100 -198.04484 -198.04484 -0.53958862 -1.5070033 -2.6041876 2.4924251 -198.04484 0 2751200 -198.04489 -198.04489 -1.3686616 2.4589966 -3.6409897 -2.9239917 -198.04489 0 2751300 -198.0449 -198.0449 -0.096913203 -0.016418362 -0.036326492 -0.23799476 -198.0449 0 2751400 -198.04491 -198.04491 0.072112913 0.0058903868 -0.17478152 0.38522987 -198.04491 0 2751500 -198.04491 -198.04491 -0.12564284 -0.22526015 -0.19269338 0.041025014 -198.04491 0 2751600 -198.04491 -198.04491 -0.13111904 -0.2337192 -0.26646358 0.10682566 -198.04491 0 2751700 -198.04491 -198.04491 0.084283302 -0.063192778 0.037872328 0.27817036 -198.04491 0 2751800 -198.04491 -198.04491 0.15937972 0.17223453 0.34994434 -0.044039726 -198.04491 0 2751900 -198.04491 -198.04491 0.090179931 0.15593753 0.1610986 -0.046496336 -198.04491 0 2752000 -198.04491 -198.04491 0.094021885 0.16543111 0.17308805 -0.056453502 -198.04491 0 2752100 -198.04491 -198.04491 0.066886264 0.09366631 0.091598402 0.015394078 -198.04491 0 2752200 -198.04491 -198.04491 -0.0031009507 0.01642264 0.017053649 -0.042779141 -198.04491 0 2752300 -198.04491 -198.04491 0.097350986 0.065462145 0.062558261 0.16403255 -198.04491 0 2752400 -198.04491 -198.04491 0.057772783 0.044139819 0.0438153 0.085363229 -198.04491 0 2752500 -198.04491 -198.04491 0.0183531 0.026787593 0.0316578 -0.003386094 -198.04491 0 2752600 -198.04491 -198.04491 0.070392608 0.10250301 0.050356266 0.058318551 -198.04491 0 2752700 -198.04491 -198.04491 0.0059414324 0.0054171378 0.0075094472 0.0048977121 -198.04491 0 2752800 -198.04491 -198.04491 -0.0030270218 -0.0063803657 -0.0065180279 0.0038173284 -198.04491 0 2752900 -198.04491 -198.04491 0.0064688218 0.0093483041 0.0099529902 0.00010517108 -198.04491 0 2753000 -198.04491 -198.04491 5.0360005e-05 0.003763822 -0.0046114401 0.00099869816 -198.04491 0 2753100 -198.04491 -198.04491 6.7559126e-05 6.2728548e-05 5.1531635e-05 8.8417195e-05 -198.04491 0 2753113 -198.04491 -198.04491 -1.522635e-07 -1.4969705e-07 -2.4383447e-07 -6.3258964e-08 -198.04491 0 Loop time of 34.5431 on 1 procs for 2164 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.041874066 -198.044906854 -198.044906854 Force two-norm initial, final = 0.603365 1.1549e-08 Force max component initial, final = 0.562131 2.71878e-09 Final line search alpha, max atom move = 0.5 1.35939e-09 Iterations, force evaluations = 2164 4325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.154 | 31.154 | 31.154 | 0.0 | 90.19 Neigh | 1.3189 | 1.3189 | 1.3189 | 0.0 | 3.82 Comm | 0.6556 | 0.6556 | 0.6556 | 0.0 | 1.90 Output | 0.0010467 | 0.0010467 | 0.0010467 | 0.0 | 0.00 Modify | 0.0046437 | 0.0046437 | 0.0046437 | 0.0 | 0.01 Other | | 1.408 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 304 Dangerous builds = 217 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2753113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2753113 -198.11497 -198.11497 -23.027737 23.953649 35.142768 -128.17963 -198.11497 0 2753200 -198.11747 -198.11747 -1.755705 4.089014 -7.2411459 -2.1149831 -198.11747 0 2753300 -198.11762 -198.11762 -0.4825486 -0.16926258 -0.84538076 -0.43300247 -198.11762 0 2753400 -198.11764 -198.11764 0.67272286 2.4290033 -0.092769722 -0.318065 -198.11764 0 2753500 -198.11765 -198.11765 -0.27344453 -0.22796658 -0.026564245 -0.56580277 -198.11765 0 2753600 -198.11765 -198.11765 -0.06903541 -0.38482812 -0.042898333 0.22062022 -198.11765 0 2753700 -198.11765 -198.11765 -0.098501661 -0.22803927 -0.24034313 0.17287742 -198.11765 0 2753800 -198.11765 -198.11765 -0.048653021 0.083935595 -0.6557635 0.42586884 -198.11765 0 2753900 -198.11765 -198.11765 0.41887033 0.70229648 0.47401455 0.08029995 -198.11765 0 2754000 -198.11765 -198.11765 -0.18260294 -0.10437008 0.00086299224 -0.44430172 -198.11765 0 2754100 -198.11765 -198.11765 -0.22957 -0.10461935 -0.10530221 -0.47878846 -198.11765 0 2754200 -198.11765 -198.11765 -0.047480485 -0.028372956 -0.017786166 -0.096282333 -198.11765 0 2754300 -198.11765 -198.11765 -0.0316857 -0.13450229 -0.019511372 0.05895656 -198.11765 0 2754400 -198.11765 -198.11765 -0.017095088 -0.040549255 -0.010306232 -0.00042977776 -198.11765 0 2754500 -198.11765 -198.11765 0.0085895279 0.017969075 -0.0015040928 0.0093036019 -198.11765 0 2754578 -198.11765 -198.11765 2.0319319e-06 1.8530421e-06 8.5975712e-07 3.3829966e-06 -198.11765 0 Loop time of 23.5568 on 1 procs for 1465 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.114970169 -198.117649294 -198.117649294 Force two-norm initial, final = 0.559912 9.70676e-08 Force max component initial, final = 0.522517 2.27791e-08 Final line search alpha, max atom move = 0.5 1.13895e-08 Iterations, force evaluations = 1465 2929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.221 | 21.221 | 21.221 | 0.0 | 90.09 Neigh | 0.98977 | 0.98977 | 0.98977 | 0.0 | 4.20 Comm | 0.34743 | 0.34743 | 0.34743 | 0.0 | 1.47 Output | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.00 Modify | 0.015333 | 0.015333 | 0.015333 | 0.0 | 0.07 Other | | 0.9823 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 243 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2754578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2754578 -198.17921 -198.17921 -19.258235 9.4607565 40.597538 -107.833 -198.17921 0 2754600 -198.18085 -198.18085 4.0494651 0.46557746 7.1514769 4.5313408 -198.18085 0 2754700 -198.18117 -198.18117 1.9901256 0.84752266 0.48800008 4.6348539 -198.18117 0 2754800 -198.18122 -198.18122 0.071517372 0.92004501 -0.012342122 -0.69315078 -198.18122 0 2754900 -198.18123 -198.18123 -0.15710858 0.005500302 -0.034854379 -0.44197166 -198.18123 0 2755000 -198.18123 -198.18123 0.42989382 0.48192182 0.36396989 0.44378976 -198.18123 0 2755100 -198.18123 -198.18123 -0.15097247 -0.10950652 -0.10618302 -0.23722787 -198.18123 0 2755200 -198.18123 -198.18123 0.18282139 0.072150027 0.14354295 0.33277119 -198.18123 0 2755300 -198.18123 -198.18123 0.054635599 0.03245872 -0.091292039 0.22274012 -198.18123 0 2755400 -198.18123 -198.18123 0.0017274043 0.017723476 0.0013279635 -0.013869227 -198.18123 0 2755500 -198.18123 -198.18123 -0.011842997 -0.0011599559 -0.0027557652 -0.031613271 -198.18123 0 2755600 -198.18123 -198.18123 0.0012177652 0.0077101656 -0.0012837111 -0.002773159 -198.18123 0 2755700 -198.18123 -198.18123 -0.012645168 -0.011894123 -0.012266337 -0.013775042 -198.18123 0 2755800 -198.18123 -198.18123 -0.0019435711 -0.0075108211 -0.0024615839 0.0041416917 -198.18123 0 2755801 -198.18123 -198.18123 0.00084091409 0.0017190982 0.00039234208 0.00041130204 -198.18123 0 Loop time of 19.7157 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.179211158 -198.181234085 -198.181234085 Force two-norm initial, final = 0.479557 1.62673e-05 Force max component initial, final = 0.439493 7.00449e-06 Final line search alpha, max atom move = 1 7.00449e-06 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.656 | 17.656 | 17.656 | 0.0 | 89.55 Neigh | 0.83858 | 0.83858 | 0.83858 | 0.0 | 4.25 Comm | 0.35103 | 0.35103 | 0.35103 | 0.0 | 1.78 Output | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.00 Modify | 0.010737 | 0.010737 | 0.010737 | 0.0 | 0.05 Other | | 0.8585 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 214 Dangerous builds = 157 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2755801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2755801 -198.2309 -198.2309 -13.415479 -6.2958314 48.27478 -82.225384 -198.2309 0 2755900 -198.23217 -198.23217 -0.24597517 0.31704509 -1.2157927 0.16082205 -198.23217 0 2756000 -198.23221 -198.23221 0.14994148 0.0064752925 -0.12064649 0.56399563 -198.23221 0 2756100 -198.23221 -198.23221 -0.23729357 -0.38058403 -0.075660253 -0.25563644 -198.23221 0 2756200 -198.23221 -198.23221 0.060124659 -0.085743561 -0.095589466 0.361707 -198.23221 0 2756300 -198.23221 -198.23221 0.31029723 0.141189 0.13605652 0.65364617 -198.23221 0 2756400 -198.23221 -198.23221 0.13007779 0.081290021 0.080647424 0.22829593 -198.23221 0 2756500 -198.23221 -198.23221 0.34805985 0.29485498 0.29486434 0.45446024 -198.23221 0 2756600 -198.23221 -198.23221 0.00096959264 0.0068545294 -0.031398158 0.027452407 -198.23221 0 2756700 -198.23221 -198.23221 0.047555681 0.029996697 0.067785304 0.044885043 -198.23221 0 2756800 -198.23221 -198.23221 0.0087116745 0.012548795 0.013215923 0.00037030543 -198.23221 0 2756900 -198.23221 -198.23221 0.0001467517 0.013156505 -0.0030011837 -0.0097150657 -198.23221 0 2757000 -198.23221 -198.23221 5.5594151e-05 -6.9391579e-05 -1.9253902e-05 0.00025542793 -198.23221 0 2757050 -198.23221 -198.23221 6.3986483e-06 7.0153767e-06 7.2336582e-06 4.94691e-06 -198.23221 0 Loop time of 19.8299 on 1 procs for 1249 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.23089956 -198.23221173 -198.23221173 Force two-norm initial, final = 0.395906 6.08439e-08 Force max component initial, final = 0.335058 2.94653e-08 Final line search alpha, max atom move = 1 2.94653e-08 Iterations, force evaluations = 1249 2497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.945 | 17.945 | 17.945 | 0.0 | 90.50 Neigh | 0.65844 | 0.65844 | 0.65844 | 0.0 | 3.32 Comm | 0.4252 | 0.4252 | 0.4252 | 0.0 | 2.14 Output | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.00 Modify | 0.018901 | 0.018901 | 0.018901 | 0.0 | 0.10 Other | | 0.7817 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 163 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2757050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2757050 -198.26751 -198.26751 -8.3532493 -22.078313 54.124867 -57.106301 -198.26751 0 2757100 -198.26812 -198.26812 0.98141375 -2.3447213 -1.7805725 7.0695351 -198.26812 0 2757200 -198.26818 -198.26818 0.31269669 -0.84289573 0.177098 1.6038878 -198.26818 0 2757300 -198.26819 -198.26819 1.2922141 1.6656398 1.5778542 0.63314837 -198.26819 0 2757400 -198.26819 -198.26819 0.407266 0.27463562 0.05468424 0.89247814 -198.26819 0 2757500 -198.26819 -198.26819 0.33173346 0.56184449 0.53854705 -0.10519117 -198.26819 0 2757600 -198.26819 -198.26819 0.1172931 0.23400491 0.24768186 -0.12980745 -198.26819 0 2757700 -198.26819 -198.26819 -0.10682776 -0.0030471008 0.0010460643 -0.31848224 -198.26819 0 2757800 -198.26819 -198.26819 -0.00019972714 0.050607867 -0.027504796 -0.023702252 -198.26819 0 2757900 -198.26819 -198.26819 0.007542699 -0.030391194 0.048772885 0.0042464056 -198.26819 0 2758000 -198.26819 -198.26819 -0.0065555239 -0.015164722 -0.00821637 0.00371452 -198.26819 0 2758100 -198.26819 -198.26819 -0.0074441889 -0.001772217 -0.0064413378 -0.014119012 -198.26819 0 2758200 -198.26819 -198.26819 -3.0150322e-06 -1.1865046e-06 -9.7059805e-07 -6.8879938e-06 -198.26819 0 2758300 -198.26819 -198.26819 2.2364505e-06 2.3933923e-06 2.8610554e-06 1.4549037e-06 -198.26819 0 2758367 -198.26819 -198.26819 -7.8970466e-07 -1.0042344e-06 -1.1932137e-06 -1.7166586e-07 -198.26819 0 Loop time of 21.092 on 1 procs for 1317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.267505282 -198.268191848 -198.268191848 Force two-norm initial, final = 0.336813 6.41213e-09 Force max component initial, final = 0.232671 4.85966e-09 Final line search alpha, max atom move = 1 4.85966e-09 Iterations, force evaluations = 1317 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.891 | 18.891 | 18.891 | 0.0 | 89.56 Neigh | 0.88937 | 0.88937 | 0.88937 | 0.0 | 4.22 Comm | 0.414 | 0.414 | 0.414 | 0.0 | 1.96 Output | 0.00062299 | 0.00062299 | 0.00062299 | 0.0 | 0.00 Modify | 0.010885 | 0.010885 | 0.010885 | 0.0 | 0.05 Other | | 0.8865 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7103 ave 7103 max 7103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 210 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2758367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2758367 -198.28821 -198.28821 -3.858217 -37.107264 56.499165 -30.966551 -198.28821 0 2758400 -198.28845 -198.28845 0.17342804 3.8157729 1.055514 -4.3510028 -198.28845 0 2758500 -198.28848 -198.28848 0.33947114 0.57935259 0.7075082 -0.26844736 -198.28848 0 2758600 -198.28849 -198.28849 0.27106904 0.42399466 0.40639639 -0.017183931 -198.28849 0 2758700 -198.28849 -198.28849 0.33054695 0.20536887 0.18949583 0.59677613 -198.28849 0 2758800 -198.28849 -198.28849 0.3369109 0.081366206 0.13253439 0.79683211 -198.28849 0 2758900 -198.28849 -198.28849 0.22834799 0.074550283 0.07856964 0.53192405 -198.28849 0 2759000 -198.28849 -198.28849 0.19948727 0.074938951 0.076529761 0.44699309 -198.28849 0 2759100 -198.28849 -198.28849 -0.021018462 0.035153907 0.029801902 -0.1280112 -198.28849 0 2759200 -198.28849 -198.28849 -0.060188854 -0.11907224 -0.11654259 0.055048264 -198.28849 0 2759300 -198.28849 -198.28849 -0.042330789 -0.082271051 -0.080555544 0.035834227 -198.28849 0 2759400 -198.28849 -198.28849 -0.081242684 -0.14918004 -0.14623037 0.051682362 -198.28849 0 2759500 -198.28849 -198.28849 -0.087794699 -0.12748786 -0.015985567 -0.11991067 -198.28849 0 2759600 -198.28849 -198.28849 -0.0028298293 0.0017933363 0.0031870098 -0.013469834 -198.28849 0 2759689 -198.28849 -198.28849 -5.9316126e-06 0.00020531616 -0.000228755 5.6440088e-06 -198.28849 0 Loop time of 20.7639 on 1 procs for 1322 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.2882062 -198.288490714 -198.288490714 Force two-norm initial, final = 0.3043 3.34779e-06 Force max component initial, final = 0.230176 9.31458e-07 Final line search alpha, max atom move = 0.5 4.65729e-07 Iterations, force evaluations = 1322 2644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.241 | 19.241 | 19.241 | 0.0 | 92.67 Neigh | 0.41726 | 0.41726 | 0.41726 | 0.0 | 2.01 Comm | 0.28355 | 0.28355 | 0.28355 | 0.0 | 1.37 Output | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.00 Modify | 0.010979 | 0.010979 | 0.010979 | 0.0 | 0.05 Other | | 0.8103 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 114 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2759689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2759689 -198.29399 -198.29399 -2.478722 -53.470098 58.081217 -12.047286 -198.29399 0 2759700 -198.29409 -198.29409 -0.010610508 2.7916135 3.016774 -5.840219 -198.29409 0 2759800 -198.29409 -198.29409 -0.31344612 -0.32733665 -0.36400883 -0.24899289 -198.29409 0 2759900 -198.2941 -198.2941 -0.20670844 -0.38046671 -0.35861927 0.11896065 -198.2941 0 2760000 -198.2941 -198.2941 -0.14404702 -0.2553564 -0.24822274 0.071438068 -198.2941 0 2760100 -198.2941 -198.2941 -0.0013992491 0.04264482 -0.033809816 -0.013032751 -198.2941 0 2760200 -198.2941 -198.2941 -0.046035242 -0.047294541 -0.060556854 -0.03025433 -198.2941 0 2760300 -198.2941 -198.2941 0.041001717 0.042077997 0.05748841 0.023438745 -198.2941 0 2760400 -198.2941 -198.2941 -2.9733464e-05 -0.00042347525 0.00037827475 -4.399989e-05 -198.2941 0 2760500 -198.2941 -198.2941 -3.7284765e-07 2.7693923e-06 -1.1031839e-05 7.1439043e-06 -198.2941 0 2760504 -198.2941 -198.2941 6.8822055e-07 4.380201e-07 7.3943406e-07 8.8720749e-07 -198.2941 0 Loop time of 12.6975 on 1 procs for 815 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.293990029 -198.294095909 -198.294095909 Force two-norm initial, final = 0.325443 1.46265e-08 Force max component initial, final = 0.236588 3.61406e-09 Final line search alpha, max atom move = 0.5 1.80703e-09 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.838 | 11.838 | 11.838 | 0.0 | 93.23 Neigh | 0.15776 | 0.15776 | 0.15776 | 0.0 | 1.24 Comm | 0.19132 | 0.19132 | 0.19132 | 0.0 | 1.51 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0016644 | 0.0016644 | 0.0016644 | 0.0 | 0.01 Other | | 0.5079 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2760504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2760504 -198.28752 -198.28752 3.294127 -64.207888 59.291509 14.79876 -198.28752 0 2760600 -198.28765 -198.28765 -0.0098760503 0.081523406 -0.11415955 0.003007996 -198.28765 0 2760700 -198.28765 -198.28765 -0.020006524 -0.026013479 -0.015115905 -0.018890189 -198.28765 0 2760800 -198.28765 -198.28765 -0.0021895908 -0.0014490236 0.0012937583 -0.006413507 -198.28765 0 2760900 -198.28765 -198.28765 0.0058063857 0.0072239274 0.0021485722 0.0080466574 -198.28765 0 2761000 -198.28765 -198.28765 0.00059997591 0.0055121733 0.0046336565 -0.0083459021 -198.28765 0 2761042 -198.28765 -198.28765 0.001511314 0.0060888117 -0.00092813145 -0.00062673808 -198.28765 0 Loop time of 8.40508 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.287523148 -198.287653159 -198.287653159 Force two-norm initial, final = 0.361216 2.83983e-05 Force max component initial, final = 0.261536 2.48122e-05 Final line search alpha, max atom move = 1 2.48122e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.746 | 7.746 | 7.746 | 0.0 | 92.16 Neigh | 0.12105 | 0.12105 | 0.12105 | 0.0 | 1.44 Comm | 0.14582 | 0.14582 | 0.14582 | 0.0 | 1.73 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0010746 | 0.0010746 | 0.0010746 | 0.0 | 0.01 Other | | 0.391 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2761042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2761042 -198.27215 -198.27215 1.2825986 -72.328769 56.004691 20.171874 -198.27215 0 2761100 -198.27236 -198.27236 -0.49698462 0.63081802 -0.46226952 -1.6595024 -198.27236 0 2761200 -198.27236 -198.27236 -0.045422894 0.026535068 -0.042838311 -0.11996544 -198.27236 0 2761300 -198.27236 -198.27236 -0.0097579794 -0.013215545 -0.0073752668 -0.0086831265 -198.27236 0 2761386 -198.27236 -198.27236 -0.0040045178 -0.0028018638 -0.0021477756 -0.0070639139 -198.27236 0 Loop time of 5.49181 on 1 procs for 344 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.272146803 -198.27235932 -198.27235932 Force two-norm initial, final = 0.382223 5.18845e-05 Force max component initial, final = 0.294624 2.8772e-05 Final line search alpha, max atom move = 1 2.8772e-05 Iterations, force evaluations = 344 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9957 | 4.9957 | 4.9957 | 0.0 | 90.97 Neigh | 0.23175 | 0.23175 | 0.23175 | 0.0 | 4.22 Comm | 0.079843 | 0.079843 | 0.079843 | 0.0 | 1.45 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.00075412 | 0.00075412 | 0.00075412 | 0.0 | 0.01 Other | | 0.1836 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2761386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2761386 -198.25143 -198.25143 5.597475 -66.800498 49.612256 33.980667 -198.25143 0 2761400 -198.25169 -198.25169 -1.5308296 0.33883041 -1.7212371 -3.2100821 -198.25169 0 2761500 -198.25174 -198.25174 0.8598229 1.2179675 0.50008479 0.86141641 -198.25174 0 2761600 -198.25174 -198.25174 -0.1695213 -0.16807534 -0.025094162 -0.3153944 -198.25174 0 2761700 -198.25174 -198.25174 0.017750748 0.023261385 0.026515213 0.0034756472 -198.25174 0 2761800 -198.25174 -198.25174 -0.0085337075 -0.0024484183 0.0025550356 -0.02570774 -198.25174 0 2761900 -198.25174 -198.25174 -0.00039730377 0.00044751669 -0.0017435535 0.00010412552 -198.25174 0 2762000 -198.25174 -198.25174 5.214334e-05 3.9239884e-06 8.1055692e-05 7.145034e-05 -198.25174 0 2762100 -198.25174 -198.25174 -5.6159415e-08 -1.6155069e-06 -2.547412e-07 1.7017699e-06 -198.25174 0 2762108 -198.25174 -198.25174 -2.2065275e-09 -2.1567459e-09 1.8658759e-09 -6.3287126e-09 -198.25174 0 Loop time of 11.6215 on 1 procs for 722 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.251434841 -198.251741326 -198.251741326 Force two-norm initial, final = 0.36736 1.66539e-09 Force max component initial, final = 0.272108 4.18534e-10 Final line search alpha, max atom move = 0.5 2.09267e-10 Iterations, force evaluations = 722 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.587 | 10.587 | 10.587 | 0.0 | 91.10 Neigh | 0.3015 | 0.3015 | 0.3015 | 0.0 | 2.59 Comm | 0.1228 | 0.1228 | 0.1228 | 0.0 | 1.06 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0016539 | 0.0016539 | 0.0016539 | 0.0 | 0.01 Other | | 0.6078 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 95 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2762108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2762108 -198.22895 -198.22895 7.0612012 -60.726697 42.814753 39.095548 -198.22895 0 2762200 -198.22926 -198.22926 1.6548116 1.6058266 2.9326207 0.42598762 -198.22926 0 2762300 -198.22927 -198.22927 1.74775 1.3385937 1.2435004 2.6611561 -198.22927 0 2762400 -198.22927 -198.22927 -0.070561545 -0.081091131 0.00012776647 -0.13072127 -198.22927 0 2762500 -198.22927 -198.22927 -0.022504422 -0.014871139 -0.012455413 -0.040186713 -198.22927 0 2762600 -198.22927 -198.22927 0.032938593 0.035437871 0.00026566888 0.06311224 -198.22927 0 2762700 -198.22927 -198.22927 -0.0023839089 -0.027030444 -0.010719237 0.030597954 -198.22927 0 2762800 -198.22927 -198.22927 0.017800876 0.019188528 0.0092753523 0.024938747 -198.22927 0 2762900 -198.22927 -198.22927 0.0040382419 0.0074256411 -0.0059785117 0.010667596 -198.22927 0 2763000 -198.22927 -198.22927 0.00086421034 0.002632545 -0.001277667 0.001237753 -198.22927 0 2763100 -198.22927 -198.22927 -0.00025904986 0.0022120902 -0.0030896762 0.0001004364 -198.22927 0 2763200 -198.22927 -198.22927 -1.3500672e-05 1.4467688e-05 -6.6557761e-05 1.1588058e-05 -198.22927 0 2763300 -198.22927 -198.22927 -7.6538077e-07 -6.109763e-07 -8.2879579e-07 -8.5637021e-07 -198.22927 0 2763312 -198.22927 -198.22927 -2.8012007e-06 -2.2155948e-06 -3.9882959e-06 -2.1997113e-06 -198.22927 0 Loop time of 19.0012 on 1 procs for 1204 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.228947769 -198.229273638 -198.229273638 Force two-norm initial, final = 0.343588 2.06587e-08 Force max component initial, final = 0.24738 1.62439e-08 Final line search alpha, max atom move = 1 1.62439e-08 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.411 | 17.411 | 17.411 | 0.0 | 91.63 Neigh | 0.4443 | 0.4443 | 0.4443 | 0.0 | 2.34 Comm | 0.28565 | 0.28565 | 0.28565 | 0.0 | 1.50 Output | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.00 Modify | 0.0025389 | 0.0025389 | 0.0025389 | 0.0 | 0.01 Other | | 0.8569 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2763312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2763312 -198.23982 -198.23982 -3.9291008 1.8206415 7.2479497 -20.855893 -198.23982 0 2763400 -198.23988 -198.23988 0.71863332 0.53646951 1.1240341 0.49539636 -198.23988 0 2763500 -198.23988 -198.23988 -0.12980043 0.13568978 0.026347911 -0.55143899 -198.23988 0 2763600 -198.23988 -198.23988 -1.200952 -1.6494158 -1.4333328 -0.52010736 -198.23988 0 2763700 -198.23988 -198.23988 0.00074198398 -0.0022934317 -0.0031170139 0.0076363976 -198.23988 0 2763800 -198.23988 -198.23988 -0.0049137349 -0.0090379384 -0.0082249437 0.0025216773 -198.23988 0 2763900 -198.23988 -198.23988 0.0031040587 -8.0549384e-05 -0.00018093713 0.0095736626 -198.23988 0 2764000 -198.23988 -198.23988 4.0442052e-05 0.00010067407 3.9805515e-05 -1.915343e-05 -198.23988 0 2764100 -198.23988 -198.23988 3.9894713e-07 1.5631496e-07 4.9018523e-07 5.5034121e-07 -198.23988 0 2764200 -198.23988 -198.23988 2.5785886e-08 3.9746052e-08 1.6267494e-09 3.5984858e-08 -198.23988 0 2764261 -198.23988 -198.23988 -6.0581664e-09 -1.6025409e-09 -1.5202447e-08 -1.3695116e-09 -198.23988 0 Loop time of 14.8433 on 1 procs for 949 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.239819873 -198.239883332 -198.239883332 Force two-norm initial, final = 0.0915357 7.30875e-11 Force max component initial, final = 0.0849656 6.19281e-11 Final line search alpha, max atom move = 1 6.19281e-11 Iterations, force evaluations = 949 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.794 | 13.794 | 13.794 | 0.0 | 92.93 Neigh | 0.21014 | 0.21014 | 0.21014 | 0.0 | 1.42 Comm | 0.22002 | 0.22002 | 0.22002 | 0.0 | 1.48 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.030587 | 0.030587 | 0.030587 | 0.0 | 0.21 Other | | 0.5882 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 2764261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2764261 -198.21909 -198.21909 6.946463 -50.450097 35.343421 35.946065 -198.21909 0 2764300 -198.21932 -198.21932 -0.090178812 -1.245587 4.2435004 -3.2684499 -198.21932 0 2764400 -198.21934 -198.21934 -1.1656093 -0.98061245 -0.65402449 -1.8621908 -198.21934 0 2764500 -198.21935 -198.21935 1.059257 1.8688583 0.81929343 0.48961937 -198.21935 0 2764600 -198.21935 -198.21935 0.044442416 0.044663323 0.025358431 0.063305494 -198.21935 0 2764700 -198.21935 -198.21935 0.018687242 0.017907153 0.023449315 0.014705258 -198.21935 0 2764800 -198.21935 -198.21935 0.00083298699 0.00025332141 0.00749021 -0.0052445704 -198.21935 0 2764844 -198.21935 -198.21935 0.003183618 0.0023096957 0.0038700839 0.0033710744 -198.21935 0 Loop time of 9.58406 on 1 procs for 583 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.219088106 -198.219346565 -198.219346565 Force two-norm initial, final = 0.292081 2.55017e-05 Force max component initial, final = 0.205524 1.57637e-05 Final line search alpha, max atom move = 1 1.57637e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.309 | 8.309 | 8.309 | 0.0 | 86.70 Neigh | 0.61001 | 0.61001 | 0.61001 | 0.0 | 6.36 Comm | 0.21678 | 0.21678 | 0.21678 | 0.0 | 2.26 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0012543 | 0.0012543 | 0.0012543 | 0.0 | 0.01 Other | | 0.4467 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 128 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 : 2764844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2764844 -198.2023 -198.2023 5.5056026 -40.442824 26.965085 29.994547 -198.2023 0 2764900 -198.20247 -198.20247 -0.063887031 0.40129606 0.39335814 -0.9863153 -198.20247 0 2765000 -198.20248 -198.20248 -0.49898034 -0.59943084 0.031245626 -0.92875581 -198.20248 0 2765100 -198.20248 -198.20248 0.049068288 0.04623448 0.063038021 0.037932363 -198.20248 0 2765200 -198.20248 -198.20248 0.086065524 0.030936094 0.13174698 0.095513495 -198.20248 0 2765300 -198.20248 -198.20248 -0.0087324981 -0.00088388858 -0.00051010476 -0.024803501 -198.20248 0 2765400 -198.20248 -198.20248 0.013073354 0.012744542 0.0088060513 0.017669469 -198.20248 0 2765500 -198.20248 -198.20248 -0.0032393269 -0.0043695217 -0.0034327367 -0.0019157224 -198.20248 0 2765527 -198.20248 -198.20248 0.00041970414 0.0010800474 0.00055509701 -0.00037603193 -198.20248 0 Loop time of 10.9588 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 = -198.20230491 -198.20247682 -198.20247682 Force two-norm initial, final = 0.233997 5.18738e-06 Force max component initial, final = 0.164766 4.40134e-06 Final line search alpha, max atom move = 1 4.40134e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8177 | 9.8177 | 9.8177 | 0.0 | 89.59 Neigh | 0.42473 | 0.42473 | 0.42473 | 0.0 | 3.88 Comm | 0.17727 | 0.17727 | 0.17727 | 0.0 | 1.62 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.01 Other | | 0.5374 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 2765527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2765527 -198.19095 -198.19095 2.9945397 -26.258441 15.946881 19.295178 -198.19095 0 2765600 -198.19103 -198.19103 -0.38259258 0.59742114 0.015833583 -1.7610325 -198.19103 0 2765700 -198.19103 -198.19103 0.42417427 0.8068238 0.40865868 0.057040345 -198.19103 0 2765800 -198.19103 -198.19103 -0.01599216 0.010860488 -0.003679795 -0.055157173 -198.19103 0 2765900 -198.19103 -198.19103 -0.020332977 -0.11448586 0.050297589 0.003189344 -198.19103 0 2766000 -198.19103 -198.19103 0.011995762 0.024702172 0.049934574 -0.038649459 -198.19103 0 2766080 -198.19103 -198.19103 -0.0012925679 -0.0013233923 -0.0011498096 -0.001404502 -198.19103 0 Loop time of 8.67119 on 1 procs for 553 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190952992 -198.191028195 -198.191028195 Force two-norm initial, final = 0.148742 1.15235e-05 Force max component initial, final = 0.106983 5.72199e-06 Final line search alpha, max atom move = 1 5.72199e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9549 | 7.9549 | 7.9549 | 0.0 | 91.74 Neigh | 0.13954 | 0.13954 | 0.13954 | 0.0 | 1.61 Comm | 0.14796 | 0.14796 | 0.14796 | 0.0 | 1.71 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.00 Modify | 0.0011649 | 0.0011649 | 0.0011649 | 0.0 | 0.01 Other | | 0.4274 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 32 Dangerous builds = 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 : 2766080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2766080 -198.18616 -198.18616 1.0946105 -11.496647 6.4637534 8.3167255 -198.18616 0 2766100 -198.18617 -198.18617 -0.41040978 -0.89835226 -0.98434934 0.65147227 -198.18617 0 2766200 -198.18618 -198.18618 0.1060309 -0.20555193 0.55081286 -0.027168229 -198.18618 0 2766300 -198.18618 -198.18618 0.018878564 0.013782222 -0.022885755 0.065739223 -198.18618 0 2766400 -198.18618 -198.18618 0.023415911 -0.035200084 0.074352263 0.031095554 -198.18618 0 2766500 -198.18618 -198.18618 0.0012845645 0.0044976155 0.0054271632 -0.006071085 -198.18618 0 2766600 -198.18618 -198.18618 0.0025917703 0.0081861397 0.0050819202 -0.0054927491 -198.18618 0 2766700 -198.18618 -198.18618 0.00015189712 0.00051234239 -5.1648122e-05 -5.002918e-06 -198.18618 0 2766800 -198.18618 -198.18618 4.5679885e-05 -5.9206737e-05 0.00017008093 2.6165464e-05 -198.18618 0 2766900 -198.18618 -198.18618 4.6586682e-07 4.3911474e-06 -1.0563182e-05 7.5696348e-06 -198.18618 0 2767000 -198.18618 -198.18618 -1.112624e-06 -6.3021862e-06 9.8869466e-07 1.9756196e-06 -198.18618 0 2767014 -198.18618 -198.18618 2.7521801e-06 -2.1695879e-07 4.6069684e-06 3.8665306e-06 -198.18618 0 Loop time of 14.4112 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.186160179 -198.186175383 -198.186175383 Force two-norm initial, final = 0.0639773 2.48484e-08 Force max component initial, final = 0.0468414 1.87699e-08 Final line search alpha, max atom move = 1 1.87699e-08 Iterations, force evaluations = 934 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.604 | 13.604 | 13.604 | 0.0 | 94.40 Neigh | 0.037576 | 0.037576 | 0.037576 | 0.0 | 0.26 Comm | 0.18667 | 0.18667 | 0.18667 | 0.0 | 1.30 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.010134 | 0.010134 | 0.010134 | 0.0 | 0.07 Other | | 0.5726 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 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 : 2767014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2767014 -198.18857 -198.18857 -0.094180253 6.5302866 -3.42821 -3.3846175 -198.18857 0 2767100 -198.18857 -198.18857 -0.0069591936 -0.033461417 -0.035259291 0.047843127 -198.18857 0 2767200 -198.18857 -198.18857 -0.02671129 0.0066686029 -0.030120362 -0.056682111 -198.18857 0 2767300 -198.18857 -198.18857 0.088382349 0.12879831 0.098580941 0.037767791 -198.18857 0 2767400 -198.18857 -198.18857 8.5266373e-05 0.00038828682 -0.00022504879 9.2561093e-05 -198.18857 0 2767500 -198.18857 -198.18857 1.6390665e-05 6.7959738e-06 7.0465706e-06 3.5329451e-05 -198.18857 0 2767600 -198.18857 -198.18857 -4.7855068e-09 -2.1999839e-07 -4.40666e-08 2.4970847e-07 -198.18857 0 2767700 -198.18857 -198.18857 -1.1218044e-08 -1.0495454e-08 -2.7062406e-09 -2.0452437e-08 -198.18857 0 2767729 -198.18857 -198.18857 3.6434568e-10 -1.1003236e-10 6.4504685e-10 5.5802257e-10 -198.18857 0 Loop time of 11.0311 on 1 procs for 715 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18856655 -198.188570923 -198.188570923 Force two-norm initial, final = 0.0333144 7.50514e-12 Force max component initial, final = 0.0266069 2.62823e-12 Final line search alpha, max atom move = 1 2.62823e-12 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.431 | 10.431 | 10.431 | 0.0 | 94.56 Neigh | 0.011502 | 0.011502 | 0.011502 | 0.0 | 0.10 Comm | 0.16939 | 0.16939 | 0.16939 | 0.0 | 1.54 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.01 Other | | 0.417 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2767729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2767729 -198.1979 -198.1979 -3.686807 19.201759 -14.160786 -16.101394 -198.1979 0 2767800 -198.19795 -198.19795 0.95957429 2.6527793 1.1766737 -0.95073017 -198.19795 0 2767900 -198.19795 -198.19795 0.071759872 -0.060894011 0.00024579497 0.27592783 -198.19795 0 2768000 -198.19795 -198.19795 -0.019821123 0.013148008 -0.049990243 -0.022621134 -198.19795 0 2768100 -198.19795 -198.19795 -0.00018511696 0.02178478 0.016400543 -0.038740674 -198.19795 0 2768200 -198.19795 -198.19795 0.0019969358 0.014139535 -0.0050045407 -0.0031441867 -198.19795 0 2768300 -198.19795 -198.19795 0.0088368972 0.018347785 -0.0057676746 0.013930581 -198.19795 0 2768400 -198.19795 -198.19795 0.0031031939 -0.0018334822 -0.00046729661 0.01161036 -198.19795 0 2768500 -198.19795 -198.19795 9.5365579e-05 0.0011773084 0.0012795292 -0.0021707409 -198.19795 0 2768600 -198.19795 -198.19795 -4.481123e-06 -1.5710802e-05 -9.6911928e-06 1.1958626e-05 -198.19795 0 2768674 -198.19795 -198.19795 5.1413107e-07 6.3977423e-07 4.1075516e-07 4.9186381e-07 -198.19795 0 Loop time of 14.8033 on 1 procs for 945 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.197900499 -198.197950302 -198.197950302 Force two-norm initial, final = 0.118023 5.56438e-09 Force max component initial, final = 0.0782354 2.60633e-09 Final line search alpha, max atom move = 1 2.60633e-09 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.687 | 13.687 | 13.687 | 0.0 | 92.46 Neigh | 0.32085 | 0.32085 | 0.32085 | 0.0 | 2.17 Comm | 0.19028 | 0.19028 | 0.19028 | 0.0 | 1.29 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0019648 | 0.0019648 | 0.0019648 | 0.0 | 0.01 Other | | 0.603 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 2768674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2768674 -198.21325 -198.21325 -6.1611705 32.35774 -24.026217 -26.815035 -198.21325 0 2768700 -198.21336 -198.21336 -2.3135951 -1.5541047 -3.783952 -1.6027285 -198.21336 0 2768800 -198.21338 -198.21338 -0.015788375 0.022957962 -0.081300788 0.010977699 -198.21338 0 2768900 -198.21338 -198.21338 0.028583719 0.0027183932 0.033404676 0.049628089 -198.21338 0 2769000 -198.21338 -198.21338 -0.0020190126 0.00085444008 0.015574627 -0.022486105 -198.21338 0 2769100 -198.21338 -198.21338 -6.0639173e-05 -0.00076730852 -0.0005122883 0.0010976793 -198.21338 0 2769200 -198.21338 -198.21338 6.8127069e-07 9.3049786e-06 -1.322952e-05 5.9683532e-06 -198.21338 0 2769300 -198.21338 -198.21338 1.3553629e-06 1.351941e-06 1.5612699e-06 1.1528779e-06 -198.21338 0 2769388 -198.21338 -198.21338 1.8298531e-09 6.6346792e-09 9.0860537e-09 -1.0231174e-08 -198.21338 0 Loop time of 11.1853 on 1 procs for 714 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.213246954 -198.213380824 -198.213380824 Force two-norm initial, final = 0.198405 6.45294e-11 Force max component initial, final = 0.131834 4.16865e-11 Final line search alpha, max atom move = 1 4.16865e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.412 | 10.412 | 10.412 | 0.0 | 93.09 Neigh | 0.17288 | 0.17288 | 0.17288 | 0.0 | 1.55 Comm | 0.13316 | 0.13316 | 0.13316 | 0.0 | 1.19 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.01 Other | | 0.465 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 2769388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2769388 -198.23305 -198.23305 -6.8145341 46.189007 -33.064076 -33.568533 -198.23305 0 2769400 -198.23322 -198.23322 -1.5561155 2.7926906 -2.4839659 -4.9770712 -198.23322 0 2769500 -198.23327 -198.23327 -1.3791102 0.25318902 -1.0917393 -3.2987803 -198.23327 0 2769600 -198.23327 -198.23327 -0.079862577 -0.030318766 -0.091089764 -0.1181792 -198.23327 0 2769700 -198.23327 -198.23327 0.1673408 0.16727342 0.044442975 0.29030599 -198.23327 0 2769800 -198.23327 -198.23327 0.0063079897 0.0068083235 0.0046747379 0.0074409075 -198.23327 0 2769900 -198.23327 -198.23327 0.0012298404 0.0071855536 0.0016481845 -0.0051442168 -198.23327 0 2770000 -198.23327 -198.23327 -0.010097415 -0.0049554724 -0.03401804 0.0086812665 -198.23327 0 2770099 -198.23327 -198.23327 1.4565024e-06 -0.00014610238 0.00013553496 1.4936927e-05 -198.23327 0 Loop time of 11.5002 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.23304546 -198.233274982 -198.233274982 Force two-norm initial, final = 0.270236 4.23057e-06 Force max component initial, final = 0.188176 9.11806e-07 Final line search alpha, max atom move = 0.5 4.55903e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.349 | 10.349 | 10.349 | 0.0 | 89.99 Neigh | 0.51073 | 0.51073 | 0.51073 | 0.0 | 4.44 Comm | 0.14028 | 0.14028 | 0.14028 | 0.0 | 1.22 Output | 0.00031424 | 0.00031424 | 0.00031424 | 0.0 | 0.00 Modify | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 0.01 Other | | 0.4987 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 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 : 2770099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2770099 -198.25508 -198.25508 -6.9786454 56.552106 -41.450815 -36.037227 -198.25508 0 2770100 -198.25515 -198.25515 8.5310865 5.5743692 1.2632244 18.755666 -198.25515 0 2770200 -198.25536 -198.25536 -0.3715494 -0.40632331 -1.0169752 0.30865029 -198.25536 0 2770300 -198.25537 -198.25537 -0.017325967 -0.094013111 -0.1606802 0.20271541 -198.25537 0 2770400 -198.25537 -198.25537 -0.013097042 -0.0052856336 -0.018464246 -0.015541245 -198.25537 0 2770500 -198.25537 -198.25537 0.020549649 0.019540676 0.018799609 0.023308663 -198.25537 0 2770600 -198.25537 -198.25537 0.0034397606 0.0044778876 0.0023212508 0.0035201433 -198.25537 0 2770700 -198.25537 -198.25537 0.00049253533 0.00027620947 0.00048125065 0.00072014588 -198.25537 0 2770800 -198.25537 -198.25537 3.5287886e-05 -3.109751e-06 9.490304e-05 1.4070369e-05 -198.25537 0 2770810 -198.25537 -198.25537 7.982185e-07 6.7355411e-05 4.6464243e-06 -6.960718e-05 -198.25537 0 Loop time of 11.2719 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.255078254 -198.255366675 -198.255366675 Force two-norm initial, final = 0.322615 7.11722e-07 Force max component initial, final = 0.230381 2.83588e-07 Final line search alpha, max atom move = 0.5 1.41794e-07 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.462 | 10.462 | 10.462 | 0.0 | 92.82 Neigh | 0.14692 | 0.14692 | 0.14692 | 0.0 | 1.30 Comm | 0.19436 | 0.19436 | 0.19436 | 0.0 | 1.72 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0016391 | 0.0016391 | 0.0016391 | 0.0 | 0.01 Other | | 0.4663 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 54 Dangerous builds = 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 : 2770810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2770810 -198.27641 -198.27641 -7.193729 62.676141 -48.475354 -35.781973 -198.27641 0 2770900 -198.2767 -198.2767 1.1627733 1.9276984 2.2442185 -0.68359694 -198.2767 0 2771000 -198.27671 -198.27671 0.045371574 -0.65428897 1.4741174 -0.68371374 -198.27671 0 2771100 -198.27671 -198.27671 -0.13770233 -0.34678283 -0.27217896 0.2058548 -198.27671 0 2771200 -198.27671 -198.27671 -0.038752736 0.078020094 -0.048421544 -0.14585676 -198.27671 0 2771300 -198.27671 -198.27671 -0.02352743 -0.040235812 -0.028213854 -0.0021326234 -198.27671 0 2771400 -198.27671 -198.27671 -0.035583725 -0.039990201 -0.031968344 -0.034792631 -198.27671 0 2771500 -198.27671 -198.27671 -0.0076569084 -0.026039929 -0.0055659862 0.0086351903 -198.27671 0 2771600 -198.27672 -198.27672 -0.020072628 -0.013553219 -0.024981343 -0.021683322 -198.27672 0 2771700 -198.27672 -198.27672 -0.0066367833 -0.0040390739 0.00038345263 -0.016254729 -198.27672 0 2771800 -198.27672 -198.27672 -0.017510304 -0.0031823593 -0.020526481 -0.028822073 -198.27672 0 2771900 -198.27672 -198.27672 -0.013219546 -0.0036348961 -0.016894936 -0.019128805 -198.27672 0 2772000 -198.27672 -198.27672 -5.6532873e-06 -3.3203777e-06 5.0038019e-06 -1.8643286e-05 -198.27672 0 2772100 -198.27672 -198.27672 -8.2840429e-07 -1.2419507e-06 -1.3081024e-07 -1.112452e-06 -198.27672 0 2772198 -198.27672 -198.27672 1.1858306e-08 8.7504873e-09 -7.4985528e-10 2.7574286e-08 -198.27672 0 Loop time of 22.0178 on 1 procs for 1388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.27641399 -198.276715035 -198.276715035 Force two-norm initial, final = 0.355396 1.18192e-10 Force max component initial, final = 0.255313 1.12334e-10 Final line search alpha, max atom move = 1 1.12334e-10 Iterations, force evaluations = 1388 2776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.3 | 20.3 | 20.3 | 0.0 | 92.20 Neigh | 0.43395 | 0.43395 | 0.43395 | 0.0 | 1.97 Comm | 0.3541 | 0.3541 | 0.3541 | 0.0 | 1.61 Output | 0.00067306 | 0.00067306 | 0.00067306 | 0.0 | 0.00 Modify | 0.0031872 | 0.0031872 | 0.0031872 | 0.0 | 0.01 Other | | 0.9257 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 2772198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2772198 -198.29361 -198.29361 -4.0082076 67.238188 -52.793874 -26.468937 -198.29361 0 2772200 -198.29371 -198.29371 -2.4225195 -9.038265 1.1173907 0.65331565 -198.29371 0 2772300 -198.29383 -198.29383 -1.4546447 -2.714787 -1.2149438 -0.43420333 -198.29383 0 2772400 -198.29384 -198.29384 0.94654938 1.1391768 1.0590737 0.64139761 -198.29384 0 2772500 -198.29384 -198.29384 -0.013840304 0.025668834 -0.02525628 -0.041933464 -198.29384 0 2772600 -198.29384 -198.29384 -0.015042588 -0.0089203612 -0.028445736 -0.0077616681 -198.29384 0 2772700 -198.29384 -198.29384 0.0072291455 0.015737758 0.006254028 -0.00030434975 -198.29384 0 2772800 -198.29384 -198.29384 0.00056433577 0.011779636 0.025572955 -0.035659584 -198.29384 0 2772900 -198.29384 -198.29384 -0.0072819624 -0.0053755861 -0.003842765 -0.012627536 -198.29384 0 2773000 -198.29384 -198.29384 0.013191277 0.01612734 0.017011939 0.0064345512 -198.29384 0 2773100 -198.29384 -198.29384 0.003981176 0.00011471547 0.00084359197 0.01098522 -198.29384 0 2773200 -198.29384 -198.29384 -0.0022939374 -0.0069367466 -0.0069774004 0.0070323347 -198.29384 0 2773300 -198.29384 -198.29384 -0.0054086265 0.0020810355 -0.010835344 -0.0074715706 -198.29384 0 2773400 -198.29384 -198.29384 -0.0011149628 -0.0035430659 -0.00092154144 0.0011197188 -198.29384 0 2773500 -198.29384 -198.29384 -6.5415325e-05 -0.00098548078 0.00016721578 0.00062201902 -198.29384 0 2773526 -198.29384 -198.29384 5.0387927e-05 -0.00020757656 -0.00055831343 0.00091705376 -198.29384 0 Loop time of 20.9084 on 1 procs for 1328 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.29360513 -198.293838054 -198.293838054 Force two-norm initial, final = 0.365298 7.41594e-06 Force max component initial, final = 0.27388 3.73568e-06 Final line search alpha, max atom move = 1 3.73568e-06 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.406 | 19.406 | 19.406 | 0.0 | 92.82 Neigh | 0.23223 | 0.23223 | 0.23223 | 0.0 | 1.11 Comm | 0.26317 | 0.26317 | 0.26317 | 0.0 | 1.26 Output | 0.00070238 | 0.00070238 | 0.00070238 | 0.0 | 0.00 Modify | 0.0031497 | 0.0031497 | 0.0031497 | 0.0 | 0.02 Other | | 1.003 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 62 Dangerous builds = 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 : 2773526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2773526 -198.30284 -198.30284 -0.61831413 67.064992 -56.090637 -12.829297 -198.30284 0 2773600 -198.30298 -198.30298 0.104538 0.075830202 0.16666754 0.071116245 -198.30298 0 2773700 -198.30298 -198.30298 -0.2345106 -0.09235625 -0.096338146 -0.51483742 -198.30298 0 2773800 -198.30298 -198.30298 -0.21452625 -0.12027755 -0.13324048 -0.39006073 -198.30298 0 2773900 -198.30298 -198.30298 -0.045657231 -0.03478537 -0.035868954 -0.066317368 -198.30298 0 2774000 -198.30298 -198.30298 -0.003395675 0.00057613803 -0.0014802475 -0.0092829155 -198.30298 0 2774100 -198.30298 -198.30298 -0.0033309312 -0.0083022392 -0.006619802 0.0049292477 -198.30298 0 2774200 -198.30298 -198.30298 0.001660291 -0.0040060427 0.0018923931 0.0070945225 -198.30298 0 2774300 -198.30298 -198.30298 0.00013064799 0.00028250644 -3.2026037e-05 0.00014146358 -198.30298 0 2774400 -198.30298 -198.30298 9.4775367e-09 2.6675569e-08 -7.4963114e-09 9.2533528e-09 -198.30298 0 2774500 -198.30298 -198.30298 2.4711215e-09 5.0684304e-09 5.4394302e-09 -3.0944962e-09 -198.30298 0 2774600 -198.30298 -198.30298 7.9026565e-10 2.2723659e-09 -2.1958034e-09 2.2942345e-09 -198.30298 0 2774603 -198.30298 -198.30298 -1.3057111e-09 -2.1270193e-09 -3.4635334e-10 -1.4437605e-09 -198.30298 0 Loop time of 16.9486 on 1 procs for 1077 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.302843724 -198.302982667 -198.302982667 Force two-norm initial, final = 0.360158 1.06404e-11 Force max component initial, final = 0.273162 8.65986e-12 Final line search alpha, max atom move = 1 8.65986e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.884 | 15.884 | 15.884 | 0.0 | 93.72 Neigh | 0.13685 | 0.13685 | 0.13685 | 0.0 | 0.81 Comm | 0.20833 | 0.20833 | 0.20833 | 0.0 | 1.23 Output | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.00 Modify | 0.0026076 | 0.0026076 | 0.0026076 | 0.0 | 0.02 Other | | 0.7167 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2774603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2774603 -198.30063 -198.30063 -0.49752334 56.844294 -59.693703 1.3568389 -198.30063 0 2774700 -198.30073 -198.30073 -0.20896498 -0.16044214 -0.19090234 -0.27555047 -198.30073 0 2774800 -198.30073 -198.30073 -0.10288077 -0.052129866 -0.1298569 -0.12665554 -198.30073 0 2774900 -198.30073 -198.30073 0.00062951183 -0.0003950698 0.00084631076 0.0014372945 -198.30073 0 2775000 -198.30073 -198.30073 -3.5690979e-06 2.4700778e-05 -3.5405032e-05 -3.0398943e-09 -198.30073 0 2775004 -198.30073 -198.30073 4.5886886e-07 -3.2672623e-06 -2.2431584e-06 6.8870273e-06 -198.30073 0 Loop time of 6.27079 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.300633772 -198.300727528 -198.300727528 Force two-norm initial, final = 0.335835 1.11925e-07 Force max component initial, final = 0.243136 2.80509e-08 Final line search alpha, max atom move = 0.5 1.40254e-08 Iterations, force evaluations = 401 802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9119 | 5.9119 | 5.9119 | 0.0 | 94.28 Neigh | 0.02778 | 0.02778 | 0.02778 | 0.0 | 0.44 Comm | 0.047915 | 0.047915 | 0.047915 | 0.0 | 0.76 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00096059 | 0.00096059 | 0.00096059 | 0.0 | 0.02 Other | | 0.282 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 2775004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2775004 -198.28402 -198.28402 5.1892664 46.98064 -60.084986 28.672145 -198.28402 0 2775100 -198.28424 -198.28424 -0.81783388 -0.49268737 -0.72693851 -1.2338758 -198.28424 0 2775200 -198.28424 -198.28424 -0.33833262 -0.59477839 -0.38941115 -0.030808309 -198.28424 0 2775300 -198.28424 -198.28424 -0.28547221 -0.51332535 -0.49848027 0.155389 -198.28424 0 2775400 -198.28424 -198.28424 -0.46759951 -0.66596819 -0.66179417 -0.075036169 -198.28424 0 2775500 -198.28424 -198.28424 -0.071976244 -0.13886093 -0.13806765 0.060999843 -198.28424 0 2775600 -198.28424 -198.28424 -0.084837036 -0.16707029 -0.16576558 0.07832476 -198.28424 0 2775700 -198.28424 -198.28424 -0.064043513 -0.13206764 -0.13125583 0.07119293 -198.28424 0 2775800 -198.28424 -198.28424 0.0047751454 0.0067189674 0.0066997611 0.00090670761 -198.28424 0 2775900 -198.28424 -198.28424 -0.08062886 -0.010573811 0.026413041 -0.25772581 -198.28424 0 2776000 -198.28424 -198.28424 -0.0059083477 -0.0074015837 -0.006330696 -0.0039927634 -198.28424 0 2776074 -198.28424 -198.28424 2.7818882e-06 -0.0002218885 8.0769723e-05 0.00014946444 -198.28424 0 Loop time of 16.959 on 1 procs for 1070 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.284021061 -198.284242332 -198.284242332 Force two-norm initial, final = 0.332786 1.18282e-06 Force max component initial, final = 0.24473 9.03544e-07 Final line search alpha, max atom move = 1 9.03544e-07 Iterations, force evaluations = 1070 2139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.783 | 15.783 | 15.783 | 0.0 | 93.06 Neigh | 0.25834 | 0.25834 | 0.25834 | 0.0 | 1.52 Comm | 0.18401 | 0.18401 | 0.18401 | 0.0 | 1.09 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.00 Modify | 0.0026004 | 0.0026004 | 0.0026004 | 0.0 | 0.02 Other | | 0.7311 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 2776074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2776074 -198.25151 -198.25151 10.155574 33.77785 -57.030993 53.719866 -198.25151 0 2776100 -198.25204 -198.25204 0.36705205 -1.0970987 4.6574922 -2.4592374 -198.25204 0 2776200 -198.25211 -198.25211 1.3556788 3.13682 2.3979712 -1.467755 -198.25211 0 2776300 -198.25211 -198.25211 0.4631828 0.1291859 0.20734679 1.0530157 -198.25211 0 2776400 -198.25211 -198.25211 0.31732963 0.15410924 0.13604682 0.66183283 -198.25211 0 2776500 -198.25211 -198.25211 0.17485536 0.31625065 0.18351783 0.024797593 -198.25211 0 2776600 -198.25211 -198.25211 0.28141087 0.38346517 0.33225409 0.12851334 -198.25211 0 2776700 -198.25211 -198.25211 -0.00013771585 -0.00037776889 5.8000203e-05 -9.3378855e-05 -198.25211 0 2776800 -198.25211 -198.25211 -1.1731181e-05 -6.70025e-06 -1.6737412e-05 -1.1755882e-05 -198.25211 0 2776836 -198.25211 -198.25211 -4.3908129e-07 -3.1952625e-06 4.5980395e-06 -2.7200208e-06 -198.25211 0 Loop time of 12.1811 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.251508878 -198.252111178 -198.252111178 Force two-norm initial, final = 0.350692 2.98614e-08 Force max component initial, final = 0.232302 1.87394e-08 Final line search alpha, max atom move = 1 1.87394e-08 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.154 | 11.154 | 11.154 | 0.0 | 91.57 Neigh | 0.26408 | 0.26408 | 0.26408 | 0.0 | 2.17 Comm | 0.20907 | 0.20907 | 0.20907 | 0.0 | 1.72 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0017545 | 0.0017545 | 0.0017545 | 0.0 | 0.01 Other | | 0.552 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 2776836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2776836 -198.20341 -198.20341 15.624101 15.900369 -52.59326 83.565194 -198.20341 0 2776900 -198.20452 -198.20452 -6.9607312 -1.5068818 -14.177422 -5.19789 -198.20452 0 2777000 -198.20459 -198.20459 -0.031745219 0.39603312 2.7789969 -3.2702657 -198.20459 0 2777100 -198.20461 -198.20461 0.35061537 0.92257341 0.4769317 -0.34765899 -198.20461 0 2777200 -198.20461 -198.20461 0.35852708 0.43188396 0.2075644 0.43613288 -198.20461 0 2777300 -198.20461 -198.20461 0.38332009 0.62291932 0.58050912 -0.053468186 -198.20461 0 2777400 -198.20461 -198.20461 0.028306827 0.074120834 0.077050341 -0.066250693 -198.20461 0 2777500 -198.20461 -198.20461 -0.032447951 -0.056554367 -0.051843242 0.011053756 -198.20461 0 2777600 -198.20461 -198.20461 0.086551098 0.3211293 -0.16291105 0.10143505 -198.20461 0 2777700 -198.20461 -198.20461 0.042836316 0.042560667 0.071142973 0.014805307 -198.20461 0 2777800 -198.20461 -198.20461 -0.0048019968 -0.0055922003 0.0014293728 -0.010243163 -198.20461 0 2777900 -198.20461 -198.20461 0.0047851406 -0.00019722658 0.021829768 -0.0072771195 -198.20461 0 2778000 -198.20461 -198.20461 -0.0098622516 -0.010554852 -0.011405473 -0.0076264301 -198.20461 0 2778100 -198.20461 -198.20461 -1.6534132e-07 1.0307983e-05 -1.1736656e-05 9.3264872e-07 -198.20461 0 2778200 -198.20461 -198.20461 -1.3220006e-08 -1.049354e-07 7.7681605e-08 -1.2406225e-08 -198.20461 0 2778300 -198.20461 -198.20461 -8.0450286e-09 -1.4204983e-08 -7.5150508e-10 -9.1785982e-09 -198.20461 0 2778400 -198.20461 -198.20461 -9.7981716e-11 -6.0083886e-10 3.4531143e-10 -3.8417715e-11 -198.20461 0 2778452 -198.20461 -198.20461 3.2962315e-10 -1.3693535e-10 2.9260984e-10 8.3319496e-10 -198.20461 0 Loop time of 26.3787 on 1 procs for 1616 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.203413526 -198.20461169 -198.20461169 Force two-norm initial, final = 0.413384 4.20866e-12 Force max component initial, final = 0.340446 3.39377e-12 Final line search alpha, max atom move = 1 3.39377e-12 Iterations, force evaluations = 1616 3230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.593 | 23.593 | 23.593 | 0.0 | 89.44 Neigh | 1.2213 | 1.2213 | 1.2213 | 0.0 | 4.63 Comm | 0.50394 | 0.50394 | 0.50394 | 0.0 | 1.91 Output | 0.00076079 | 0.00076079 | 0.00076079 | 0.0 | 0.00 Modify | 0.011843 | 0.011843 | 0.011843 | 0.0 | 0.04 Other | | 1.048 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 296 Dangerous builds = 228 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2778452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2778452 -198.14166 -198.14166 21.368549 -1.5381731 -46.710393 112.35421 -198.14166 0 2778500 -198.14342 -198.14342 3.8827522 5.0056321 3.6968283 2.9457964 -198.14342 0 2778600 -198.1436 -198.1436 -1.2917014 -3.9758728 -0.74755028 0.84831894 -198.1436 0 2778700 -198.14363 -198.14363 0.035011395 -0.05850784 0.54508987 -0.38154785 -198.14363 0 2778800 -198.14364 -198.14364 0.42608374 0.17125283 0.14566809 0.9613303 -198.14364 0 2778900 -198.14364 -198.14364 -0.18605315 -0.10158926 -0.098111708 -0.35845849 -198.14364 0 2779000 -198.14364 -198.14364 -0.13293501 -0.11972979 -0.10920913 -0.16986611 -198.14364 0 2779100 -198.14364 -198.14364 0.12303426 0.18923363 0.19113575 -0.011266609 -198.14364 0 2779200 -198.14364 -198.14364 -0.051850967 -0.0043094617 -0.11792081 -0.033322624 -198.14364 0 2779300 -198.14364 -198.14364 0.011689842 -0.040008442 0.039934932 0.035143037 -198.14364 0 2779400 -198.14364 -198.14364 0.00013456644 0.00020704472 0.00049347801 -0.00029682341 -198.14364 0 2779500 -198.14364 -198.14364 -2.2312381e-06 0.00014834583 -0.00010792979 -4.7109755e-05 -198.14364 0 2779600 -198.14364 -198.14364 -4.5247622e-07 -5.0208897e-08 -8.4166183e-07 -4.6555792e-07 -198.14364 0 2779700 -198.14364 -198.14364 -1.1165949e-09 2.2138605e-10 -4.1728398e-09 6.0166912e-10 -198.14364 0 2779800 -198.14364 -198.14364 -1.4728112e-10 -7.054711e-11 7.9356377e-11 -4.5065264e-10 -198.14364 0 2779893 -198.14364 -198.14364 -1.4931798e-10 -3.3136326e-10 -2.2575416e-11 -9.4015267e-11 -198.14364 0 Loop time of 23.2577 on 1 procs for 1441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.141664936 -198.143637306 -198.143637306 Force two-norm initial, final = 0.504039 2.43043e-12 Force max component initial, final = 0.457794 1.35047e-12 Final line search alpha, max atom move = 1 1.35047e-12 Iterations, force evaluations = 1441 2881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.154 | 21.154 | 21.154 | 0.0 | 90.96 Neigh | 0.89071 | 0.89071 | 0.89071 | 0.0 | 3.83 Comm | 0.36466 | 0.36466 | 0.36466 | 0.0 | 1.57 Output | 0.00067997 | 0.00067997 | 0.00067997 | 0.0 | 0.00 Modify | 0.0033238 | 0.0033238 | 0.0033238 | 0.0 | 0.01 Other | | 0.8442 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 212 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2779893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2779893 -198.06961 -198.06961 25.429274 -17.317192 -39.843318 133.44833 -198.06961 0 2779900 -198.07134 -198.07134 -0.66860101 -7.9150601 -1.4374913 7.3467484 -198.07134 0 2780000 -198.07223 -198.07223 -1.0676421 -1.407303 0.46454105 -2.2601644 -198.07223 0 2780100 -198.07228 -198.07228 -0.2528589 0.062746414 -1.0772943 0.25597124 -198.07228 0 2780200 -198.07229 -198.07229 -0.079654319 -0.16226106 0.18922903 -0.26593092 -198.07229 0 2780300 -198.07229 -198.07229 0.22088404 0.34526524 0.34017795 -0.022791063 -198.07229 0 2780400 -198.07229 -198.07229 0.11185057 0.18487431 0.19521735 -0.044539956 -198.07229 0 2780500 -198.07229 -198.07229 -0.066216217 -0.073987724 -0.074088926 -0.050572 -198.07229 0 2780600 -198.07229 -198.07229 0.092244593 0.029637341 0.31827036 -0.071173922 -198.07229 0 2780700 -198.07229 -198.07229 -0.15336232 -0.079743557 -0.043428983 -0.33691442 -198.07229 0 2780800 -198.07229 -198.07229 -0.095457669 -0.18677247 -0.18971967 0.090119143 -198.07229 0 2780900 -198.07229 -198.07229 0.046416336 -0.097517571 0.12166639 0.11510019 -198.07229 0 2781000 -198.07229 -198.07229 -0.0028903922 0.0076805989 -0.0032541773 -0.013097598 -198.07229 0 2781100 -198.07229 -198.07229 0.0013346522 -0.023443553 0.0057918167 0.021655693 -198.07229 0 2781200 -198.07229 -198.07229 0.0037028819 0.0057693828 -0.0063463353 0.011685598 -198.07229 0 2781300 -198.07229 -198.07229 -0.0017842709 -0.0020555971 -0.0017347898 -0.0015624256 -198.07229 0 2781400 -198.07229 -198.07229 0.010379944 0.011155693 0.011081113 0.008903025 -198.07229 0 2781500 -198.07229 -198.07229 4.3895974e-05 -0.00082660873 -0.00013850524 0.0010968019 -198.07229 0 2781545 -198.07229 -198.07229 -8.308502e-07 6.2143e-05 -7.3119728e-05 8.4841769e-06 -198.07229 0 Loop time of 26.4414 on 1 procs for 1652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.069607803 -198.072291158 -198.072291158 Force two-norm initial, final = 0.58187 1.30994e-06 Force max component initial, final = 0.543845 2.98094e-07 Final line search alpha, max atom move = 0.5 1.49047e-07 Iterations, force evaluations = 1652 3304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.046 | 24.046 | 24.046 | 0.0 | 90.94 Neigh | 0.82756 | 0.82756 | 0.82756 | 0.0 | 3.13 Comm | 0.44762 | 0.44762 | 0.44762 | 0.0 | 1.69 Output | 0.0090015 | 0.0090015 | 0.0090015 | 0.0 | 0.03 Modify | 0.011947 | 0.011947 | 0.011947 | 0.0 | 0.05 Other | | 1.099 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 194 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2781545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2781545 -197.9913 -197.9913 28.418482 -31.716087 -33.571598 150.54313 -197.9913 0 2781600 -197.99411 -197.99411 -11.348012 -16.12553 -5.8192724 -12.099233 -197.99411 0 2781700 -197.99444 -197.99444 4.3038409 6.596986 2.0823922 4.2321445 -197.99444 0 2781800 -197.99451 -197.99451 -0.40067362 -0.39609257 -0.086166622 -0.71976167 -197.99451 0 2781900 -197.99452 -197.99452 -0.79511068 -0.59442835 0.12788349 -1.9187872 -197.99452 0 2782000 -197.99453 -197.99453 0.36616984 0.2555178 0.51807656 0.32491516 -197.99453 0 2782100 -197.99453 -197.99453 -0.11412817 -0.27121967 -0.23682983 0.16566498 -197.99453 0 2782200 -197.99453 -197.99453 -0.021494018 -0.005047815 0.13385196 -0.1932862 -197.99453 0 2782300 -197.99453 -197.99453 -0.28881237 -0.81318408 -0.18759052 0.13433748 -197.99453 0 2782400 -197.99453 -197.99453 0.11457749 0.076332982 0.024742848 0.24265665 -197.99453 0 2782500 -197.99453 -197.99453 0.11032594 0.064770854 0.078534338 0.18767263 -197.99453 0 2782600 -197.99453 -197.99453 -0.021731626 0.003135244 -0.0020733155 -0.066256806 -197.99453 0 2782700 -197.99453 -197.99453 0.018077863 0.016794467 -0.040396213 0.077835336 -197.99453 0 2782800 -197.99453 -197.99453 -0.0030336128 0.0049395282 -0.0074939496 -0.006546417 -197.99453 0 2782900 -197.99453 -197.99453 0.0027220946 0.0025975878 -0.0023298217 0.0078985177 -197.99453 0 2783000 -197.99453 -197.99453 -0.0067666545 -0.012468401 0.0019757786 -0.0098073406 -197.99453 0 2783008 -197.99453 -197.99453 0.0024734435 0.0034585424 -0.0020485664 0.0060103544 -197.99453 0 Loop time of 24.2697 on 1 procs for 1463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.991304356 -197.99453063 -197.99453063 Force two-norm initial, final = 0.652608 3.61e-05 Force max component initial, final = 0.613653 2.44913e-05 Final line search alpha, max atom move = 1 2.44913e-05 Iterations, force evaluations = 1463 2926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.503 | 21.503 | 21.503 | 0.0 | 88.60 Neigh | 1.3978 | 1.3978 | 1.3978 | 0.0 | 5.76 Comm | 0.45614 | 0.45614 | 0.45614 | 0.0 | 1.88 Output | 0.00072742 | 0.00072742 | 0.00072742 | 0.0 | 0.00 Modify | 0.0033901 | 0.0033901 | 0.0033901 | 0.0 | 0.01 Other | | 0.9083 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7119 ave 7119 max 7119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 336 Dangerous builds = 246 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2783008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2783008 -197.91088 -197.91088 28.519955 -43.565214 -27.684849 156.80993 -197.91088 0 2783100 -197.91416 -197.91416 -0.083167188 -0.00021320019 0.15780291 -0.40709127 -197.91416 0 2783200 -197.91428 -197.91428 0.45785987 0.082504056 0.53424794 0.75682762 -197.91428 0 2783300 -197.91429 -197.91429 -0.88779575 -0.80816086 -0.96322638 -0.892 -197.91429 0 2783400 -197.9143 -197.9143 0.045784771 0.25221167 0.26667935 -0.3815367 -197.9143 0 2783500 -197.9143 -197.9143 0.057337677 -0.0010994374 -0.0068833604 0.17999583 -197.9143 0 2783600 -197.9143 -197.9143 -0.37964614 -0.37154893 -0.3063842 -0.46100528 -197.9143 0 2783700 -197.9143 -197.9143 0.0039970835 0.022179271 0.0096198192 -0.01980784 -197.9143 0 2783716 -197.9143 -197.9143 0.0023742079 0.0023253934 0.0066883054 -0.0018910751 -197.9143 0 Loop time of 12.1215 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.910882324 -197.914298293 -197.914298293 Force two-norm initial, final = 0.684027 4.09951e-05 Force max component initial, final = 0.639265 2.72744e-05 Final line search alpha, max atom move = 1 2.72744e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.476 | 10.476 | 10.476 | 0.0 | 86.42 Neigh | 1.0186 | 1.0186 | 1.0186 | 0.0 | 8.40 Comm | 0.1931 | 0.1931 | 0.1931 | 0.0 | 1.59 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.013822 | 0.013822 | 0.013822 | 0.0 | 0.11 Other | | 0.4201 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 242 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2783716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2783716 -197.83192 -197.83192 27.309266 -50.841071 -22.130429 154.8993 -197.83192 0 2783800 -197.83513 -197.83513 -0.1895975 10.390027 -1.4789551 -9.4798647 -197.83513 0 2783900 -197.83518 -197.83518 -0.75445964 -2.1996112 0.30327474 -0.36704249 -197.83518 0 2784000 -197.8352 -197.8352 0.30083643 0.4847054 0.33242368 0.085380228 -197.8352 0 2784100 -197.8352 -197.8352 0.037028308 0.045333205 0.049187849 0.016563871 -197.8352 0 2784200 -197.8352 -197.8352 0.071483555 0.16555973 0.18627424 -0.13738331 -197.8352 0 2784300 -197.8352 -197.8352 -0.19065804 0.014886627 -0.43482734 -0.15203342 -197.8352 0 2784400 -197.8352 -197.8352 -0.00073002236 -0.0068937856 -0.00017979394 0.0048835125 -197.8352 0 2784500 -197.8352 -197.8352 0.067580803 0.083508622 0.0075145498 0.11171924 -197.8352 0 2784579 -197.8352 -197.8352 -0.0029278922 0.001359806 -0.0051123614 -0.0050311211 -197.8352 0 Loop time of 14.5575 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.831921219 -197.835197145 -197.835197145 Force two-norm initial, final = 0.681744 3.22613e-05 Force max component initial, final = 0.631656 2.08527e-05 Final line search alpha, max atom move = 1 2.08527e-05 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.891 | 12.891 | 12.891 | 0.0 | 88.55 Neigh | 0.85883 | 0.85883 | 0.85883 | 0.0 | 5.90 Comm | 0.25395 | 0.25395 | 0.25395 | 0.0 | 1.74 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.0020142 | 0.0020142 | 0.0020142 | 0.0 | 0.01 Other | | 0.5516 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 244 Dangerous builds = 171 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2784579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2784579 -197.75733 -197.75733 26.028619 -53.224195 -17.366176 148.67623 -197.75733 0 2784600 -197.75971 -197.75971 12.585356 9.1791462 25.550337 3.0265843 -197.75971 0 2784700 -197.7602 -197.7602 -0.60104586 -0.90767839 1.0773047 -1.9727639 -197.7602 0 2784800 -197.76026 -197.76026 2.7555614 1.9923515 2.2549287 4.0194041 -197.76026 0 2784900 -197.76026 -197.76026 -0.57542157 -0.7817963 -0.46443207 -0.48003633 -197.76026 0 2785000 -197.76026 -197.76026 0.043332228 -0.14320666 0.34079048 -0.067587136 -197.76026 0 2785100 -197.76026 -197.76026 -0.12906933 -0.20236491 -0.11615161 -0.068691459 -197.76026 0 2785200 -197.76026 -197.76026 -0.0056152224 -0.0036950078 0.0066681505 -0.01981881 -197.76026 0 2785300 -197.76026 -197.76026 0.00045122883 -0.0049792195 0.012321689 -0.005988783 -197.76026 0 2785400 -197.76026 -197.76026 -0.0071969838 -0.011311375 -0.0033726939 -0.0069068829 -197.76026 0 2785500 -197.76026 -197.76026 0.0037941027 -0.0018087042 0.0049286439 0.0082623685 -197.76026 0 2785536 -197.76026 -197.76026 -0.0011715947 -0.0069112981 -0.0020412017 0.0054377156 -197.76026 0 Loop time of 16.0293 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.757330518 -197.760264167 -197.760264167 Force two-norm initial, final = 0.658151 4.44462e-05 Force max component initial, final = 0.606447 2.8206e-05 Final line search alpha, max atom move = 1 2.8206e-05 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.01 | 14.01 | 14.01 | 0.0 | 87.41 Neigh | 0.97459 | 0.97459 | 0.97459 | 0.0 | 6.08 Comm | 0.31362 | 0.31362 | 0.31362 | 0.0 | 1.96 Output | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.00 Modify | 0.0022817 | 0.0022817 | 0.0022817 | 0.0 | 0.01 Other | | 0.7278 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 240 Dangerous builds = 173 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2785536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2785536 -197.68953 -197.68953 23.84605 -51.654511 -12.966449 136.15911 -197.68953 0 2785600 -197.69182 -197.69182 -1.2753765 -2.9477264 -2.4481791 1.5697761 -197.69182 0 2785700 -197.69194 -197.69194 1.138839 0.36527563 1.4814194 1.569822 -197.69194 0 2785800 -197.69195 -197.69195 0.037190943 -0.13830748 -0.21093816 0.46081847 -197.69195 0 2785900 -197.69195 -197.69195 -0.18329552 -0.38174579 -0.11582875 -0.052312015 -197.69195 0 2786000 -197.69195 -197.69195 0.078549361 0.017216425 0.019586737 0.19884492 -197.69195 0 2786100 -197.69195 -197.69195 -0.0067337003 -0.017113756 -0.020305172 0.017217827 -197.69195 0 2786200 -197.69195 -197.69195 0.00015250717 5.6219086e-05 8.9912988e-05 0.00031138942 -197.69195 0 2786243 -197.69195 -197.69195 -6.4077324e-05 -1.902538e-05 -4.7762021e-05 -0.00012544457 -197.69195 0 Loop time of 11.7752 on 1 procs for 707 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.68952891 -197.691949383 -197.691949383 Force two-norm initial, final = 0.605677 5.58515e-07 Force max component initial, final = 0.555536 5.1173e-07 Final line search alpha, max atom move = 1 5.1173e-07 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.468 | 10.468 | 10.468 | 0.0 | 88.90 Neigh | 0.66793 | 0.66793 | 0.66793 | 0.0 | 5.67 Comm | 0.20564 | 0.20564 | 0.20564 | 0.0 | 1.75 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0097747 | 0.0097747 | 0.0097747 | 0.0 | 0.08 Other | | 0.4234 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 168 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2786243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2786243 -197.63035 -197.63035 21.928617 -45.956803 -9.2950569 121.03771 -197.63035 0 2786300 -197.63208 -197.63208 1.6158463 8.0729636 -4.1554708 0.93004607 -197.63208 0 2786400 -197.63217 -197.63217 -1.1815412 -4.8848387 2.8612774 -1.5210622 -197.63217 0 2786500 -197.6322 -197.6322 1.5120393 0.3750729 1.5764726 2.5845724 -197.6322 0 2786600 -197.6322 -197.6322 0.30546087 -0.032092314 0.51789692 0.43057799 -197.6322 0 2786700 -197.63221 -197.63221 0.313892 0.45936167 0.45258816 0.029726185 -197.63221 0 2786800 -197.63221 -197.63221 -0.78686056 -0.61511138 -0.62795804 -1.1175123 -197.63221 0 2786900 -197.63221 -197.63221 -0.10007322 -0.069975653 -0.086927548 -0.14331647 -197.63221 0 2787000 -197.63221 -197.63221 -0.0086505049 0.035080835 0.011175799 -0.072208148 -197.63221 0 2787100 -197.63221 -197.63221 -0.01389124 -0.01527289 -0.022258436 -0.004142393 -197.63221 0 2787200 -197.63221 -197.63221 -0.0055347969 -0.0092120476 -0.006299534 -0.0010928092 -197.63221 0 2787300 -197.63221 -197.63221 0.13707247 0.16602026 0.15845965 0.086737516 -197.63221 0 2787400 -197.63221 -197.63221 -0.0050195106 -0.0087022159 -0.01015393 0.0037976143 -197.63221 0 2787500 -197.63221 -197.63221 -0.0039135129 -0.0056649488 -0.006181158 0.00010556802 -197.63221 0 2787600 -197.63221 -197.63221 -0.0078585876 -0.0096605973 -0.0094851177 -0.0044300478 -197.63221 0 2787700 -197.63221 -197.63221 -0.00034520054 0.0023879329 0.0027586563 -0.0061821908 -197.63221 0 2787800 -197.63221 -197.63221 -3.9764669e-06 6.0979455e-05 -3.7748692e-05 -3.5160164e-05 -197.63221 0 2787900 -197.63221 -197.63221 -1.8332876e-08 -9.9708156e-08 1.7055979e-08 2.765355e-08 -197.63221 0 2787993 -197.63221 -197.63221 -7.2347106e-10 3.7302327e-09 -7.7844888e-10 -5.122197e-09 -197.63221 0 Loop time of 28.4305 on 1 procs for 1750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.630346991 -197.632206034 -197.632206034 Force two-norm initial, final = 0.537632 5.63515e-11 Force max component initial, final = 0.493966 2.09013e-11 Final line search alpha, max atom move = 1 2.09013e-11 Iterations, force evaluations = 1750 3500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.951 | 25.951 | 25.951 | 0.0 | 91.28 Neigh | 0.99121 | 0.99121 | 0.99121 | 0.0 | 3.49 Comm | 0.40938 | 0.40938 | 0.40938 | 0.0 | 1.44 Output | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.00 Modify | 0.012202 | 0.012202 | 0.012202 | 0.0 | 0.04 Other | | 1.065 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 260 Dangerous builds = 180 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2787993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2787993 -197.58119 -197.58119 18.17171 -39.504721 -6.9385556 100.95841 -197.58119 0 2788000 -197.58205 -197.58205 -2.8202528 -4.1218878 -4.9228119 0.5839414 -197.58205 0 2788100 -197.58242 -197.58242 -3.8456702 -9.1500308 -3.2491554 0.86217551 -197.58242 0 2788200 -197.58245 -197.58245 1.2596005 0.56601332 0.2729332 2.9398551 -197.58245 0 2788300 -197.58246 -197.58246 0.62525039 -0.0064277869 0.053624126 1.8285548 -197.58246 0 2788400 -197.58247 -197.58247 0.63221519 1.228974 1.1996674 -0.53199591 -197.58247 0 2788500 -197.58247 -197.58247 0.142269 0.17181352 0.1706467 0.084346789 -197.58247 0 2788600 -197.58247 -197.58247 0.11609416 0.17689422 0.16979961 0.0015886351 -197.58247 0 2788700 -197.58247 -197.58247 -0.0012908717 -0.0070637894 0.0037334552 -0.00054228081 -197.58247 0 2788800 -197.58247 -197.58247 -0.00020399675 0.00025687494 0.0035117049 -0.0043805701 -197.58247 0 2788857 -197.58247 -197.58247 4.7044725e-06 -9.1225259e-06 1.6983942e-06 2.1537549e-05 -197.58247 0 Loop time of 15.727 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.581188182 -197.582470683 -197.582470683 Force two-norm initial, final = 0.449951 3.24126e-07 Force max component initial, final = 0.412119 8.79084e-08 Final line search alpha, max atom move = 1 8.79084e-08 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.94 | 12.94 | 12.94 | 0.0 | 82.28 Neigh | 1.8933 | 1.8933 | 1.8933 | 0.0 | 12.04 Comm | 0.31562 | 0.31562 | 0.31562 | 0.0 | 2.01 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0020998 | 0.0020998 | 0.0020998 | 0.0 | 0.01 Other | | 0.5758 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 484 Dangerous builds = 389 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2788857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2788857 -197.5431 -197.5431 13.923499 -31.726707 -5.0337933 78.530996 -197.5431 0 2788900 -197.5438 -197.5438 2.3154241 1.9481762 6.269148 -1.2710518 -197.5438 0 2789000 -197.54386 -197.54386 1.0513742 1.9248738 0.34842745 0.88082136 -197.54386 0 2789100 -197.54388 -197.54388 1.1285766 1.2593134 1.5840545 0.54236179 -197.54388 0 2789200 -197.54388 -197.54388 -0.050389583 -0.063365152 -0.085256454 -0.0025471438 -197.54388 0 2789300 -197.54388 -197.54388 0.19793076 -0.044971384 0.33541746 0.30334622 -197.54388 0 2789400 -197.54388 -197.54388 -0.053766268 -0.0037342266 -0.12075888 -0.036805699 -197.54388 0 2789500 -197.54388 -197.54388 -0.0062804312 0.0056512691 -0.045792462 0.021299899 -197.54388 0 2789600 -197.54388 -197.54388 -0.010036546 0.024949581 0.0075566215 -0.062615842 -197.54388 0 2789700 -197.54388 -197.54388 -0.02904926 -0.026480113 -0.031951674 -0.028715994 -197.54388 0 2789800 -197.54388 -197.54388 -4.5296684e-05 -3.7942191e-05 -3.1887884e-05 -6.6059978e-05 -197.54388 0 2789888 -197.54388 -197.54388 5.767656e-05 7.0399126e-05 5.0510267e-05 5.2120288e-05 -197.54388 0 Loop time of 17.1769 on 1 procs for 1031 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.543101512 -197.54388011 -197.54388011 Force two-norm initial, final = 0.351413 4.20064e-07 Force max component initial, final = 0.320634 2.87517e-07 Final line search alpha, max atom move = 1 2.87517e-07 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.229 | 15.229 | 15.229 | 0.0 | 88.66 Neigh | 0.98042 | 0.98042 | 0.98042 | 0.0 | 5.71 Comm | 0.30105 | 0.30105 | 0.30105 | 0.0 | 1.75 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.00 Modify | 0.014528 | 0.014528 | 0.014528 | 0.0 | 0.08 Other | | 0.651 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 252 Dangerous builds = 176 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2789888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2789888 -197.51677 -197.51677 9.8948006 -22.628427 -3.0372821 55.350111 -197.51677 0 2789900 -197.51707 -197.51707 -4.2339603 1.2605177 0.13021752 -14.092616 -197.51707 0 2790000 -197.51714 -197.51714 -0.37289365 -1.4684505 -1.7878788 2.1376483 -197.51714 0 2790100 -197.51715 -197.51715 0.53705914 0.48704849 0.11498768 1.0091413 -197.51715 0 2790200 -197.51715 -197.51715 0.054345743 0.13093243 0.092241156 -0.060136357 -197.51715 0 2790300 -197.51715 -197.51715 0.17371924 0.10570241 -0.11856801 0.53402332 -197.51715 0 2790400 -197.51715 -197.51715 -0.123174 -0.079513391 -0.12996803 -0.16004057 -197.51715 0 2790500 -197.51715 -197.51715 0.023879169 -0.0088294449 0.029231221 0.051235731 -197.51715 0 2790600 -197.51715 -197.51715 0.0014480019 -0.0001973934 -0.0020339948 0.0065753939 -197.51715 0 2790700 -197.51715 -197.51715 -0.0044624325 -0.0077962728 -0.017075846 0.011484821 -197.51715 0 2790800 -197.51715 -197.51715 5.9359086e-05 0.00020641678 0.00034311319 -0.00037145272 -197.51715 0 2790900 -197.51715 -197.51715 1.6864263e-06 -3.696476e-06 -7.2494444e-06 1.6005199e-05 -197.51715 0 2790945 -197.51715 -197.51715 -3.1218474e-08 -8.9756332e-08 -5.5726652e-09 1.6735769e-09 -197.51715 0 Loop time of 16.8522 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.516773382 -197.517148582 -197.517148582 Force two-norm initial, final = 0.247899 5.62507e-08 Force max component initial, final = 0.226026 1.18512e-08 Final line search alpha, max atom move = 0.5 5.92562e-09 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.431 | 15.431 | 15.431 | 0.0 | 91.57 Neigh | 0.53202 | 0.53202 | 0.53202 | 0.0 | 3.16 Comm | 0.29764 | 0.29764 | 0.29764 | 0.0 | 1.77 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.010435 | 0.010435 | 0.010435 | 0.0 | 0.06 Other | | 0.5803 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 132 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2790945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2790945 -197.50264 -197.50264 5.1746385 -12.072801 -1.2994908 28.896207 -197.50264 0 2791000 -197.50274 -197.50274 -0.074552608 -0.90335112 0.6428534 0.0368399 -197.50274 0 2791100 -197.50275 -197.50275 0.083060613 0.051756592 0.034926237 0.16249901 -197.50275 0 2791200 -197.50275 -197.50275 0.055189716 -0.026811324 -0.046535897 0.23891637 -197.50275 0 2791300 -197.50275 -197.50275 -0.013434515 -0.0096361226 -0.018745045 -0.011922379 -197.50275 0 2791400 -197.50275 -197.50275 0.05533997 0.08222847 0.020065347 0.063726093 -197.50275 0 2791500 -197.50275 -197.50275 0.0022201611 -0.020680374 0.013287676 0.014053181 -197.50275 0 2791566 -197.50275 -197.50275 -0.0072277628 -0.01745788 -0.0022488112 -0.0019765968 -197.50275 0 Loop time of 9.76881 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.50263554 -197.502748654 -197.502748654 Force two-norm initial, final = 0.129959 8.5284e-05 Force max component initial, final = 0.118013 7.13063e-05 Final line search alpha, max atom move = 1 7.13063e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9739 | 8.9739 | 8.9739 | 0.0 | 91.86 Neigh | 0.21388 | 0.21388 | 0.21388 | 0.0 | 2.19 Comm | 0.16656 | 0.16656 | 0.16656 | 0.0 | 1.71 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0013008 | 0.0013008 | 0.0013008 | 0.0 | 0.01 Other | | 0.4128 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 50 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2791566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2791566 -197.50088 -197.50088 1.1649081 -1.5659354 0.4909815 4.5696782 -197.50088 0 2791600 -197.50089 -197.50089 -0.040524988 0.27944756 0.38520777 -0.7862303 -197.50089 0 2791700 -197.50089 -197.50089 0.039445102 0.053608908 0.052390432 0.012335967 -197.50089 0 2791800 -197.50089 -197.50089 -0.020067146 0.012354105 0.011573791 -0.084129334 -197.50089 0 2791900 -197.50089 -197.50089 -0.10158049 0.0066536383 -0.22517903 -0.086216082 -197.50089 0 2792000 -197.50089 -197.50089 0.00014142593 0.00014348864 0.00014203245 0.00013875671 -197.50089 0 2792100 -197.50089 -197.50089 4.1590768e-07 -3.0464981e-07 1.3136814e-06 2.3869149e-07 -197.50089 0 2792200 -197.50089 -197.50089 -5.3385394e-08 -3.5784979e-09 -9.5316678e-08 -6.1261006e-08 -197.50089 0 2792300 -197.50089 -197.50089 -4.607636e-09 -1.9342131e-08 1.4771923e-08 -9.2527008e-09 -197.50089 0 2792332 -197.50089 -197.50089 9.0671563e-10 1.7149148e-09 6.5171607e-10 3.5351605e-10 -197.50089 0 Loop time of 11.8328 on 1 procs for 766 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.50087947 -197.500886909 -197.500886909 Force two-norm initial, final = 0.0206711 1.83446e-11 Force max component initial, final = 0.0186638 7.00433e-12 Final line search alpha, max atom move = 1 7.00433e-12 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.115 | 11.115 | 11.115 | 0.0 | 93.93 Neigh | 0.055051 | 0.055051 | 0.055051 | 0.0 | 0.47 Comm | 0.16982 | 0.16982 | 0.16982 | 0.0 | 1.44 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0016005 | 0.0016005 | 0.0016005 | 0.0 | 0.01 Other | | 0.4908 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2792332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2792332 -197.51153 -197.51153 -3.8131261 8.8056284 1.7067839 -21.951791 -197.51153 0 2792400 -197.51159 -197.51159 1.0129155 0.39080016 1.9659405 0.68200598 -197.51159 0 2792500 -197.5116 -197.5116 0.26592011 0.26694344 0.56832189 -0.037504993 -197.5116 0 2792600 -197.5116 -197.5116 -0.066096251 -0.1703792 -0.20398184 0.17607229 -197.5116 0 2792700 -197.5116 -197.5116 0.026747417 0.0281214 0.027011742 0.02510911 -197.5116 0 2792800 -197.5116 -197.5116 -0.0038922201 0.024197465 -0.022239195 -0.013634931 -197.5116 0 2792900 -197.5116 -197.5116 0.0018653667 -0.0014093695 0.0023114334 0.004694036 -197.5116 0 2793000 -197.5116 -197.5116 0.012873696 0.021191815 0.01021333 0.0072159425 -197.5116 0 2793100 -197.5116 -197.5116 0.010274289 0.009859287 0.020898494 6.5086085e-05 -197.5116 0 2793200 -197.5116 -197.5116 0.0072478758 0.00041418685 0.013153081 0.00817636 -197.5116 0 2793300 -197.5116 -197.5116 0.0069607779 0.013369198 -0.0036350504 0.011148186 -197.5116 0 2793400 -197.5116 -197.5116 0.0060273076 0.0079565555 0.001819894 0.0083054732 -197.5116 0 2793500 -197.5116 -197.5116 -0.00011906821 3.9175323e-05 -0.00019325558 -0.00020312437 -197.5116 0 2793600 -197.5116 -197.5116 -0.00023775825 -0.00069541302 -8.4049789e-05 6.618806e-05 -197.5116 0 2793700 -197.5116 -197.5116 8.0679526e-06 -5.0264857e-06 1.010834e-05 1.9122004e-05 -197.5116 0 2793800 -197.5116 -197.5116 -1.2307466e-07 -1.8110228e-07 -1.4753087e-07 -4.059084e-08 -197.5116 0 2793900 -197.5116 -197.5116 6.6598165e-08 3.0782342e-08 9.4899626e-08 7.4112527e-08 -197.5116 0 2793938 -197.5116 -197.5116 -3.3241717e-08 -2.1652503e-08 -1.9236084e-08 -5.8836563e-08 -197.5116 0 Loop time of 24.9205 on 1 procs for 1606 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.511532909 -197.511597324 -197.511597324 Force two-norm initial, final = 0.0982858 2.73011e-10 Force max component initial, final = 0.0896584 2.40313e-10 Final line search alpha, max atom move = 1 2.40313e-10 Iterations, force evaluations = 1606 3211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.33 | 23.33 | 23.33 | 0.0 | 93.62 Neigh | 0.13123 | 0.13123 | 0.13123 | 0.0 | 0.53 Comm | 0.40797 | 0.40797 | 0.40797 | 0.0 | 1.64 Output | 0.00076604 | 0.00076604 | 0.00076604 | 0.0 | 0.00 Modify | 0.0033209 | 0.0033209 | 0.0033209 | 0.0 | 0.01 Other | | 1.048 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 2793938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2793938 -197.53435 -197.53435 -7.335805 19.732687 3.640785 -45.380887 -197.53435 0 2794000 -197.5346 -197.5346 -0.28850782 -0.207237 -2.718465 2.0601786 -197.5346 0 2794100 -197.53462 -197.53462 3.7033469 6.1022627 5.8812205 -0.87344245 -197.53462 0 2794200 -197.53462 -197.53462 -0.048294915 0.48897257 0.10127701 -0.73513432 -197.53462 0 2794300 -197.53462 -197.53462 0.035742463 0.029766497 0.045527908 0.031932986 -197.53462 0 2794400 -197.53462 -197.53462 -0.021644733 -0.062152074 -0.04696965 0.044187527 -197.53462 0 2794500 -197.53462 -197.53462 0.00014132906 0.0016507621 0.0016875495 -0.0029143244 -197.53462 0 2794600 -197.53462 -197.53462 -0.0024889667 0.0017044976 0.0021613496 -0.011332747 -197.53462 0 2794700 -197.53462 -197.53462 0.0008388394 0.0012284284 0.0017916369 -0.0005035471 -197.53462 0 2794800 -197.53462 -197.53462 0.00019883351 0.00035322415 0.00086205048 -0.0006187741 -197.53462 0 2794900 -197.53462 -197.53462 0.00086006627 0.00098985087 -0.0015784038 0.0031687517 -197.53462 0 2794960 -197.53462 -197.53462 2.9578531e-06 1.398821e-05 0.00021880727 -0.00022392193 -197.53462 0 Loop time of 16.5808 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.534352926 -197.534624211 -197.534624211 Force two-norm initial, final = 0.205552 1.60697e-06 Force max component initial, final = 0.185342 9.14577e-07 Final line search alpha, max atom move = 1 9.14577e-07 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.81 | 14.81 | 14.81 | 0.0 | 89.32 Neigh | 0.81649 | 0.81649 | 0.81649 | 0.0 | 4.92 Comm | 0.26459 | 0.26459 | 0.26459 | 0.0 | 1.60 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 0.01 Other | | 0.6872 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43182 ave 43182 max 43182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43182 Ave neighs/atom = 372.259 Neighbor list builds = 200 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 : 2794960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2794960 -197.56893 -197.56893 -12.891268 27.378356 3.7583941 -69.810554 -197.56893 0 2795000 -197.56949 -197.56949 -0.091215328 2.7322588 -4.9024252 1.8965204 -197.56949 0 2795100 -197.56955 -197.56955 0.845163 3.2994621 0.12325045 -0.88722354 -197.56955 0 2795200 -197.56956 -197.56956 0.16507618 0.19067556 0.18287007 0.1216829 -197.56956 0 2795300 -197.56956 -197.56956 -0.0091421293 0.030612526 0.036128665 -0.094167579 -197.56956 0 2795400 -197.56956 -197.56956 -0.0051325086 -0.18628194 -0.0087226429 0.17960705 -197.56956 0 2795500 -197.56956 -197.56956 0.088639549 0.028995979 0.10672007 0.13020259 -197.56956 0 2795600 -197.56956 -197.56956 0.0039648583 0.0032606535 0.0028865163 0.0057474051 -197.56956 0 2795700 -197.56956 -197.56956 -0.0045036825 0.010185223 -0.021725 -0.0019712705 -197.56956 0 2795800 -197.56956 -197.56956 8.1550313e-06 -9.0842279e-06 3.8081633e-05 -4.5323107e-06 -197.56956 0 2795863 -197.56956 -197.56956 -1.4686639e-07 -6.733428e-06 3.0391357e-06 3.2536932e-06 -197.56956 0 Loop time of 14.8446 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.568929282 -197.569559871 -197.569559871 Force two-norm initial, final = 0.31097 6.92863e-08 Force max component initial, final = 0.285091 2.74904e-08 Final line search alpha, max atom move = 1 2.74904e-08 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.089 | 13.089 | 13.089 | 0.0 | 88.17 Neigh | 0.96182 | 0.96182 | 0.96182 | 0.0 | 6.48 Comm | 0.22846 | 0.22846 | 0.22846 | 0.0 | 1.54 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0018599 | 0.0018599 | 0.0018599 | 0.0 | 0.01 Other | | 0.5632 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 214 Dangerous builds = 152 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2795863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2795863 -197.61483 -197.61483 -16.489744 34.8343 6.3837358 -90.687267 -197.61483 0 2795900 -197.61578 -197.61578 0.93196197 6.5795028 -1.7370143 -2.0466026 -197.61578 0 2796000 -197.6159 -197.6159 0.25739908 -0.091580629 -0.15022809 1.0140059 -197.6159 0 2796100 -197.61592 -197.61592 -0.35967977 -1.6139225 0.0070321471 0.52785107 -197.61592 0 2796200 -197.61592 -197.61592 0.050888781 0.29578538 0.072597666 -0.2157167 -197.61592 0 2796300 -197.61592 -197.61592 -0.10148749 -0.096015526 -0.12165164 -0.086795294 -197.61592 0 2796400 -197.61592 -197.61592 0.00060997805 0.017447064 0.04528055 -0.060897679 -197.61592 0 2796500 -197.61592 -197.61592 0.0077226237 0.038851333 -0.012695202 -0.00298826 -197.61592 0 2796600 -197.61592 -197.61592 -0.0001926502 -0.0016135479 -0.00047695846 0.0015125558 -197.61592 0 2796700 -197.61592 -197.61592 -0.0029236057 -0.0074648694 -0.0023231713 0.0010172237 -197.61592 0 2796800 -197.61592 -197.61592 -0.0023514906 -0.002117606 -0.0016706875 -0.0032661783 -197.61592 0 2796900 -197.61592 -197.61592 -0.00043072907 0.0019295517 -0.00080756506 -0.0024141738 -197.61592 0 2797000 -197.61592 -197.61592 0.0001601365 -3.6561026e-05 0.00027560972 0.0002413608 -197.61592 0 2797035 -197.61592 -197.61592 -2.2625039e-05 -2.101502e-05 -1.8579398e-05 -2.8280698e-05 -197.61592 0 Loop time of 18.9499 on 1 procs for 1172 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.614832813 -197.615917308 -197.615917308 Force two-norm initial, final = 0.403293 2.13256e-07 Force max component initial, final = 0.370289 1.15485e-07 Final line search alpha, max atom move = 1 1.15485e-07 Iterations, force evaluations = 1172 2343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.143 | 17.143 | 17.143 | 0.0 | 90.47 Neigh | 0.68619 | 0.68619 | 0.68619 | 0.0 | 3.62 Comm | 0.29529 | 0.29529 | 0.29529 | 0.0 | 1.56 Output | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.00 Modify | 0.0024333 | 0.0024333 | 0.0024333 | 0.0 | 0.01 Other | | 0.822 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 188 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 : 2797035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2797035 -197.67113 -197.67113 -19.149564 42.878977 9.1227621 -109.45043 -197.67113 0 2797100 -197.67263 -197.67263 6.4629079 14.659965 5.0354888 -0.30673008 -197.67263 0 2797200 -197.67273 -197.67273 -1.7145822 0.81061088 -0.80304171 -5.1513157 -197.67273 0 2797300 -197.67274 -197.67274 -0.1006496 0.4441676 0.39834681 -1.1444632 -197.67274 0 2797400 -197.67274 -197.67274 -0.030574626 0.074799488 -0.11686397 -0.049659399 -197.67274 0 2797500 -197.67274 -197.67274 0.15530548 0.2643662 0.30479629 -0.10324605 -197.67274 0 2797600 -197.67274 -197.67274 0.028667716 0.042022541 0.047137271 -0.0031566645 -197.67274 0 2797700 -197.67274 -197.67274 -0.049208678 0.0037241899 -0.062948206 -0.088402018 -197.67274 0 2797800 -197.67274 -197.67274 0.0075574989 0.0087211133 0.0052887817 0.0086626017 -197.67274 0 2797900 -197.67274 -197.67274 -0.00061497516 -0.0010833307 -0.0021549631 0.0013933683 -197.67274 0 2798000 -197.67274 -197.67274 0.0025860252 0.0049977116 0.0059279235 -0.0031675595 -197.67274 0 2798092 -197.67274 -197.67274 3.4946825e-08 -1.1200315e-07 1.8145026e-07 3.5393368e-08 -197.67274 0 Loop time of 17.0402 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.671125248 -197.672738407 -197.672738407 Force two-norm initial, final = 0.48833 1.41866e-07 Force max component initial, final = 0.446814 2.75344e-08 Final line search alpha, max atom move = 0.5 1.37672e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.38 | 15.38 | 15.38 | 0.0 | 90.25 Neigh | 0.6389 | 0.6389 | 0.6389 | 0.0 | 3.75 Comm | 0.31545 | 0.31545 | 0.31545 | 0.0 | 1.85 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.0022488 | 0.0022488 | 0.0022488 | 0.0 | 0.01 Other | | 0.7036 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2798092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2798092 -197.73645 -197.73645 -22.970885 46.434401 10.4405 -125.78755 -197.73645 0 2798100 -197.73788 -197.73788 3.7058127 -3.9291368 7.5711192 7.4754557 -197.73788 0 2798200 -197.73855 -197.73855 0.0098049744 4.1768273 6.1208774 -10.26829 -197.73855 0 2798300 -197.73861 -197.73861 1.5223102 1.9984003 1.9956927 0.57283753 -197.73861 0 2798400 -197.73862 -197.73862 -0.073344593 -0.15154486 -0.055536057 -0.012952857 -197.73862 0 2798500 -197.73862 -197.73862 -0.0041203923 -0.081126847 -0.10797502 0.17674069 -197.73862 0 2798600 -197.73862 -197.73862 -0.026229978 -0.025509132 -0.025815152 -0.027365648 -197.73862 0 2798700 -197.73862 -197.73862 0.19959174 0.25298141 0.18315305 0.16264075 -197.73862 0 2798800 -197.73862 -197.73862 0.040323325 0.037018347 0.03257668 0.051374947 -197.73862 0 2798900 -197.73862 -197.73862 2.3093156e-05 -0.0003134758 -0.00077515291 0.0011579082 -197.73862 0 2799000 -197.73862 -197.73862 -0.00054905478 -0.00060805123 -0.0003989602 -0.00064015292 -197.73862 0 2799100 -197.73862 -197.73862 1.2107066e-05 1.325319e-05 3.0008504e-05 -6.9404963e-06 -197.73862 0 2799200 -197.73862 -197.73862 9.7482311e-07 1.3056814e-06 1.3634945e-06 2.5529347e-07 -197.73862 0 2799300 -197.73862 -197.73862 -5.9626937e-09 5.04366e-08 -5.5085565e-08 -1.3239116e-08 -197.73862 0 2799322 -197.73862 -197.73862 1.0382645e-09 1.0510559e-08 -5.5547454e-09 -1.8410199e-09 -197.73862 0 Loop time of 19.9665 on 1 procs for 1230 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.736447289 -197.738620599 -197.738620599 Force two-norm initial, final = 0.55707 5.6309e-11 Force max component initial, final = 0.513392 4.28772e-11 Final line search alpha, max atom move = 1 4.28772e-11 Iterations, force evaluations = 1230 2460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.897 | 17.897 | 17.897 | 0.0 | 89.63 Neigh | 0.69082 | 0.69082 | 0.69082 | 0.0 | 3.46 Comm | 0.38587 | 0.38587 | 0.38587 | 0.0 | 1.93 Output | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.00 Modify | 0.0029109 | 0.0029109 | 0.0029109 | 0.0 | 0.01 Other | | 0.9895 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 183 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 : 2799322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2799322 -197.8091 -197.8091 -24.85722 48.581428 14.281262 -137.43435 -197.8091 0 2799400 -197.81161 -197.81161 7.7816899 8.3072692 2.0591988 12.978602 -197.81161 0 2799500 -197.81171 -197.81171 -0.055962346 -0.11721932 -1.2993644 1.2486967 -197.81171 0 2799600 -197.81177 -197.81177 0.089303847 -0.56578826 1.8452144 -1.0115146 -197.81177 0 2799700 -197.81177 -197.81177 0.21721917 0.29465267 0.22624702 0.13075781 -197.81177 0 2799800 -197.81177 -197.81177 0.063499713 0.030256887 0.029160844 0.13108141 -197.81177 0 2799900 -197.81177 -197.81177 0.1526481 0.080034376 0.085043409 0.2928665 -197.81177 0 2800000 -197.81177 -197.81177 0.1466525 0.09013552 0.089973294 0.25984868 -197.81177 0 2800100 -197.81177 -197.81177 -0.15411821 -0.022942767 -0.13500611 -0.30440575 -197.81177 0 2800200 -197.81177 -197.81177 -0.07412291 -0.082256725 -0.010956067 -0.12915594 -197.81177 0 2800300 -197.81177 -197.81177 -0.016780676 -0.035503214 -0.036297444 0.02145863 -197.81177 0 2800400 -197.81177 -197.81177 0.0018077447 -0.020923545 0.014819432 0.011527347 -197.81177 0 2800500 -197.81177 -197.81177 0.0014552662 0.0035751993 0.003258274 -0.0024676745 -197.81177 0 2800600 -197.81177 -197.81177 0.00014302727 0.0017351245 -0.0014075054 0.0001014627 -197.81177 0 2800700 -197.81177 -197.81177 2.8082434e-07 4.7176953e-07 4.0520126e-08 3.3018336e-07 -197.81177 0 2800710 -197.81177 -197.81177 -6.0233652e-08 -5.5749434e-07 5.9033367e-07 -2.1354029e-07 -197.81177 0 Loop time of 23.0212 on 1 procs for 1388 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.809098975 -197.811769693 -197.811769693 Force two-norm initial, final = 0.606732 1.30249e-08 Force max component initial, final = 0.560782 2.67593e-09 Final line search alpha, max atom move = 0.5 1.33797e-09 Iterations, force evaluations = 1388 2776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.619 | 20.619 | 20.619 | 0.0 | 89.56 Neigh | 1.1344 | 1.1344 | 1.1344 | 0.0 | 4.93 Comm | 0.41895 | 0.41895 | 0.41895 | 0.0 | 1.82 Output | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.00 Modify | 0.0035536 | 0.0035536 | 0.0035536 | 0.0 | 0.02 Other | | 0.845 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 299 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2800710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2800710 -197.8868 -197.8868 -25.66858 47.467588 19.521517 -143.99484 -197.8868 0 2800800 -197.8897 -197.8897 -2.908924 0.96756706 -2.4753445 -7.2189946 -197.8897 0 2800900 -197.88976 -197.88976 -1.5995467 -2.7436285 -3.1803976 1.1253859 -197.88976 0 2801000 -197.88983 -197.88983 0.62192559 -3.061324 1.4128908 3.5142099 -197.88983 0 2801100 -197.88983 -197.88983 -0.1859377 -0.19151464 -0.20860766 -0.15769079 -197.88983 0 2801200 -197.88983 -197.88983 -0.20946347 -0.36585415 -0.33541175 0.072875486 -197.88983 0 2801300 -197.88983 -197.88983 -0.077515198 -0.15932675 -0.15905309 0.085834242 -197.88983 0 2801400 -197.88983 -197.88983 -0.10393563 -0.18790137 -0.19963808 0.075732545 -197.88983 0 2801500 -197.88983 -197.88983 0.0041500781 0.009701332 0.05312978 -0.050380878 -197.88983 0 2801600 -197.88983 -197.88983 -0.018658352 -0.007922056 -0.024683908 -0.023369093 -197.88983 0 2801700 -197.88983 -197.88983 0.00041253487 0.006222376 -0.0073409183 0.0023561469 -197.88983 0 2801800 -197.88983 -197.88983 -4.3340522e-05 0.0022616844 -0.0010044909 -0.0013872151 -197.88983 0 2801900 -197.88983 -197.88983 1.5949587e-05 -3.6605658e-05 -1.12176e-05 9.5672018e-05 -197.88983 0 2802000 -197.88983 -197.88983 2.2335084e-05 5.6313268e-05 6.0760133e-06 4.6159712e-06 -197.88983 0 2802100 -197.88983 -197.88983 1.4984905e-07 -6.2583017e-08 2.4684495e-07 2.6528522e-07 -197.88983 0 2802198 -197.88983 -197.88983 4.4073439e-10 4.5740692e-10 -4.6537914e-10 1.3301754e-09 -197.88983 0 Loop time of 24.8292 on 1 procs for 1488 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.886800468 -197.889832109 -197.889832109 Force two-norm initial, final = 0.633381 1.27354e-11 Force max component initial, final = 0.587394 5.42741e-12 Final line search alpha, max atom move = 1 5.42741e-12 Iterations, force evaluations = 1488 2976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.863 | 21.863 | 21.863 | 0.0 | 88.06 Neigh | 1.4326 | 1.4326 | 1.4326 | 0.0 | 5.77 Comm | 0.44133 | 0.44133 | 0.44133 | 0.0 | 1.78 Output | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.00 Modify | 0.0037026 | 0.0037026 | 0.0037026 | 0.0 | 0.01 Other | | 1.087 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 360 Dangerous builds = 279 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2802198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2802198 -197.96668 -197.96668 -26.524287 42.622632 24.432252 -146.62774 -197.96668 0 2802200 -197.96693 -197.96693 -16.605645 -25.169004 -23.130837 -1.5170936 -197.96693 0 2802300 -197.96981 -197.96981 -1.9871797 -4.5663119 -1.6878542 0.29262704 -197.96981 0 2802400 -197.96989 -197.96989 -1.0260857 -1.1172958 -1.9858484 0.024887115 -197.96989 0 2802500 -197.9699 -197.9699 -0.96156299 -2.9950871 -2.0741633 2.1845613 -197.9699 0 2802600 -197.9699 -197.9699 0.17480311 0.016797701 -0.056919668 0.56453129 -197.9699 0 2802700 -197.96991 -197.96991 0.13298012 0.058321109 0.054323007 0.28629625 -197.96991 0 2802800 -197.96991 -197.96991 0.12597302 0.037656894 0.049336397 0.29092578 -197.96991 0 2802900 -197.96991 -197.96991 0.027062472 0.029072193 0.033330855 0.018784369 -197.96991 0 2803000 -197.96991 -197.96991 0.074015167 0.14928047 0.15953587 -0.086770835 -197.96991 0 2803100 -197.96991 -197.96991 -0.080093316 0.027383032 -0.28040655 0.01274357 -197.96991 0 2803200 -197.96991 -197.96991 -0.00093434781 -0.0045254016 -0.0468476 0.048569958 -197.96991 0 2803300 -197.96991 -197.96991 0.0084825285 0.019327989 0.023257905 -0.017138309 -197.96991 0 2803400 -197.96991 -197.96991 0.0033599545 -0.0005188539 0.0099366885 0.00066202881 -197.96991 0 2803500 -197.96991 -197.96991 0.00095349831 -0.00065990478 0.00097854635 0.0025418534 -197.96991 0 2803600 -197.96991 -197.96991 3.5429344e-05 7.6203454e-05 -6.2540618e-06 3.6338641e-05 -197.96991 0 2803700 -197.96991 -197.96991 -5.767608e-05 -9.77063e-05 -1.9987819e-05 -5.5334122e-05 -197.96991 0 2803747 -197.96991 -197.96991 -3.7916249e-06 9.9714055e-06 -1.6314449e-05 -5.0318308e-06 -197.96991 0 Loop time of 25.535 on 1 procs for 1549 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.966679541 -197.969905845 -197.969905845 Force two-norm initial, final = 0.640728 1.27248e-07 Force max component initial, final = 0.597967 6.65133e-08 Final line search alpha, max atom move = 1 6.65133e-08 Iterations, force evaluations = 1549 3096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.769 | 22.769 | 22.769 | 0.0 | 89.17 Neigh | 1.2987 | 1.2987 | 1.2987 | 0.0 | 5.09 Comm | 0.52635 | 0.52635 | 0.52635 | 0.0 | 2.06 Output | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.00 Modify | 0.015925 | 0.015925 | 0.015925 | 0.0 | 0.06 Other | | 0.9247 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 314 Dangerous builds = 232 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2803747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2803747 -198.04541 -198.04541 -25.300405 34.626367 30.060854 -140.58844 -198.04541 0 2803800 -198.04812 -198.04812 -2.4153319 -2.3270581 -10.753306 5.8343682 -198.04812 0 2803900 -198.04844 -198.04844 -2.4708108 -3.2408899 -2.1717896 -1.9997528 -198.04844 0 2804000 -198.04848 -198.04848 1.5948291 -0.074684233 2.0227226 2.8364489 -198.04848 0 2804100 -198.0485 -198.0485 1.0404669 0.19224186 0.57672023 2.3524387 -198.0485 0 2804200 -198.0485 -198.0485 -0.25903606 -0.025990176 -0.079679303 -0.6714387 -198.0485 0 2804300 -198.0485 -198.0485 -0.20374363 -0.17208448 -0.21049659 -0.22864983 -198.0485 0 2804400 -198.0485 -198.0485 0.21960743 0.37454841 0.30745293 -0.023179039 -198.0485 0 2804500 -198.0485 -198.0485 -0.087498233 -0.028572573 -0.039616326 -0.1943058 -198.0485 0 2804600 -198.0485 -198.0485 -0.13269283 -0.06705648 -0.05184059 -0.27918143 -198.0485 0 2804700 -198.0485 -198.0485 -0.11641839 -0.055052828 -0.065304815 -0.22889753 -198.0485 0 2804800 -198.0485 -198.0485 0.023040699 0.017905005 0.018307683 0.032909408 -198.0485 0 2804900 -198.0485 -198.0485 0.028019319 0.020849611 0.020804664 0.042403682 -198.0485 0 2805000 -198.0485 -198.0485 -0.026399741 -0.078309048 -0.072797219 0.071907043 -198.0485 0 2805100 -198.0485 -198.0485 -0.017696505 -0.024352475 -0.02466657 -0.0040704706 -198.0485 0 2805200 -198.0485 -198.0485 0.0033945615 0.0025951719 0.0025658436 0.0050226691 -198.0485 0 2805300 -198.0485 -198.0485 0.00076668826 -0.0028510112 0.0064291566 -0.0012780807 -198.0485 0 2805400 -198.0485 -198.0485 -9.8085921e-05 -7.781573e-05 -6.4191743e-05 -0.00015225029 -198.0485 0 2805500 -198.0485 -198.0485 -4.9487217e-08 6.1113814e-08 -2.903942e-07 8.0818738e-08 -198.0485 0 2805600 -198.0485 -198.0485 -6.6120366e-09 -4.9370697e-08 4.958103e-08 -2.0046443e-08 -198.0485 0 2805681 -198.0485 -198.0485 9.012754e-10 3.4904577e-09 -4.0658533e-10 -3.8004614e-10 -198.0485 0 Loop time of 31.2335 on 1 procs for 1934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.045407381 -198.048498477 -198.048498477 Force two-norm initial, final = 0.612955 1.64042e-11 Force max component initial, final = 0.573176 1.42243e-11 Final line search alpha, max atom move = 1 1.42243e-11 Iterations, force evaluations = 1934 3868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.17 | 28.17 | 28.17 | 0.0 | 90.19 Neigh | 1.1503 | 1.1503 | 1.1503 | 0.0 | 3.68 Comm | 0.61758 | 0.61758 | 0.61758 | 0.0 | 1.98 Output | 0.00092411 | 0.00092411 | 0.00092411 | 0.0 | 0.00 Modify | 0.020928 | 0.020928 | 0.020928 | 0.0 | 0.07 Other | | 1.274 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 274 Dangerous builds = 195 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2805681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2805681 -198.11907 -198.11907 -23.419163 22.206202 36.870278 -129.33397 -198.11907 0 2805700 -198.12129 -198.12129 12.859886 -5.7679099 31.252348 13.095221 -198.12129 0 2805800 -198.12175 -198.12175 -1.2301093 -0.88235123 -1.5824215 -1.225555 -198.12175 0 2805900 -198.12178 -198.12178 -2.8634548 -3.1795598 -3.6790355 -1.731769 -198.12178 0 2806000 -198.12179 -198.12179 -0.17388389 0.029411056 0.44859763 -0.99966036 -198.12179 0 2806100 -198.12179 -198.12179 0.22814195 0.29554024 -0.14568097 0.53456657 -198.12179 0 2806200 -198.12179 -198.12179 -0.027182878 -0.048952907 0.02667553 -0.059271255 -198.12179 0 2806300 -198.12179 -198.12179 -0.16136033 -0.16824615 -0.17198442 -0.14385042 -198.12179 0 2806400 -198.12179 -198.12179 0.030258287 -0.0056988065 0.053795483 0.042678184 -198.12179 0 2806500 -198.12179 -198.12179 0.041695684 0.072243926 0.035300721 0.017542405 -198.12179 0 2806600 -198.12179 -198.12179 0.0049618796 0.0038762985 -0.002089326 0.013098666 -198.12179 0 2806700 -198.12179 -198.12179 0.0010243586 0.0020331081 0.0042674705 -0.0032275029 -198.12179 0 2806800 -198.12179 -198.12179 -0.0041007895 -0.0072209198 -0.0093869491 0.0043055006 -198.12179 0 2806900 -198.12179 -198.12179 -0.0017293758 -0.00044305032 -0.0026410705 -0.0021040066 -198.12179 0 2807000 -198.12179 -198.12179 -0.0014046263 -0.0048024052 0.0047389314 -0.0041504051 -198.12179 0 2807100 -198.12179 -198.12179 0.0016605759 0.010603573 0.0052925146 -0.010914359 -198.12179 0 2807200 -198.12179 -198.12179 -0.0017214337 -0.0001957983 -0.0014780578 -0.0034904448 -198.12179 0 2807300 -198.12179 -198.12179 -0.0022370323 -0.0024425767 -0.003191268 -0.0010772522 -198.12179 0 2807313 -198.12179 -198.12179 -0.0035948913 -0.0023209912 -0.0040099197 -0.0044537629 -198.12179 0 Loop time of 26.1822 on 1 procs for 1632 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.119072326 -198.121793056 -198.121793056 Force two-norm initial, final = 0.565088 2.84154e-05 Force max component initial, final = 0.527217 1.81607e-05 Final line search alpha, max atom move = 1 1.81607e-05 Iterations, force evaluations = 1632 3264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.856 | 23.856 | 23.856 | 0.0 | 91.12 Neigh | 0.89729 | 0.89729 | 0.89729 | 0.0 | 3.43 Comm | 0.37314 | 0.37314 | 0.37314 | 0.0 | 1.43 Output | 0.00082755 | 0.00082755 | 0.00082755 | 0.0 | 0.00 Modify | 0.012074 | 0.012074 | 0.012074 | 0.0 | 0.05 Other | | 1.042 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 214 Dangerous builds = 146 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2807313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2807313 -198.18377 -198.18377 -19.876458 7.1074262 42.806993 -109.54379 -198.18377 0 2807400 -198.18574 -198.18574 -0.85575916 -1.2182144 -0.85114004 -0.49792301 -198.18574 0 2807500 -198.18581 -198.18581 2.8866261 1.0665318 3.3603293 4.2330173 -198.18581 0 2807600 -198.18584 -198.18584 0.33629965 0.096621341 0.53113121 0.38114641 -198.18584 0 2807700 -198.18584 -198.18584 0.16248915 0.44791068 -0.1175312 0.15708797 -198.18584 0 2807800 -198.18584 -198.18584 0.28621708 0.1599064 0.20164748 0.49709737 -198.18584 0 2807900 -198.18584 -198.18584 -0.029636306 0.032067805 -0.025080817 -0.095895906 -198.18584 0 2808000 -198.18584 -198.18584 0.021653191 0.022885296 0.056821233 -0.014746955 -198.18584 0 2808100 -198.18584 -198.18584 -0.0052521177 -0.011505951 0.0047668921 -0.0090172941 -198.18584 0 2808200 -198.18584 -198.18584 0.0097830395 0.0035208451 0.010424222 0.015404051 -198.18584 0 2808300 -198.18584 -198.18584 -0.00041671198 0.0012802429 -0.0025091704 -2.1208532e-05 -198.18584 0 2808400 -198.18584 -198.18584 0.0069424671 0.0056886055 0.0079518684 0.0071869272 -198.18584 0 2808500 -198.18584 -198.18584 3.4613031e-08 -1.4131866e-06 1.6060652e-06 -8.9039575e-08 -198.18584 0 2808600 -198.18584 -198.18584 -3.6718311e-08 -4.3766583e-08 -1.6366541e-08 -5.0021809e-08 -198.18584 0 2808700 -198.18584 -198.18584 3.8896203e-09 8.7603506e-09 2.877588e-09 3.0922406e-11 -198.18584 0 2808764 -198.18584 -198.18584 -1.1352638e-09 -1.9643321e-09 -1.6130014e-09 1.71542e-10 -198.18584 0 Loop time of 23.7269 on 1 procs for 1451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.183769938 -198.185843156 -198.185843156 Force two-norm initial, final = 0.488551 1.06727e-11 Force max component initial, final = 0.446459 8.00369e-12 Final line search alpha, max atom move = 1 8.00369e-12 Iterations, force evaluations = 1451 2900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.291 | 21.291 | 21.291 | 0.0 | 89.73 Neigh | 1.1228 | 1.1228 | 1.1228 | 0.0 | 4.73 Comm | 0.42162 | 0.42162 | 0.42162 | 0.0 | 1.78 Output | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.00 Modify | 0.0035868 | 0.0035868 | 0.0035868 | 0.0 | 0.02 Other | | 0.8869 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 276 Dangerous builds = 209 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2808764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2808764 -198.23587 -198.23587 -13.510115 -8.0028176 50.261308 -82.788836 -198.23587 0 2808800 -198.23704 -198.23704 3.5200728 -1.426826 11.276712 0.71033234 -198.23704 0 2808900 -198.23717 -198.23717 -0.42023347 0.76649495 -0.55539578 -1.4717996 -198.23717 0 2809000 -198.23719 -198.23719 0.029093988 0.35979669 0.58155046 -0.85406518 -198.23719 0 2809100 -198.23719 -198.23719 -0.43187118 -0.18744973 -0.1809801 -0.92718371 -198.23719 0 2809200 -198.23719 -198.23719 -0.017328222 0.01915257 0.029213263 -0.1003505 -198.23719 0 2809300 -198.23719 -198.23719 -0.027548724 -0.0075446848 0.0036448135 -0.078746302 -198.23719 0 2809400 -198.23719 -198.23719 -0.033772541 -0.029133568 -0.037180941 -0.035003113 -198.23719 0 2809415 -198.23719 -198.23719 -0.0011298627 -0.0033617129 -0.0028239962 0.0027961211 -198.23719 0 Loop time of 10.7203 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 = -198.235868533 -198.237191598 -198.237191598 Force two-norm initial, final = 0.402506 3.66292e-05 Force max component initial, final = 0.33735 1.36969e-05 Final line search alpha, max atom move = 1 1.36969e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5208 | 9.5208 | 9.5208 | 0.0 | 88.81 Neigh | 0.56513 | 0.56513 | 0.56513 | 0.0 | 5.27 Comm | 0.13393 | 0.13393 | 0.13393 | 0.0 | 1.25 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0015166 | 0.0015166 | 0.0015166 | 0.0 | 0.01 Other | | 0.4987 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 144 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2809415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2809415 -198.27282 -198.27282 -9.4559152 -24.752841 55.492093 -59.106997 -198.27282 0 2809500 -198.27348 -198.27348 2.7416417 3.4535786 -1.9346529 6.7059994 -198.27348 0 2809600 -198.27352 -198.27352 -1.5276006 -0.75828214 -2.628056 -1.1964638 -198.27352 0 2809700 -198.27352 -198.27352 -0.53148315 -0.071199486 -1.2740784 -0.24917159 -198.27352 0 2809800 -198.27352 -198.27352 0.16060015 0.11825885 0.13467123 0.22887038 -198.27352 0 2809900 -198.27353 -198.27353 0.20964364 0.12038956 0.11006155 0.3984798 -198.27353 0 2810000 -198.27353 -198.27353 0.083999319 0.056781592 0.06538264 0.12983373 -198.27353 0 2810100 -198.27353 -198.27353 0.20638518 0.17515604 0.28756249 0.15643703 -198.27353 0 2810200 -198.27353 -198.27353 0.010946264 -0.014571534 -0.0015813124 0.048991637 -198.27353 0 2810300 -198.27353 -198.27353 -0.014260583 -0.021622605 -0.024295496 0.0031363508 -198.27353 0 2810400 -198.27353 -198.27353 0.012256691 0.014957122 0.011885712 0.0099272385 -198.27353 0 2810500 -198.27353 -198.27353 -0.0097248557 -0.0022096087 -0.018931249 -0.0080337096 -198.27353 0 2810521 -198.27353 -198.27353 -0.00049538837 0.00054647303 0.0048428256 -0.0068754637 -198.27353 0 Loop time of 17.9559 on 1 procs for 1106 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.27282071 -198.273525433 -198.273525433 Force two-norm initial, final = 0.349182 3.45083e-05 Force max component initial, final = 0.240818 2.80173e-05 Final line search alpha, max atom move = 1 2.80173e-05 Iterations, force evaluations = 1106 2210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.927 | 15.927 | 15.927 | 0.0 | 88.70 Neigh | 0.89498 | 0.89498 | 0.89498 | 0.0 | 4.98 Comm | 0.31715 | 0.31715 | 0.31715 | 0.0 | 1.77 Output | 0.0086858 | 0.0086858 | 0.0086858 | 0.0 | 0.05 Modify | 0.014767 | 0.014767 | 0.014767 | 0.0 | 0.08 Other | | 0.7935 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 204 Dangerous builds = 154 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2810521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2810521 -198.29386 -198.29386 -1.8994883 -37.448753 61.571448 -29.82116 -198.29386 0 2810600 -198.29414 -198.29414 -0.962367 -1.7731508 -1.7836705 0.66972031 -198.29414 0 2810700 -198.29415 -198.29415 -0.99655616 -0.94330182 -0.99715228 -1.0492144 -198.29415 0 2810800 -198.29415 -198.29415 0.45612346 0.42757983 0.80210311 0.13868746 -198.29415 0 2810900 -198.29415 -198.29415 -0.0873903 -0.075021615 -0.12974 -0.057409288 -198.29415 0 2811000 -198.29415 -198.29415 0.06339633 0.11718303 0.15739289 -0.08438693 -198.29415 0 2811100 -198.29415 -198.29415 0.086520034 0.17435544 0.12471957 -0.039514912 -198.29415 0 2811200 -198.29415 -198.29415 0.046707129 0.1194034 0.049951288 -0.029233298 -198.29415 0 2811300 -198.29415 -198.29415 -0.021217629 -0.0069028854 -0.02365278 -0.033097221 -198.29415 0 2811400 -198.29415 -198.29415 -0.00098102493 0.0011604393 0.00064635356 -0.0047498677 -198.29415 0 2811500 -198.29415 -198.29415 -0.0010065918 -0.0017768358 -0.00090517852 -0.00033776119 -198.29415 0 2811600 -198.29415 -198.29415 2.2325488e-06 -1.5400884e-05 -7.1194111e-05 9.3292641e-05 -198.29415 0 2811632 -198.29415 -198.29415 1.722052e-07 4.8157346e-06 -4.1559518e-06 -1.431672e-07 -198.29415 0 Loop time of 17.7186 on 1 procs for 1111 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 = -198.293863587 -198.294153334 -198.294153334 Force two-norm initial, final = 0.319101 1.237e-07 Force max component initial, final = 0.250838 2.67218e-08 Final line search alpha, max atom move = 0.5 1.33609e-08 Iterations, force evaluations = 1111 2221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.334 | 16.334 | 16.334 | 0.0 | 92.19 Neigh | 0.39701 | 0.39701 | 0.39701 | 0.0 | 2.24 Comm | 0.28378 | 0.28378 | 0.28378 | 0.0 | 1.60 Output | 0.00053906 | 0.00053906 | 0.00053906 | 0.0 | 0.00 Modify | 0.0025792 | 0.0025792 | 0.0025792 | 0.0 | 0.01 Other | | 0.7008 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2811632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2811632 -198.3001 -198.3001 -2.8792288 -56.633802 58.931486 -10.935371 -198.3001 0 2811700 -198.30021 -198.30021 -0.50346276 -0.52829608 -0.51603206 -0.46606013 -198.30021 0 2811800 -198.30021 -198.30021 -0.50981098 -0.91521189 -0.87540531 0.26118427 -198.30021 0 2811900 -198.30021 -198.30021 -0.23458696 -0.43036661 -0.41584971 0.14245543 -198.30021 0 2812000 -198.30021 -198.30021 -0.030810962 0.011951116 -0.053635096 -0.050748905 -198.30021 0 2812100 -198.30021 -198.30021 0.037154832 -0.029596344 0.037791544 0.1032693 -198.30021 0 2812200 -198.30021 -198.30021 0.003955876 -0.0068619663 0.021437499 -0.0027079041 -198.30021 0 2812300 -198.30021 -198.30021 -0.014333889 -0.0022792313 -0.0074091551 -0.033313279 -198.30021 0 2812400 -198.30021 -198.30021 0.00074124076 0.0014576554 0.00085928724 -9.322033e-05 -198.30021 0 2812500 -198.30021 -198.30021 -0.0033745983 -0.0014290151 -0.0039909932 -0.0047037865 -198.30021 0 2812600 -198.30021 -198.30021 0.00021144436 -0.00042768431 -0.00020740789 0.0012694253 -198.30021 0 2812669 -198.30021 -198.30021 -3.9488283e-05 1.9270255e-05 -5.5979119e-05 -8.1755985e-05 -198.30021 0 Loop time of 16.205 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.300100312 -198.300213152 -198.300213152 Force two-norm initial, final = 0.336052 5.64332e-07 Force max component initial, final = 0.240056 3.33038e-07 Final line search alpha, max atom move = 1 3.33038e-07 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.09 | 15.09 | 15.09 | 0.0 | 93.12 Neigh | 0.13103 | 0.13103 | 0.13103 | 0.0 | 0.81 Comm | 0.29055 | 0.29055 | 0.29055 | 0.0 | 1.79 Output | 0.016715 | 0.016715 | 0.016715 | 0.0 | 0.10 Modify | 0.014636 | 0.014636 | 0.014636 | 0.0 | 0.09 Other | | 0.6617 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2812669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2812669 -198.29426 -198.29426 2.2931175 -63.980303 60.540076 10.319579 -198.29426 0 2812700 -198.29438 -198.29438 0.28666796 0.26348181 0.33132402 0.26519805 -198.29438 0 2812800 -198.29438 -198.29438 0.39545653 0.098360558 0.13224364 0.9557654 -198.29438 0 2812900 -198.29438 -198.29438 0.239342 0.08829381 0.11263784 0.51709436 -198.29438 0 2813000 -198.29438 -198.29438 0.2222432 0.12966215 0.13637922 0.40068824 -198.29438 0 2813100 -198.29438 -198.29438 -0.0045691575 0.12530114 -0.13448996 -0.0045186549 -198.29438 0 2813200 -198.29438 -198.29438 -0.0078564323 0.0019520512 -0.063261844 0.037740496 -198.29438 0 2813300 -198.29438 -198.29438 0.0039001237 -0.0037770905 0.0071055374 0.0083719242 -198.29438 0 2813400 -198.29438 -198.29438 -0.00079927734 -0.0091665122 0.0015456238 0.0052230564 -198.29438 0 2813432 -198.29438 -198.29438 0.00069045206 -0.0044118392 -0.0029357432 0.0094189385 -198.29438 0 Loop time of 11.888 on 1 procs for 763 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.294257395 -198.294379388 -198.294379388 Force two-norm initial, final = 0.361374 5.21108e-05 Force max component initial, final = 0.260613 3.83657e-05 Final line search alpha, max atom move = 1 3.83657e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.07 | 11.07 | 11.07 | 0.0 | 93.12 Neigh | 0.097575 | 0.097575 | 0.097575 | 0.0 | 0.82 Comm | 0.15439 | 0.15439 | 0.15439 | 0.0 | 1.30 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0018055 | 0.0018055 | 0.0018055 | 0.0 | 0.02 Other | | 0.5634 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 20 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 : 2813432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2813432 -198.27956 -198.27956 0.52134933 -72.72325 53.042513 21.244785 -198.27956 0 2813500 -198.27976 -198.27976 0.21832309 -0.11727938 0.35590583 0.41634284 -198.27976 0 2813600 -198.27977 -198.27977 0.13966621 0.10326138 0.090041347 0.2256959 -198.27977 0 2813700 -198.27977 -198.27977 -0.016830306 -0.072531891 0.035315963 -0.01327499 -198.27977 0 2813800 -198.27977 -198.27977 -0.011467375 -0.013046826 -0.019806232 -0.0015490669 -198.27977 0 2813900 -198.27977 -198.27977 0.00056169739 -0.00042143531 7.7613515e-05 0.002028914 -198.27977 0 2814000 -198.27977 -198.27977 -9.4859228e-05 -8.4871008e-05 -0.00010253381 -9.717287e-05 -198.27977 0 2814100 -198.27977 -198.27977 2.901338e-07 5.9193497e-07 4.1285738e-07 -1.3439096e-07 -198.27977 0 2814200 -198.27977 -198.27977 1.1417454e-09 -6.5186811e-10 2.0807761e-09 1.9963282e-09 -198.27977 0 2814300 -198.27977 -198.27977 2.3541452e-09 1.0338499e-09 2.3707808e-09 3.6578047e-09 -198.27977 0 2814400 -198.27977 -198.27977 2.3500265e-09 3.0469964e-09 -9.4425583e-10 4.947339e-09 -198.27977 0 2814454 -198.27977 -198.27977 1.5147379e-10 -1.5022108e-10 3.63379e-10 2.4126345e-10 -198.27977 0 Loop time of 16.0756 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.279561312 -198.279766555 -198.279766555 Force two-norm initial, final = 0.377337 2.32046e-12 Force max component initial, final = 0.296232 1.47968e-12 Final line search alpha, max atom move = 1 1.47968e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.013 | 15.013 | 15.013 | 0.0 | 93.39 Neigh | 0.19859 | 0.19859 | 0.19859 | 0.0 | 1.24 Comm | 0.19407 | 0.19407 | 0.19407 | 0.0 | 1.21 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.0023794 | 0.0023794 | 0.0023794 | 0.0 | 0.01 Other | | 0.6666 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 2814454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2814454 -198.25954 -198.25954 4.6240675 -67.603953 49.868975 31.607181 -198.25954 0 2814500 -198.25981 -198.25981 0.68971808 -0.85461058 0.16088579 2.762879 -198.25981 0 2814600 -198.25982 -198.25982 0.89572225 -0.30071469 0.80076746 2.187114 -198.25982 0 2814700 -198.25982 -198.25982 0.12442312 0.14643138 0.096302019 0.13053595 -198.25982 0 2814800 -198.25982 -198.25982 0.022108119 0.018938575 0.038975205 0.0084105761 -198.25982 0 2814900 -198.25982 -198.25982 0.0013831996 0.01517698 -0.025161288 0.014133907 -198.25982 0 2815000 -198.25982 -198.25982 0.0033748026 0.0062274913 -0.0013931052 0.0052900216 -198.25982 0 2815019 -198.25982 -198.25982 -0.00084777572 -0.007709704 0.0030477008 0.0021186761 -198.25982 0 Loop time of 9.14382 on 1 procs for 565 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.259542275 -198.259823068 -198.259823068 Force two-norm initial, final = 0.366764 4.03056e-05 Force max component initial, final = 0.27538 3.14186e-05 Final line search alpha, max atom move = 1 3.14186e-05 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3491 | 8.3491 | 8.3491 | 0.0 | 91.31 Neigh | 0.27922 | 0.27922 | 0.27922 | 0.0 | 3.05 Comm | 0.16163 | 0.16163 | 0.16163 | 0.0 | 1.77 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0094666 | 0.0094666 | 0.0094666 | 0.0 | 0.10 Other | | 0.3441 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 2815019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2815019 -198.23782 -198.23782 7.046343 -59.18075 43.867843 36.451936 -198.23782 0 2815100 -198.23811 -198.23811 0.38694243 1.6330439 -0.60386616 0.13164954 -198.23811 0 2815200 -198.23812 -198.23812 -0.45456437 -0.87626437 -0.18276989 -0.30465884 -198.23812 0 2815300 -198.23812 -198.23812 -0.097629623 -0.52751416 -0.31739622 0.55202151 -198.23812 0 2815400 -198.23812 -198.23812 0.00085011312 -0.015511265 -0.038892016 0.056953621 -198.23812 0 2815500 -198.23812 -198.23812 0.0026933993 0.0029444669 0.0025645416 0.0025711895 -198.23812 0 2815600 -198.23812 -198.23812 -0.00054231944 -0.00045563101 -0.0031507396 0.0019794123 -198.23812 0 2815700 -198.23812 -198.23812 -1.1298593e-05 -2.1458146e-08 -4.727354e-06 -2.9146968e-05 -198.23812 0 2815800 -198.23812 -198.23812 -4.4305108e-07 1.4880878e-05 -3.2537769e-06 -1.2956255e-05 -198.23812 0 2815900 -198.23812 -198.23812 -5.5438796e-07 -1.2143378e-05 -6.3635447e-07 1.1116569e-05 -198.23812 0 2816000 -198.23812 -198.23812 -6.4492104e-07 5.4267229e-06 2.545901e-06 -9.9073871e-06 -198.23812 0 2816100 -198.23812 -198.23812 -1.4605687e-08 -5.4457255e-07 -7.0418179e-07 1.2049373e-06 -198.23812 0 2816145 -198.23812 -198.23812 -2.1339522e-08 -2.275095e-08 -2.5005865e-08 -1.626175e-08 -198.23812 0 Loop time of 17.8899 on 1 procs for 1126 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.237819108 -198.23811988 -198.23811988 Force two-norm initial, final = 0.336305 1.2569e-09 Force max component initial, final = 0.241077 2.44897e-10 Final line search alpha, max atom move = 0.5 1.22449e-10 Iterations, force evaluations = 1126 2251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.512 | 16.512 | 16.512 | 0.0 | 92.30 Neigh | 0.33446 | 0.33446 | 0.33446 | 0.0 | 1.87 Comm | 0.26311 | 0.26311 | 0.26311 | 0.0 | 1.47 Output | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.00 Modify | 0.0474 | 0.0474 | 0.0474 | 0.0 | 0.26 Other | | 0.7323 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 94 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 : 2816145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2816145 -198.24174 -198.24174 -1.9328279 0.19459922 2.105455 -8.098538 -198.24174 0 2816200 -198.24175 -198.24175 -0.21440843 -0.48803896 -0.23663165 0.081445331 -198.24175 0 2816300 -198.24175 -198.24175 0.13699559 0.11802681 0.12286457 0.17009541 -198.24175 0 2816400 -198.24175 -198.24175 0.075381329 0.064454973 0.041167552 0.12052146 -198.24175 0 2816500 -198.24175 -198.24175 0.012891176 0.012683684 0.013535581 0.012454263 -198.24175 0 2816600 -198.24175 -198.24175 -0.00013225637 0.0001349956 -0.00057872915 4.6964451e-05 -198.24175 0 2816700 -198.24175 -198.24175 0.0015055159 0.00038997853 0.0019193212 0.0022072479 -198.24175 0 2816800 -198.24175 -198.24175 -1.1859796e-06 3.277839e-06 7.5085992e-06 -1.4344377e-05 -198.24175 0 2816900 -198.24175 -198.24175 -2.7177732e-07 -1.0964327e-07 -4.5816237e-07 -2.4752631e-07 -198.24175 0 2816907 -198.24175 -198.24175 -2.6574596e-07 2.4338269e-07 -8.174661e-07 -2.2315446e-07 -198.24175 0 Loop time of 11.9046 on 1 procs for 762 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.241744904 -198.241753499 -198.241753499 Force two-norm initial, final = 0.0345168 5.75297e-09 Force max component initial, final = 0.032992 3.33009e-09 Final line search alpha, max atom move = 0.5 1.66504e-09 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.116 | 11.116 | 11.116 | 0.0 | 93.37 Neigh | 0.07725 | 0.07725 | 0.07725 | 0.0 | 0.65 Comm | 0.16252 | 0.16252 | 0.16252 | 0.0 | 1.37 Output | 0.016634 | 0.016634 | 0.016634 | 0.0 | 0.14 Modify | 0.0017822 | 0.0017822 | 0.0017822 | 0.0 | 0.01 Other | | 0.5308 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 2816907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2816907 -198.22139 -198.22139 7.5584665 -49.607629 36.035205 36.247824 -198.22139 0 2817000 -198.22163 -198.22163 0.79473507 0.2606282 -0.57685416 2.7004312 -198.22163 0 2817100 -198.22164 -198.22164 -0.15389026 0.0040473806 0.023999744 -0.48971789 -198.22164 0 2817200 -198.22164 -198.22164 0.026303124 -0.0013947736 0.0099784 0.070325746 -198.22164 0 2817300 -198.22164 -198.22164 0.013638917 0.037136024 0.015138381 -0.011357654 -198.22164 0 2817400 -198.22164 -198.22164 0.0059613872 0.010714102 -0.02140255 0.02857261 -198.22164 0 2817500 -198.22164 -198.22164 -0.0042373275 -0.013761177 -0.0036390431 0.0046882375 -198.22164 0 2817600 -198.22164 -198.22164 -0.001191062 -0.00047769311 -0.0018617398 -0.001233753 -198.22164 0 2817678 -198.22164 -198.22164 -9.2609562e-07 -4.1425416e-06 -3.2853402e-06 4.649595e-06 -198.22164 0 Loop time of 12.2289 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.221385546 -198.221639562 -198.221639562 Force two-norm initial, final = 0.291653 5.512e-07 Force max component initial, final = 0.202089 1.20185e-07 Final line search alpha, max atom move = 0.5 6.00927e-08 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.208 | 11.208 | 11.208 | 0.0 | 91.65 Neigh | 0.33614 | 0.33614 | 0.33614 | 0.0 | 2.75 Comm | 0.2066 | 0.2066 | 0.2066 | 0.0 | 1.69 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0016656 | 0.0016656 | 0.0016656 | 0.0 | 0.01 Other | | 0.4765 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 2817678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2817678 -198.20513 -198.20513 5.3251755 -39.437344 26.384472 29.028398 -198.20513 0 2817700 -198.20527 -198.20527 -0.1256519 0.79485629 0.48257045 -1.6543824 -198.20527 0 2817800 -198.20529 -198.20529 -0.027131104 0.86520327 -0.12434808 -0.8222485 -198.20529 0 2817900 -198.20529 -198.20529 0.012957807 -0.086880869 0.12236654 0.00338775 -198.20529 0 2818000 -198.20529 -198.20529 -0.00065861797 -0.0089485746 0.039810249 -0.032837528 -198.20529 0 2818100 -198.20529 -198.20529 0.018428771 0.0060958995 0.04113797 0.0080524431 -198.20529 0 2818200 -198.20529 -198.20529 -0.0012705631 -0.0040437539 0.01163035 -0.011398286 -198.20529 0 2818229 -198.20529 -198.20529 -0.00054457797 0.0039507159 0.00012671711 -0.0057111669 -198.20529 0 Loop time of 8.73361 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 = -198.20513184 -198.205293709 -198.205293709 Force two-norm initial, final = 0.227866 4.08978e-05 Force max component initial, final = 0.160668 2.32657e-05 Final line search alpha, max atom move = 1 2.32657e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.014 | 8.014 | 8.014 | 0.0 | 91.76 Neigh | 0.26173 | 0.26173 | 0.26173 | 0.0 | 3.00 Comm | 0.13664 | 0.13664 | 0.13664 | 0.0 | 1.56 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.001188 | 0.001188 | 0.001188 | 0.0 | 0.01 Other | | 0.3197 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 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 : 2818229 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2818229 -198.19437 -198.19437 3.5576898 -25.010731 16.383347 19.300453 -198.19437 0 2818300 -198.19443 -198.19443 -0.062218975 -0.61057638 -0.026321664 0.45024112 -198.19443 0 2818400 -198.19444 -198.19444 -0.039352864 -0.01786705 -0.015489531 -0.08470201 -198.19444 0 2818500 -198.19444 -198.19444 0.0026751823 -0.0054723556 -0.0029643053 0.016462208 -198.19444 0 2818501 -198.19444 -198.19444 -0.00063040203 0.0044467657 0.0029267502 -0.009264722 -198.19444 0 Loop time of 4.42021 on 1 procs for 272 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.194366242 -198.194437163 -198.194437163 Force two-norm initial, final = 0.145861 7.08513e-05 Force max component initial, final = 0.101898 3.77446e-05 Final line search alpha, max atom move = 1 3.77446e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8978 | 3.8978 | 3.8978 | 0.0 | 88.18 Neigh | 0.21848 | 0.21848 | 0.21848 | 0.0 | 4.94 Comm | 0.10712 | 0.10712 | 0.10712 | 0.0 | 2.42 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.01 Other | | 0.1962 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 50 Dangerous builds = 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 : 2818501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2818501 -198.19018 -198.19018 1.4025848 -9.5102171 6.0713923 7.6465792 -198.19018 0 2818600 -198.19019 -198.19019 0.061810911 -0.19760735 -0.17209825 0.55513833 -198.19019 0 2818700 -198.19019 -198.19019 0.025333516 -0.0094878052 -0.074393751 0.1598821 -198.19019 0 2818800 -198.19019 -198.19019 0.096868053 0.074801709 0.080096877 0.13570557 -198.19019 0 2818900 -198.19019 -198.19019 -0.0012113236 -0.0087368143 -0.0045875273 0.0096903707 -198.19019 0 2819000 -198.19019 -198.19019 0.0010112688 -0.0020438261 0.0034562541 0.0016213785 -198.19019 0 2819100 -198.19019 -198.19019 -1.0230962e-06 -4.3526282e-06 -7.0381475e-07 1.9871543e-06 -198.19019 0 2819200 -198.19019 -198.19019 -6.5070116e-09 -1.9232435e-09 -6.195876e-09 -1.1401915e-08 -198.19019 0 2819250 -198.19019 -198.19019 3.3553147e-09 -1.220146e-09 9.2424041e-09 2.0436859e-09 -198.19019 0 Loop time of 11.5713 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190176324 -198.190188995 -198.190188995 Force two-norm initial, final = 0.0559435 7.32745e-11 Force max component initial, final = 0.0387476 3.76557e-11 Final line search alpha, max atom move = 1 3.76557e-11 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.821 | 10.821 | 10.821 | 0.0 | 93.51 Neigh | 0.046994 | 0.046994 | 0.046994 | 0.0 | 0.41 Comm | 0.22087 | 0.22087 | 0.22087 | 0.0 | 1.91 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0016041 | 0.0016041 | 0.0016041 | 0.0 | 0.01 Other | | 0.481 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2819250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2819250 -198.19315 -198.19315 -0.53999714 7.1021518 -4.3196333 -4.4025099 -198.19315 0 2819300 -198.19316 -198.19316 0.10047629 0.16770635 0.13714836 -0.0034258451 -198.19316 0 2819400 -198.19316 -198.19316 0.050247718 0.022481352 -0.012074286 0.14033609 -198.19316 0 2819500 -198.19316 -198.19316 0.044967478 0.026293564 0.014151976 0.094456893 -198.19316 0 2819600 -198.19316 -198.19316 0.043661544 0.047780566 0.028129177 0.05507489 -198.19316 0 2819700 -198.19316 -198.19316 -0.0062924073 -0.012447637 0.0054416878 -0.011871273 -198.19316 0 2819800 -198.19316 -198.19316 -0.0067990135 -0.016495173 0.019086236 -0.022988103 -198.19316 0 2819900 -198.19316 -198.19316 -0.00035140726 -0.0031344132 0.0051084164 -0.003028225 -198.19316 0 2820000 -198.19316 -198.19316 -3.9928905e-06 7.8963485e-05 -9.8295418e-05 7.3532613e-06 -198.19316 0 2820049 -198.19316 -198.19316 4.1461539e-08 1.4367638e-07 1.8595499e-07 -2.0524675e-07 -198.19316 0 Loop time of 12.2875 on 1 procs for 799 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.193151524 -198.193157406 -198.193157406 Force two-norm initial, final = 0.0386163 1.33086e-08 Force max component initial, final = 0.0289368 3.52479e-09 Final line search alpha, max atom move = 1 3.52479e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.514 | 11.514 | 11.514 | 0.0 | 93.70 Neigh | 0.029434 | 0.029434 | 0.029434 | 0.0 | 0.24 Comm | 0.22111 | 0.22111 | 0.22111 | 0.0 | 1.80 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0016949 | 0.0016949 | 0.0016949 | 0.0 | 0.01 Other | | 0.5211 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 2820049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2820049 -198.20296 -198.20296 -3.8445942 20.474679 -15.114285 -16.894176 -198.20296 0 2820100 -198.20301 -198.20301 -0.61722357 0.24518119 -1.7926861 -0.30416584 -198.20301 0 2820200 -198.20301 -198.20301 -0.046141908 0.13061804 0.2324989 -0.50154265 -198.20301 0 2820300 -198.20301 -198.20301 0.0055875326 -0.076148346 0.010222246 0.082688699 -198.20301 0 2820400 -198.20301 -198.20301 0.0070216901 0.012617591 0.012650411 -0.0042029314 -198.20301 0 2820500 -198.20301 -198.20301 -0.0073648355 -0.0089712875 -0.012564283 -0.00055893569 -198.20301 0 2820600 -198.20301 -198.20301 -0.022993646 -0.023043329 -0.016505441 -0.029432168 -198.20301 0 2820700 -198.20301 -198.20301 -0.012258363 -0.0075101588 -0.013096512 -0.016168418 -198.20301 0 2820800 -198.20301 -198.20301 -0.0014034291 -0.0061435029 -0.0087624871 0.010695703 -198.20301 0 2820900 -198.20301 -198.20301 1.9066494e-06 8.4716418e-05 8.3538718e-05 -0.00016253519 -198.20301 0 2821000 -198.20301 -198.20301 4.9024226e-06 5.4359313e-06 6.7409955e-06 2.530341e-06 -198.20301 0 2821100 -198.20301 -198.20301 1.6719881e-08 -3.7426562e-08 1.0730502e-07 -1.9718812e-08 -198.20301 0 2821200 -198.20301 -198.20301 9.3327115e-10 -1.8732496e-09 1.3604578e-09 3.3126053e-09 -198.20301 0 2821221 -198.20301 -198.20301 -2.2391377e-10 -3.93631e-11 -7.2455077e-10 9.2172555e-11 -198.20301 0 Loop time of 18.3139 on 1 procs for 1172 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.20295908 -198.203013993 -198.203013993 Force two-norm initial, final = 0.125228 4.30769e-12 Force max component initial, final = 0.0834209 2.95221e-12 Final line search alpha, max atom move = 1 2.95221e-12 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.902 | 16.902 | 16.902 | 0.0 | 92.29 Neigh | 0.31512 | 0.31512 | 0.31512 | 0.0 | 1.72 Comm | 0.34064 | 0.34064 | 0.34064 | 0.0 | 1.86 Output | 0.0087271 | 0.0087271 | 0.0087271 | 0.0 | 0.05 Modify | 0.002449 | 0.002449 | 0.002449 | 0.0 | 0.01 Other | | 0.7454 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 2821221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2821221 -198.21862 -198.21862 -6.263948 33.555989 -25.030481 -27.317351 -198.21862 0 2821300 -198.21876 -198.21876 0.36732157 0.39182096 0.45117283 0.25897092 -198.21876 0 2821400 -198.21876 -198.21876 -0.41412301 -0.44828572 -0.022302619 -0.7717807 -198.21876 0 2821500 -198.21876 -198.21876 -0.059158409 -0.035683597 -0.048663658 -0.093127972 -198.21876 0 2821600 -198.21876 -198.21876 -0.00033382679 0.011301582 -0.019592999 0.0072899363 -198.21876 0 2821700 -198.21876 -198.21876 0.00064933328 -0.0050429042 0.0049815669 0.0020093371 -198.21876 0 2821746 -198.21876 -198.21876 0.002495649 -0.0010490704 0.0060741783 0.002461839 -198.21876 0 Loop time of 8.34359 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 = -198.218624396 -198.218764406 -198.218764406 Force two-norm initial, final = 0.204846 2.8974e-05 Force max component initial, final = 0.136714 2.47495e-05 Final line search alpha, max atom move = 1 2.47495e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7495 | 7.7495 | 7.7495 | 0.0 | 92.88 Neigh | 0.15797 | 0.15797 | 0.15797 | 0.0 | 1.89 Comm | 0.14604 | 0.14604 | 0.14604 | 0.0 | 1.75 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.00 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.01 Other | | 0.2888 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 2821746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2821746 -198.23851 -198.23851 -8.0954255 46.32799 -34.613031 -36.001235 -198.23851 0 2821800 -198.23872 -198.23872 -0.19093423 1.1233583 1.0946322 -2.7907932 -198.23872 0 2821900 -198.23874 -198.23874 0.6480547 1.9572856 0.6769404 -0.69006193 -198.23874 0 2822000 -198.23875 -198.23875 -0.18920318 -0.67062522 -0.33182616 0.43484184 -198.23875 0 2822100 -198.23875 -198.23875 0.0013111093 -0.011993791 0.0089642316 0.0069628873 -198.23875 0 2822200 -198.23875 -198.23875 0.0030679773 0.0033321982 0.0031021571 0.0027695765 -198.23875 0 2822300 -198.23875 -198.23875 -0.00096775852 -0.002031409 -0.00044584079 -0.00042602579 -198.23875 0 2822400 -198.23875 -198.23875 -0.00011837306 -0.0011905791 -0.0022222293 0.0030576892 -198.23875 0 2822500 -198.23875 -198.23875 1.4314546e-06 -2.1950026e-06 4.9517997e-06 1.5375667e-06 -198.23875 0 2822600 -198.23875 -198.23875 -9.9526118e-10 3.4480035e-09 -1.6742071e-09 -4.7595799e-09 -198.23875 0 2822649 -198.23875 -198.23875 -7.313321e-10 -3.0538179e-09 -1.9637869e-09 2.8236085e-09 -198.23875 0 Loop time of 14.7037 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.238507637 -198.238746612 -198.238746612 Force two-norm initial, final = 0.278927 3.22383e-11 Force max component initial, final = 0.18874 1.2437e-11 Final line search alpha, max atom move = 1 1.2437e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.15 | 13.15 | 13.15 | 0.0 | 89.43 Neigh | 0.7178 | 0.7178 | 0.7178 | 0.0 | 4.88 Comm | 0.20895 | 0.20895 | 0.20895 | 0.0 | 1.42 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0019207 | 0.0019207 | 0.0019207 | 0.0 | 0.01 Other | | 0.6245 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 176 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2822649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2822649 -198.26037 -198.26037 -5.1390138 58.480089 -41.844174 -32.052957 -198.26037 0 2822700 -198.26063 -198.26063 -0.1791893 -0.02937091 -2.7037966 2.1955996 -198.26063 0 2822800 -198.26065 -198.26065 -0.54943905 -1.1784522 -0.084068356 -0.38579664 -198.26065 0 2822900 -198.26065 -198.26065 -0.10708101 -0.058440631 -0.062904186 -0.1998982 -198.26065 0 2823000 -198.26065 -198.26065 -0.026613933 -0.052485099 -0.0060021026 -0.021354597 -198.26065 0 2823100 -198.26065 -198.26065 0.11211613 0.16796823 0.10559791 0.062782262 -198.26065 0 2823200 -198.26065 -198.26065 -0.0031353764 -0.0039913769 0.0029463446 -0.0083610967 -198.26065 0 2823300 -198.26065 -198.26065 -0.0013633241 0.0021400135 -0.010263039 0.0040330529 -198.26065 0 2823400 -198.26065 -198.26065 0.0038875266 0.0071604517 -0.0060003709 0.010502499 -198.26065 0 2823500 -198.26065 -198.26065 -9.2682549e-05 -0.00015753702 2.1004481e-05 -0.00014151511 -198.26065 0 2823600 -198.26065 -198.26065 2.1252552e-05 2.5834994e-05 1.7287754e-05 2.0634907e-05 -198.26065 0 2823700 -198.26065 -198.26065 -1.6122633e-07 -1.7787347e-08 -8.679741e-07 4.0208246e-07 -198.26065 0 2823717 -198.26065 -198.26065 3.8930407e-08 8.2652589e-08 6.8483747e-08 -3.4345117e-08 -198.26065 0 Loop time of 16.8814 on 1 procs for 1068 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.260372462 -198.260648354 -198.260648354 Force two-norm initial, final = 0.322131 2.40768e-09 Force max component initial, final = 0.238231 6.54453e-10 Final line search alpha, max atom move = 0.5 3.27227e-10 Iterations, force evaluations = 1068 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.506 | 15.506 | 15.506 | 0.0 | 91.85 Neigh | 0.4347 | 0.4347 | 0.4347 | 0.0 | 2.58 Comm | 0.26591 | 0.26591 | 0.26591 | 0.0 | 1.58 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.00 Modify | 0.0022771 | 0.0022771 | 0.0022771 | 0.0 | 0.01 Other | | 0.6723 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 2823717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2823717 -198.28121 -198.28121 -6.2823005 63.514138 -49.947791 -32.413248 -198.28121 0 2823800 -198.28149 -198.28149 -0.61760379 -3.2839649 1.7786131 -0.34745964 -198.28149 0 2823900 -198.2815 -198.2815 -0.1549211 -0.17840943 0.67256752 -0.9589214 -198.2815 0 2824000 -198.2815 -198.2815 0.069027492 0.11290739 0.023456918 0.070718162 -198.2815 0 2824100 -198.2815 -198.2815 0.0062628927 -0.0012881456 0.00045671439 0.019620109 -198.2815 0 2824200 -198.2815 -198.2815 0.026683804 -0.012735904 -0.0050336141 0.097820929 -198.2815 0 2824300 -198.2815 -198.2815 0.027290916 0.030743254 0.028376907 0.022752587 -198.2815 0 2824400 -198.2815 -198.2815 0.0099413536 0.012498082 0.022226286 -0.0049003074 -198.2815 0 2824500 -198.2815 -198.2815 0.0091463961 0.0086321789 0.011567883 0.0072391263 -198.2815 0 2824600 -198.2815 -198.2815 0.0091304377 0.010724038 0.0034948883 0.013172386 -198.2815 0 2824700 -198.2815 -198.2815 0.0040771597 -0.0050208691 0.0031799597 0.014072388 -198.2815 0 2824800 -198.2815 -198.2815 -3.5372628e-05 0.0014955397 -0.0050748934 0.0034732358 -198.2815 0 2824900 -198.2815 -198.2815 2.2978212e-06 4.7543048e-07 9.3005455e-07 5.4879786e-06 -198.2815 0 2824960 -198.2815 -198.2815 -7.3640994e-07 -6.291509e-06 -4.5601055e-06 8.6423847e-06 -198.2815 0 Loop time of 19.6275 on 1 procs for 1243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.28121269 -198.281498847 -198.281498847 Force two-norm initial, final = 0.35581 4.73961e-08 Force max component initial, final = 0.258722 3.52071e-08 Final line search alpha, max atom move = 1 3.52071e-08 Iterations, force evaluations = 1243 2486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.179 | 18.179 | 18.179 | 0.0 | 92.62 Neigh | 0.44237 | 0.44237 | 0.44237 | 0.0 | 2.25 Comm | 0.21002 | 0.21002 | 0.21002 | 0.0 | 1.07 Output | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.00 Modify | 0.010805 | 0.010805 | 0.010805 | 0.0 | 0.06 Other | | 0.7842 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 2824960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2824960 -198.29749 -198.29749 -5.2293512 67.147547 -55.351549 -27.484051 -198.29749 0 2825000 -198.2977 -198.2977 -3.2450736 -2.6233757 -5.5664086 -1.5454365 -198.2977 0 2825100 -198.29771 -198.29771 -0.24753366 -0.43755101 -1.3230093 1.0179593 -198.29771 0 2825200 -198.29772 -198.29772 0.020376882 -0.10295429 0.017870179 0.14621475 -198.29772 0 2825300 -198.29772 -198.29772 0.091338145 0.056697859 0.13528675 0.082029827 -198.29772 0 2825400 -198.29772 -198.29772 0.0028986776 0.0017925202 0.0023274958 0.0045760167 -198.29772 0 2825500 -198.29772 -198.29772 -0.00025250437 -0.00028339258 0.00019955305 -0.00067367357 -198.29772 0 2825568 -198.29772 -198.29772 6.7140415e-05 0.00013124646 8.8479564e-05 -1.8304775e-05 -198.29772 0 Loop time of 9.75296 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.297489041 -198.297715606 -198.297715606 Force two-norm initial, final = 0.372407 8.87563e-07 Force max component initial, final = 0.273508 5.34352e-07 Final line search alpha, max atom move = 1 5.34352e-07 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6914 | 8.6914 | 8.6914 | 0.0 | 89.12 Neigh | 0.45119 | 0.45119 | 0.45119 | 0.0 | 4.63 Comm | 0.17794 | 0.17794 | 0.17794 | 0.0 | 1.82 Output | 0.00030231 | 0.00030231 | 0.00030231 | 0.0 | 0.00 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.01 Other | | 0.4308 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 2825568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2825568 -198.30544 -198.30544 0.56923897 67.618711 -57.793242 -8.1177525 -198.30544 0 2825600 -198.30557 -198.30557 0.5912334 1.3233723 1.8689656 -1.4186377 -198.30557 0 2825700 -198.30557 -198.30557 -0.27957307 -0.056941425 -0.1313131 -0.65046467 -198.30557 0 2825800 -198.30557 -198.30557 -0.23497426 -0.14362358 -0.1302545 -0.4310447 -198.30557 0 2825900 -198.30557 -198.30557 -0.16604649 -0.10102827 -0.11959332 -0.27751787 -198.30557 0 2826000 -198.30557 -198.30557 0.010485724 0.011507521 0.024052576 -0.004102924 -198.30557 0 2826100 -198.30557 -198.30557 -0.042236913 -0.040499315 -0.056041791 -0.030169631 -198.30557 0 2826200 -198.30557 -198.30557 -0.00067616436 -0.00068602263 -0.00036023897 -0.00098223146 -198.30557 0 2826279 -198.30557 -198.30557 -1.555235e-06 6.6054517e-06 -4.755918e-06 -6.5152387e-06 -198.30557 0 Loop time of 11.0191 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.305438008 -198.30556676 -198.30556676 Force two-norm initial, final = 0.363985 1.41526e-06 Force max component initial, final = 0.275415 2.90057e-07 Final line search alpha, max atom move = 0.5 1.45028e-07 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.358 | 10.358 | 10.358 | 0.0 | 94.00 Neigh | 0.074141 | 0.074141 | 0.074141 | 0.0 | 0.67 Comm | 0.14972 | 0.14972 | 0.14972 | 0.0 | 1.36 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0015388 | 0.0015388 | 0.0015388 | 0.0 | 0.01 Other | | 0.4359 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2826279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2826279 -198.30163 -198.30163 -1.2644145 55.954784 -61.277213 1.5291851 -198.30163 0 2826300 -198.30173 -198.30173 0.17475964 0.26971891 0.060790883 0.19376911 -198.30173 0 2826400 -198.30173 -198.30173 -0.10062386 -0.19294051 -0.2092581 0.10032704 -198.30173 0 2826500 -198.30173 -198.30173 -0.08002552 -0.15147412 -0.13591946 0.047317013 -198.30173 0 2826600 -198.30173 -198.30173 0.013590401 0.033303355 0.0058372444 0.0016306029 -198.30173 0 2826700 -198.30173 -198.30173 -0.0039928166 -0.0025936459 -0.010281798 0.00089699456 -198.30173 0 2826800 -198.30173 -198.30173 -0.024144262 -0.019156387 -0.01422843 -0.039047971 -198.30173 0 2826856 -198.30173 -198.30173 -0.0040122001 -0.0032463831 -0.00091352219 -0.007876695 -198.30173 0 Loop time of 8.91352 on 1 procs for 577 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.301632576 -198.301731325 -198.301731325 Force two-norm initial, final = 0.338125 4.34328e-05 Force max component initial, final = 0.249587 3.20817e-05 Final line search alpha, max atom move = 1 3.20817e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3546 | 8.3546 | 8.3546 | 0.0 | 93.73 Neigh | 0.01673 | 0.01673 | 0.01673 | 0.0 | 0.19 Comm | 0.14625 | 0.14625 | 0.14625 | 0.0 | 1.64 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.00 Modify | 0.009347 | 0.009347 | 0.009347 | 0.0 | 0.10 Other | | 0.3864 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 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 : 2826856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2826856 -198.28318 -198.28318 5.5284651 45.330421 -60.570374 31.825348 -198.28318 0 2826900 -198.28341 -198.28341 0.42198868 -1.7828442 0.27126901 2.7775413 -198.28341 0 2827000 -198.28343 -198.28343 0.28065889 -0.46859885 0.27202033 1.0385552 -198.28343 0 2827100 -198.28343 -198.28343 0.16900588 0.013771977 0.022359877 0.47088578 -198.28343 0 2827200 -198.28343 -198.28343 -0.21950065 -0.1258557 -0.38658581 -0.14606044 -198.28343 0 2827300 -198.28343 -198.28343 -0.07085617 0.19608023 0.1180688 -0.52671754 -198.28343 0 2827400 -198.28343 -198.28343 -0.15857831 -0.071504151 -0.07427219 -0.32995859 -198.28343 0 2827500 -198.28343 -198.28343 -0.14963008 -0.084292044 -0.084362527 -0.28023568 -198.28343 0 2827600 -198.28343 -198.28343 0.020714447 -0.021126531 -0.021389538 0.10465941 -198.28343 0 2827700 -198.28343 -198.28343 0.0074483379 0.012444775 0.012347805 -0.0024475664 -198.28343 0 2827800 -198.28343 -198.28343 -0.088484802 -0.047742698 -0.048600522 -0.16911119 -198.28343 0 2827900 -198.28343 -198.28343 -0.026535743 -0.003217676 -0.0036318473 -0.072757706 -198.28343 0 2828000 -198.28343 -198.28343 0.0076190589 0.020505072 -0.0027840408 0.0051361455 -198.28343 0 2828100 -198.28343 -198.28343 2.3916708e-05 -0.0013372616 -0.0012117511 0.0026207629 -198.28343 0 2828200 -198.28343 -198.28343 1.0139094e-06 6.0666959e-07 6.4668797e-07 1.7883706e-06 -198.28343 0 2828300 -198.28343 -198.28343 3.2781721e-10 9.0455605e-10 -1.003034e-09 1.0819296e-09 -198.28343 0 2828400 -198.28343 -198.28343 -9.7636059e-10 -5.9516057e-10 6.7302138e-10 -3.0069426e-09 -198.28343 0 2828500 -198.28343 -198.28343 -7.2019012e-10 -3.1910692e-09 -5.2594668e-10 1.5564456e-09 -198.28343 0 2828600 -198.28343 -198.28343 2.1761973e-09 2.5834119e-09 3.3618089e-09 5.8337103e-10 -198.28343 0 2828617 -198.28343 -198.28343 4.5687025e-09 3.4490761e-09 -3.9467463e-09 1.4203778e-08 -198.28343 0 Loop time of 27.365 on 1 procs for 1761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.283180726 -198.283432727 -198.283432727 Force two-norm initial, final = 0.335389 6.17523e-11 Force max component initial, final = 0.246707 5.78476e-11 Final line search alpha, max atom move = 1 5.78476e-11 Iterations, force evaluations = 1761 3520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.592 | 25.592 | 25.592 | 0.0 | 93.52 Neigh | 0.26554 | 0.26554 | 0.26554 | 0.0 | 0.97 Comm | 0.44755 | 0.44755 | 0.44755 | 0.0 | 1.64 Output | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.00 Modify | 0.0036881 | 0.0036881 | 0.0036881 | 0.0 | 0.01 Other | | 1.055 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 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 : 2828617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2828617 -198.24878 -198.24878 10.772356 32.441448 -57.19192 57.067539 -198.24878 0 2828700 -198.24942 -198.24942 3.2100436 4.4131863 1.5777365 3.6392081 -198.24942 0 2828800 -198.24944 -198.24944 0.95487418 -0.23778064 1.2874292 1.8149739 -198.24944 0 2828900 -198.24944 -198.24944 -0.21670133 -0.41761294 -0.49180503 0.25931399 -198.24944 0 2829000 -198.24944 -198.24944 -0.13248822 -0.03051076 -0.074609756 -0.29234413 -198.24944 0 2829100 -198.24944 -198.24944 -0.021498829 -0.0048588144 -0.0062637422 -0.05337393 -198.24944 0 2829200 -198.24944 -198.24944 0.00091830391 0.20667335 -0.22170201 0.017783574 -198.24944 0 2829300 -198.24944 -198.24944 0.0027598755 0.0015815773 0.0013221053 0.005375944 -198.24944 0 2829400 -198.24944 -198.24944 0.00010145842 0.00013895453 -1.3642178e-05 0.00017906292 -198.24944 0 2829500 -198.24944 -198.24944 -5.0817457e-09 -2.8440351e-08 -2.6703982e-08 3.9899096e-08 -198.24944 0 2829577 -198.24944 -198.24944 7.7563756e-11 2.2927129e-10 1.4300894e-09 -1.4266695e-09 -198.24944 0 Loop time of 15.329 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.248783367 -198.249442747 -198.249442747 Force two-norm initial, final = 0.358105 2.49237e-11 Force max component initial, final = 0.232958 6.39176e-12 Final line search alpha, max atom move = 1 6.39176e-12 Iterations, force evaluations = 960 1919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.078 | 14.078 | 14.078 | 0.0 | 91.84 Neigh | 0.45018 | 0.45018 | 0.45018 | 0.0 | 2.94 Comm | 0.21468 | 0.21468 | 0.21468 | 0.0 | 1.40 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.018354 | 0.018354 | 0.018354 | 0.0 | 0.12 Other | | 0.5675 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 114 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2829577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2829577 -198.19889 -198.19889 16.488784 13.866527 -52.73047 88.330295 -198.19889 0 2829600 -198.19999 -198.19999 -0.36116174 0.49581285 2.8154527 -4.3947508 -198.19999 0 2829700 -198.20016 -198.20016 1.5058462 4.5854833 2.1421546 -2.2100993 -198.20016 0 2829800 -198.2002 -198.2002 0.10750692 0.11549401 -0.019009771 0.22603651 -198.2002 0 2829900 -198.2002 -198.2002 0.33872165 0.15574362 0.17316957 0.68725177 -198.2002 0 2830000 -198.2002 -198.2002 0.15973244 0.10902563 0.10919198 0.26097971 -198.2002 0 2830100 -198.2002 -198.2002 0.006470501 0.11291048 0.10680602 -0.200305 -198.2002 0 2830200 -198.2002 -198.2002 0.015738746 0.022109904 0.014975345 0.010130988 -198.2002 0 2830300 -198.2002 -198.2002 0.00034270751 0.0058570084 -0.0055187298 0.00068984396 -198.2002 0 2830400 -198.2002 -198.2002 -0.0047599939 -0.0047868819 -0.0058354714 -0.0036576282 -198.2002 0 2830465 -198.2002 -198.2002 2.2926037e-05 0.0011172449 -0.000707406 -0.00034106076 -198.2002 0 Loop time of 14.4601 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.198889956 -198.20019785 -198.20019785 Force two-norm initial, final = 0.429066 5.58549e-06 Force max component initial, final = 0.359859 4.55208e-06 Final line search alpha, max atom move = 1 4.55208e-06 Iterations, force evaluations = 888 1775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.797 | 12.797 | 12.797 | 0.0 | 88.50 Neigh | 0.81204 | 0.81204 | 0.81204 | 0.0 | 5.62 Comm | 0.23283 | 0.23283 | 0.23283 | 0.0 | 1.61 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.00 Modify | 0.010059 | 0.010059 | 0.010059 | 0.0 | 0.07 Other | | 0.6082 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 190 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 : 2830465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2830465 -198.13571 -198.13571 21.118836 -4.0301853 -46.753789 114.14048 -198.13571 0 2830500 -198.13752 -198.13752 -0.29562696 -6.3704233 -0.29495261 5.7784951 -198.13752 0 2830600 -198.1377 -198.1377 -0.59332427 2.1443488 -2.9334986 -0.99082308 -198.1377 0 2830700 -198.13776 -198.13776 0.34912169 0.57760258 -0.37946882 0.84923132 -198.13776 0 2830800 -198.13776 -198.13776 -0.16234575 -0.036192634 -0.051603729 -0.3992409 -198.13776 0 2830900 -198.13776 -198.13776 -0.034509281 -0.053518643 -0.067452369 0.01744317 -198.13776 0 2831000 -198.13776 -198.13776 0.0055416888 -0.029146624 -0.032149265 0.077920956 -198.13776 0 2831100 -198.13776 -198.13776 -0.037849135 -0.094507795 -0.12826069 0.10922108 -198.13776 0 2831200 -198.13776 -198.13776 -0.18953982 -0.14019194 -0.19248989 -0.23593763 -198.13776 0 2831300 -198.13776 -198.13776 0.05514756 0.054278256 0.03420406 0.076960364 -198.13776 0 2831400 -198.13776 -198.13776 0.0094066126 0.0086681792 0.0098749527 0.0096767058 -198.13776 0 2831500 -198.13776 -198.13776 -3.3771026e-06 -1.1262934e-05 -9.2837629e-06 1.0415389e-05 -198.13776 0 2831600 -198.13776 -198.13776 1.3986188e-09 -5.9130007e-08 4.5740166e-08 1.7585698e-08 -198.13776 0 2831624 -198.13776 -198.13776 8.9700879e-09 6.0730146e-09 4.6480264e-09 1.6189223e-08 -198.13776 0 Loop time of 18.8651 on 1 procs for 1159 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.135709221 -198.137761536 -198.137761536 Force two-norm initial, final = 0.511347 8.76608e-11 Force max component initial, final = 0.465081 6.59484e-11 Final line search alpha, max atom move = 1 6.59484e-11 Iterations, force evaluations = 1159 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.754 | 16.754 | 16.754 | 0.0 | 88.81 Neigh | 1.0224 | 1.0224 | 1.0224 | 0.0 | 5.42 Comm | 0.34446 | 0.34446 | 0.34446 | 0.0 | 1.83 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.00 Modify | 0.022799 | 0.022799 | 0.022799 | 0.0 | 0.12 Other | | 0.721 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 238 Dangerous builds = 167 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2831624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2831624 -198.06255 -198.06255 25.834179 -18.592946 -39.664551 135.76003 -198.06255 0 2831700 -198.06518 -198.06518 14.303675 8.6576456 13.885002 20.368377 -198.06518 0 2831800 -198.0653 -198.0653 3.3251011 8.331419 -3.1618127 4.8056969 -198.0653 0 2831900 -198.06531 -198.06531 -0.254936 0.0068136767 -0.50377789 -0.26784378 -198.06531 0 2832000 -198.06532 -198.06532 -0.0028164554 0.16348972 0.13299135 -0.30493044 -198.06532 0 2832100 -198.06532 -198.06532 -0.057537892 -0.093868708 -0.096475426 0.017730457 -198.06532 0 2832200 -198.06532 -198.06532 0.046741807 -0.0095673864 -0.0070678037 0.15686061 -198.06532 0 2832300 -198.06532 -198.06532 0.078997032 0.081789741 0.1239232 0.031278157 -198.06532 0 2832400 -198.06532 -198.06532 0.19526967 0.32268259 0.65199779 -0.38887138 -198.06532 0 2832500 -198.06532 -198.06532 0.094553084 0.16631373 0.090137662 0.027207861 -198.06532 0 2832600 -198.06532 -198.06532 0.079956977 0.042803014 0.027716799 0.16935112 -198.06532 0 2832700 -198.06532 -198.06532 0.0044097042 -0.0073052241 0.015050447 0.0054838892 -198.06532 0 2832800 -198.06532 -198.06532 0.023373849 -0.039418646 0.10835556 0.0011846336 -198.06532 0 2832816 -198.06532 -198.06532 0.0081893125 0.014129075 0.0069917228 0.0034471399 -198.06532 0 Loop time of 19.3284 on 1 procs for 1192 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.062549569 -198.065318082 -198.065318082 Force two-norm initial, final = 0.59146 6.85975e-05 Force max component initial, final = 0.553276 5.76036e-05 Final line search alpha, max atom move = 1 5.76036e-05 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.431 | 17.431 | 17.431 | 0.0 | 90.18 Neigh | 0.84522 | 0.84522 | 0.84522 | 0.0 | 4.37 Comm | 0.25888 | 0.25888 | 0.25888 | 0.0 | 1.34 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.00 Modify | 0.002522 | 0.002522 | 0.002522 | 0.0 | 0.01 Other | | 0.7902 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 214 Dangerous builds = 158 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2832816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2832816 -197.9836 -197.9836 28.690945 -31.979475 -33.099745 151.15206 -197.9836 0 2832900 -197.98663 -197.98663 -14.463337 -19.470566 -16.801153 -7.118291 -197.98663 0 2833000 -197.98686 -197.98686 -0.73952636 -0.62503705 -0.46355026 -1.1299918 -197.98686 0 2833100 -197.98686 -197.98686 -0.19937429 0.15845133 -0.041494858 -0.71507935 -197.98686 0 2833200 -197.98687 -197.98687 -0.15032053 -0.02523252 -0.72072898 0.29499991 -197.98687 0 2833300 -197.98687 -197.98687 0.14989593 0.27520796 0.258196 -0.083716162 -197.98687 0 2833400 -197.98687 -197.98687 0.16670804 0.27330598 0.30048502 -0.073666881 -197.98687 0 2833500 -197.98687 -197.98687 0.12481977 0.2602315 0.23920991 -0.12498211 -197.98687 0 2833600 -197.98687 -197.98687 0.021916081 0.041795029 0.041464312 -0.017511097 -197.98687 0 2833700 -197.98687 -197.98687 0.063675048 0.011767288 0.25286129 -0.073603436 -197.98687 0 2833800 -197.98687 -197.98687 -0.0098916821 0.014045257 0.069775822 -0.11349613 -197.98687 0 2833900 -197.98687 -197.98687 0.028788391 0.095314236 -0.010035039 0.0010859754 -197.98687 0 2834000 -197.98687 -197.98687 -0.092653784 0.022515844 -0.099365703 -0.20111149 -197.98687 0 2834100 -197.98687 -197.98687 0.00062880318 0.00061711315 0.0006294969 0.0006397995 -197.98687 0 2834182 -197.98687 -197.98687 0.0013516477 0.001452923 0.00084221947 0.0017598007 -197.98687 0 Loop time of 22.1232 on 1 procs for 1366 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.983596663 -197.986868475 -197.986868475 Force two-norm initial, final = 0.654989 1.04763e-05 Force max component initial, final = 0.616151 7.17114e-06 Final line search alpha, max atom move = 1 7.17114e-06 Iterations, force evaluations = 1366 2731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.989 | 19.989 | 19.989 | 0.0 | 90.35 Neigh | 0.90807 | 0.90807 | 0.90807 | 0.0 | 4.10 Comm | 0.31966 | 0.31966 | 0.31966 | 0.0 | 1.44 Output | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.00 Modify | 0.0028241 | 0.0028241 | 0.0028241 | 0.0 | 0.01 Other | | 0.9032 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 240 Dangerous builds = 182 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2834182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2834182 -197.90289 -197.90289 27.637448 -45.787648 -27.483684 156.18367 -197.90289 0 2834200 -197.90583 -197.90583 -0.47643361 -4.482631 -2.4583162 5.5116463 -197.90583 0 2834300 -197.90627 -197.90627 -0.43501895 3.1680384 0.48439431 -4.9574895 -197.90627 0 2834400 -197.90631 -197.90631 -0.75160468 -0.057159981 -1.7833425 -0.41431157 -197.90631 0 2834500 -197.90632 -197.90632 -0.51600351 -1.6844325 0.13424856 0.0021733865 -197.90632 0 2834600 -197.90632 -197.90632 -0.21832378 -0.35647657 -0.42855014 0.13005538 -197.90632 0 2834700 -197.90632 -197.90632 -0.12307609 -0.23411573 -0.2254231 0.090310554 -197.90632 0 2834800 -197.90632 -197.90632 -0.10971715 -0.22576993 -0.2118281 0.10844658 -197.90632 0 2834900 -197.90632 -197.90632 -0.049826618 -0.018236025 -0.025032244 -0.10621158 -197.90632 0 2835000 -197.90632 -197.90632 -0.10096935 -0.066167037 -0.072121097 -0.16461993 -197.90632 0 2835100 -197.90632 -197.90632 -0.082851745 -0.065427408 -0.067545807 -0.11558202 -197.90632 0 2835200 -197.90632 -197.90632 -0.037037129 -0.044987119 -0.046051273 -0.020072993 -197.90632 0 2835300 -197.90632 -197.90632 0.00034926435 -0.0030954359 -0.00048355597 0.004626785 -197.90632 0 2835330 -197.90632 -197.90632 0.0017158099 -2.2278077e-05 -0.003459697 0.0086294048 -197.90632 0 Loop time of 18.9836 on 1 procs for 1148 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.902894499 -197.906323913 -197.906323913 Force two-norm initial, final = 0.684005 4.7971e-05 Force max component initial, final = 0.636731 3.5171e-05 Final line search alpha, max atom move = 1 3.5171e-05 Iterations, force evaluations = 1148 2296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.843 | 16.843 | 16.843 | 0.0 | 88.72 Neigh | 1.1387 | 1.1387 | 1.1387 | 0.0 | 6.00 Comm | 0.25903 | 0.25903 | 0.25903 | 0.0 | 1.36 Output | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.00 Modify | 0.0024443 | 0.0024443 | 0.0024443 | 0.0 | 0.01 Other | | 0.74 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 292 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2835330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2835330 -197.82397 -197.82397 27.831362 -49.976605 -21.972174 155.44286 -197.82397 0 2835400 -197.82708 -197.82708 0.34896411 -0.96251919 -4.0192045 6.028616 -197.82708 0 2835500 -197.82721 -197.82721 -0.26150532 -0.95772153 -0.94118128 1.1143869 -197.82721 0 2835600 -197.82725 -197.82725 0.0096355811 0.058518308 -0.08571808 0.056106515 -197.82725 0 2835700 -197.82725 -197.82725 0.18553039 0.58382631 -0.087342209 0.060107077 -197.82725 0 2835800 -197.82725 -197.82725 0.17588413 0.10152532 0.035774111 0.39035296 -197.82725 0 2835900 -197.82725 -197.82725 0.12062769 0.068432861 0.078266893 0.21518333 -197.82725 0 2836000 -197.82725 -197.82725 0.16003232 0.067785482 0.082241625 0.33006986 -197.82725 0 2836100 -197.82725 -197.82725 -0.052036523 -0.054724196 -0.072532209 -0.028853163 -197.82725 0 2836200 -197.82725 -197.82725 0.015506782 0.13248366 -0.059413273 -0.026550042 -197.82725 0 2836300 -197.82725 -197.82725 0.01082316 0.011723661 0.017679947 0.0030658725 -197.82725 0 2836309 -197.82725 -197.82725 -0.0037499439 -0.013176426 -0.0028083379 0.0047349321 -197.82725 0 Loop time of 16.2169 on 1 procs for 979 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.823971529 -197.827250719 -197.827250719 Force two-norm initial, final = 0.682688 6.82123e-05 Force max component initial, final = 0.633888 5.3762e-05 Final line search alpha, max atom move = 1 5.3762e-05 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.453 | 14.453 | 14.453 | 0.0 | 89.12 Neigh | 0.7843 | 0.7843 | 0.7843 | 0.0 | 4.84 Comm | 0.29359 | 0.29359 | 0.29359 | 0.0 | 1.81 Output | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.00 Modify | 0.010406 | 0.010406 | 0.010406 | 0.0 | 0.06 Other | | 0.6754 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 212 Dangerous builds = 135 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2836309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2836309 -197.74971 -197.74971 25.945094 -53.229416 -17.222221 148.28692 -197.74971 0 2836400 -197.75245 -197.75245 3.072334 -1.9785273 -2.5421762 13.737705 -197.75245 0 2836500 -197.75255 -197.75255 -1.5932795 -1.2479276 -0.98950498 -2.5424059 -197.75255 0 2836600 -197.75262 -197.75262 0.16181291 -0.29937451 0.44629354 0.33851971 -197.75262 0 2836700 -197.75262 -197.75262 -0.20677067 -0.13888018 -0.079716722 -0.40171512 -197.75262 0 2836800 -197.75262 -197.75262 -0.32633154 -0.6570695 0.40503757 -0.72696269 -197.75262 0 2836900 -197.75262 -197.75262 -0.031751529 -0.029369921 -0.031301277 -0.034583391 -197.75262 0 2837000 -197.75262 -197.75262 0.016143272 0.0081278509 0.041597983 -0.0012960185 -197.75262 0 2837100 -197.75262 -197.75262 0.0059005633 -0.013975026 -0.0047797038 0.03645642 -197.75262 0 2837200 -197.75262 -197.75262 -0.0048623234 -0.041267075 -0.015584384 0.042264489 -197.75262 0 2837300 -197.75262 -197.75262 -0.005020298 -0.0010948817 -0.009218985 -0.0047470274 -197.75262 0 2837400 -197.75262 -197.75262 0.00010419785 1.1413463e-05 0.00019375704 0.00010742305 -197.75262 0 2837500 -197.75262 -197.75262 8.6808743e-05 6.6393978e-05 9.4235147e-05 9.9797103e-05 -197.75262 0 2837600 -197.75262 -197.75262 4.1521009e-05 7.6716528e-05 -2.3052455e-06 5.0151745e-05 -197.75262 0 2837669 -197.75262 -197.75262 1.8966482e-07 -2.9975435e-05 4.2404741e-05 -1.1860312e-05 -197.75262 0 Loop time of 22.4013 on 1 procs for 1360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.749708692 -197.752617494 -197.752617494 Force two-norm initial, final = 0.656572 2.39772e-07 Force max component initial, final = 0.604874 1.7301e-07 Final line search alpha, max atom move = 1 1.7301e-07 Iterations, force evaluations = 1360 2719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.596 | 19.596 | 19.596 | 0.0 | 87.48 Neigh | 1.4745 | 1.4745 | 1.4745 | 0.0 | 6.58 Comm | 0.40029 | 0.40029 | 0.40029 | 0.0 | 1.79 Output | 0.00059652 | 0.00059652 | 0.00059652 | 0.0 | 0.00 Modify | 0.0027614 | 0.0027614 | 0.0027614 | 0.0 | 0.01 Other | | 0.9273 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 330 Dangerous builds = 264 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2837669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2837669 -197.68244 -197.68244 23.429618 -51.701954 -13.217538 135.20835 -197.68244 0 2837700 -197.68458 -197.68458 2.5474457 1.8775804 3.9321028 1.832654 -197.68458 0 2837800 -197.68481 -197.68481 0.21693103 1.240518 -1.5371358 0.94741087 -197.68481 0 2837900 -197.68482 -197.68482 0.10277501 -0.19974135 -0.074643953 0.58271032 -197.68482 0 2838000 -197.68482 -197.68482 -0.10133383 -0.080278131 -0.082527132 -0.14119623 -197.68482 0 2838100 -197.68482 -197.68482 0.089872187 -0.028736149 -0.0019694659 0.30032218 -197.68482 0 2838200 -197.68482 -197.68482 0.044917155 0.044516195 0.05013108 0.04010419 -197.68482 0 2838300 -197.68482 -197.68482 -0.013686549 0.0047088281 -0.028613301 -0.017155172 -197.68482 0 2838400 -197.68482 -197.68482 -5.4144535e-06 -0.00031793428 -0.00014707279 0.00044876371 -197.68482 0 2838435 -197.68482 -197.68482 -7.0006315e-07 -4.7602687e-06 -6.5254021e-06 9.1854813e-06 -197.68482 0 Loop time of 12.5077 on 1 procs for 766 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.682437417 -197.684819348 -197.684819348 Force two-norm initial, final = 0.602154 4.66313e-07 Force max component initial, final = 0.551673 9.87508e-08 Final line search alpha, max atom move = 0.5 4.93754e-08 Iterations, force evaluations = 766 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.224 | 11.224 | 11.224 | 0.0 | 89.74 Neigh | 0.60068 | 0.60068 | 0.60068 | 0.0 | 4.80 Comm | 0.16208 | 0.16208 | 0.16208 | 0.0 | 1.30 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0017037 | 0.0017037 | 0.0017037 | 0.0 | 0.01 Other | | 0.5185 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 128 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 : 2838435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2838435 -197.62395 -197.62395 22.205415 -44.765637 -8.4614559 119.84334 -197.62395 0 2838500 -197.62569 -197.62569 0.84507179 0.46026225 -0.20372114 2.2786743 -197.62569 0 2838600 -197.62576 -197.62576 -1.1437014 -1.0066574 -0.9157024 -1.5087445 -197.62576 0 2838700 -197.62576 -197.62576 -0.035511611 -0.013573984 -0.004399089 -0.088561761 -197.62576 0 2838800 -197.62576 -197.62576 0.0019382595 0.12822665 -0.11379332 -0.0086185541 -197.62576 0 2838900 -197.62576 -197.62576 -0.0093707327 -0.054845934 0.025719393 0.001014343 -197.62576 0 2839000 -197.62576 -197.62576 -0.0080607336 -0.01080409 -0.01083138 -0.0025467312 -197.62576 0 2839100 -197.62576 -197.62576 0.01017799 0.018504481 -0.0032078141 0.015237303 -197.62576 0 2839200 -197.62576 -197.62576 -0.00072973905 -0.00031314564 -0.0025045544 0.00062848289 -197.62576 0 2839231 -197.62576 -197.62576 0.00026610155 6.3151951e-05 9.0501715e-05 0.00064465097 -197.62576 0 Loop time of 13.0545 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.62394583 -197.625764142 -197.625764142 Force two-norm initial, final = 0.531077 2.75685e-06 Force max component initial, final = 0.489104 2.63061e-06 Final line search alpha, max atom move = 1 2.63061e-06 Iterations, force evaluations = 796 1591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.6 | 11.6 | 11.6 | 0.0 | 88.86 Neigh | 0.65588 | 0.65588 | 0.65588 | 0.0 | 5.02 Comm | 0.26558 | 0.26558 | 0.26558 | 0.0 | 2.03 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.009846 | 0.009846 | 0.009846 | 0.0 | 0.08 Other | | 0.5223 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7110 ave 7110 max 7110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 170 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 : 2839231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2839231 -197.57561 -197.57561 18.138848 -38.13852 -7.1152617 99.670327 -197.57561 0 2839300 -197.57673 -197.57673 -0.80256377 -0.62180859 3.7688778 -5.5547605 -197.57673 0 2839400 -197.57682 -197.57682 3.699179 3.2175327 4.5646412 3.3153632 -197.57682 0 2839500 -197.57684 -197.57684 -0.6238568 -0.43075161 1.0255223 -2.4663411 -197.57684 0 2839600 -197.57685 -197.57685 0.061291326 0.02918071 0.45041451 -0.29572125 -197.57685 0 2839700 -197.57685 -197.57685 0.21641971 0.37075209 0.36224293 -0.0837359 -197.57685 0 2839800 -197.57685 -197.57685 -0.0081654332 0.0050365142 -0.033652936 0.0041201226 -197.57685 0 2839900 -197.57685 -197.57685 0.019772179 0.0083159468 -0.0034359513 0.054436541 -197.57685 0 2840000 -197.57685 -197.57685 -0.015270021 -0.039122599 -0.012403974 0.0057165102 -197.57685 0 2840100 -197.57685 -197.57685 -0.020901814 -0.021229636 -0.016876255 -0.02459955 -197.57685 0 2840200 -197.57685 -197.57685 -0.0061999742 -0.011232793 0.0026927923 -0.010059922 -197.57685 0 2840300 -197.57685 -197.57685 0.043802725 0.043731067 0.04932685 0.038350257 -197.57685 0 2840390 -197.57685 -197.57685 0.0013688518 -0.00015542725 0.0021999922 0.0020619905 -197.57685 0 Loop time of 19.7146 on 1 procs for 1159 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.575607897 -197.576848988 -197.576848988 Force two-norm initial, final = 0.442999 2.58565e-05 Force max component initial, final = 0.406872 8.98208e-06 Final line search alpha, max atom move = 1 8.98208e-06 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.855 | 16.855 | 16.855 | 0.0 | 85.50 Neigh | 1.6774 | 1.6774 | 1.6774 | 0.0 | 8.51 Comm | 0.38588 | 0.38588 | 0.38588 | 0.0 | 1.96 Output | 0.016849 | 0.016849 | 0.016849 | 0.0 | 0.09 Modify | 0.01467 | 0.01467 | 0.01467 | 0.0 | 0.07 Other | | 0.7644 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 410 Dangerous builds = 337 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2840390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2840390 -197.53842 -197.53842 13.095861 -32.021451 -5.0596114 76.368646 -197.53842 0 2840400 -197.53899 -197.53899 -0.094117372 1.9952684 2.0144997 -4.2921203 -197.53899 0 2840500 -197.53914 -197.53914 -2.1731601 -1.3901667 -4.1868893 -0.94242424 -197.53914 0 2840600 -197.53915 -197.53915 -0.18609752 0.58652587 -0.080798578 -1.0640198 -197.53915 0 2840700 -197.53916 -197.53916 0.026425367 -0.081010859 -0.0035348219 0.16382178 -197.53916 0 2840800 -197.53916 -197.53916 -0.036204338 -0.045559001 0.033377658 -0.09643167 -197.53916 0 2840900 -197.53916 -197.53916 -0.047720878 -0.020713325 -0.014768327 -0.10768098 -197.53916 0 2841000 -197.53916 -197.53916 -0.038329259 -0.10496027 -0.081947552 0.071920048 -197.53916 0 2841100 -197.53916 -197.53916 -0.031390312 -0.0032563136 -0.059819788 -0.031094834 -197.53916 0 2841200 -197.53916 -197.53916 -0.0012075796 0.0015690712 -0.0015445914 -0.0036472188 -197.53916 0 2841300 -197.53916 -197.53916 -0.00012734483 -0.0081399251 0.0039014862 0.0038564044 -197.53916 0 2841400 -197.53916 -197.53916 0.00067521636 0.00036444868 0.0010133562 0.00064784421 -197.53916 0 2841500 -197.53916 -197.53916 -0.00010021009 6.9491217e-06 -3.0877544e-08 -0.00030754851 -197.53916 0 2841600 -197.53916 -197.53916 -3.1265913e-06 -2.9157883e-06 -2.1196999e-06 -4.3442858e-06 -197.53916 0 2841700 -197.53916 -197.53916 -1.6427429e-07 -4.1565991e-07 -2.856473e-07 2.0848434e-07 -197.53916 0 2841800 -197.53916 -197.53916 4.9003918e-09 -1.0609699e-08 -8.294342e-09 3.3605216e-08 -197.53916 0 2841900 -197.53916 -197.53916 1.2958089e-08 1.9776315e-08 1.3701292e-08 5.3966615e-09 -197.53916 0 2842000 -197.53916 -197.53916 -1.2687052e-09 -1.000851e-08 1.7690837e-08 -1.1488442e-08 -197.53916 0 2842025 -197.53916 -197.53916 -1.6046928e-09 -1.1277013e-09 -2.5847561e-09 -1.1016211e-09 -197.53916 0 Loop time of 26.1264 on 1 procs for 1635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.538423659 -197.539155714 -197.539155714 Force two-norm initial, final = 0.3436 1.81987e-11 Force max component initial, final = 0.311813 1.05546e-11 Final line search alpha, max atom move = 1 1.05546e-11 Iterations, force evaluations = 1635 3269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.87 | 23.87 | 23.87 | 0.0 | 91.36 Neigh | 0.84294 | 0.84294 | 0.84294 | 0.0 | 3.23 Comm | 0.42171 | 0.42171 | 0.42171 | 0.0 | 1.61 Output | 0.0008316 | 0.0008316 | 0.0008316 | 0.0 | 0.00 Modify | 0.011668 | 0.011668 | 0.011668 | 0.0 | 0.04 Other | | 0.9793 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 196 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 : 2842025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2842025 -197.51303 -197.51303 9.3047492 -21.624404 -3.1546596 52.693311 -197.51303 0 2842100 -197.51336 -197.51336 -0.4344938 0.17468267 -0.403298 -1.0748661 -197.51336 0 2842200 -197.51337 -197.51337 0.65403727 0.34999009 2.3434305 -0.73130877 -197.51337 0 2842300 -197.51337 -197.51337 -0.27336729 -0.42025936 -0.3221341 -0.077708399 -197.51337 0 2842400 -197.51337 -197.51337 -0.023830222 -0.039470508 -0.087027037 0.055006879 -197.51337 0 2842500 -197.51337 -197.51337 0.0094411793 0.20594759 -0.078798048 -0.098826005 -197.51337 0 2842600 -197.51337 -197.51337 -0.016511384 -0.014559557 -0.0082925586 -0.026682037 -197.51337 0 2842700 -197.51337 -197.51337 0.011151086 -0.00092121034 0.0025206386 0.031853829 -197.51337 0 2842800 -197.51337 -197.51337 -0.0051199969 -0.0059718422 -0.0058255916 -0.0035625567 -197.51337 0 2842900 -197.51337 -197.51337 -0.00021014123 -0.00028304343 -4.4530141e-05 -0.00030285013 -197.51337 0 2843000 -197.51337 -197.51337 1.6917049e-06 9.7075702e-06 2.7587814e-08 -4.6600434e-06 -197.51337 0 2843100 -197.51337 -197.51337 -1.2351939e-09 -2.0578838e-09 -4.1821209e-09 2.534423e-09 -197.51337 0 2843200 -197.51337 -197.51337 3.7756957e-09 1.1221508e-08 -1.9041305e-09 2.0097093e-09 -197.51337 0 2843283 -197.51337 -197.51337 -2.464821e-10 -5.5459511e-10 -2.101895e-10 2.5338312e-11 -197.51337 0 Loop time of 19.9762 on 1 procs for 1258 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.513027633 -197.513372742 -197.513372742 Force two-norm initial, final = 0.236254 3.07345e-12 Force max component initial, final = 0.215179 2.26519e-12 Final line search alpha, max atom move = 1 2.26519e-12 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.418 | 18.418 | 18.418 | 0.0 | 92.20 Neigh | 0.59559 | 0.59559 | 0.59559 | 0.0 | 2.98 Comm | 0.30504 | 0.30504 | 0.30504 | 0.0 | 1.53 Output | 0.00056672 | 0.00056672 | 0.00056672 | 0.0 | 0.00 Modify | 0.0027077 | 0.0027077 | 0.0027077 | 0.0 | 0.01 Other | | 0.6544 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43166 ave 43166 max 43166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43166 Ave neighs/atom = 372.121 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 : 2843283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2843283 -197.49984 -197.49984 5.6019189 -10.810851 -1.0925708 28.709178 -197.49984 0 2843300 -197.49993 -197.49993 5.5825061 2.9654307 5.531651 8.2504367 -197.49993 0 2843400 -197.49994 -197.49994 0.074828992 0.63352984 0.38476231 -0.79380517 -197.49994 0 2843500 -197.49995 -197.49995 0.26243439 0.39223023 0.37899212 0.016080805 -197.49995 0 2843600 -197.49995 -197.49995 0.36807493 0.55222474 0.54672864 0.0052713983 -197.49995 0 2843700 -197.49995 -197.49995 -0.025410005 -0.027696036 -0.012324118 -0.036209862 -197.49995 0 2843800 -197.49995 -197.49995 0.038221378 0.035835312 0.064154254 0.014674567 -197.49995 0 2843900 -197.49995 -197.49995 -0.011428094 -0.025012897 -0.010645437 0.0013740525 -197.49995 0 2844000 -197.49995 -197.49995 -0.018377804 -0.023309233 -0.021915211 -0.0099089674 -197.49995 0 2844100 -197.49995 -197.49995 -0.0089783885 0.011862089 -0.016661703 -0.022135552 -197.49995 0 2844200 -197.49995 -197.49995 -0.0081638353 -0.01549892 -0.0012177993 -0.0077747865 -197.49995 0 Loop time of 14.4616 on 1 procs for 917 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.499844501 -197.499946976 -197.499946976 Force two-norm initial, final = 0.127114 7.73753e-05 Force max component initial, final = 0.11725 6.33051e-05 Final line search alpha, max atom move = 1 6.33051e-05 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.297 | 13.297 | 13.297 | 0.0 | 91.95 Neigh | 0.29098 | 0.29098 | 0.29098 | 0.0 | 2.01 Comm | 0.19166 | 0.19166 | 0.19166 | 0.0 | 1.33 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0019612 | 0.0019612 | 0.0019612 | 0.0 | 0.01 Other | | 0.6798 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 2844200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2844200 -197.4991 -197.4991 1.8145959 -0.99445211 2.4202919 4.017948 -197.4991 0 2844300 -197.49911 -197.49911 0.3498134 0.1812335 0.5857314 0.28247531 -197.49911 0 2844400 -197.49911 -197.49911 -0.012967951 -0.016679697 -0.026376527 0.0041523701 -197.49911 0 2844500 -197.49911 -197.49911 -0.0016098821 -0.0071722392 -0.0133412 0.015683793 -197.49911 0 2844600 -197.49911 -197.49911 -0.0060230167 -0.021386912 -0.01327542 0.016593282 -197.49911 0 2844700 -197.49911 -197.49911 -0.0024661645 0.0039910337 0.011116236 -0.022505763 -197.49911 0 2844800 -197.49911 -197.49911 0.02544263 0.02788384 0.025015059 0.02342899 -197.49911 0 2844900 -197.49911 -197.49911 0.00023897548 -0.0040439933 -0.009750696 0.014511616 -197.49911 0 2845000 -197.49911 -197.49911 0.0025287273 0.0085698734 -0.0025040614 0.00152037 -197.49911 0 2845100 -197.49911 -197.49911 -0.0012825973 0.0025284128 -0.012016334 0.0056401293 -197.49911 0 2845134 -197.49911 -197.49911 -0.0011213822 0.00078468199 -0.003447742 -0.00070108665 -197.49911 0 Loop time of 14.4362 on 1 procs for 934 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.49910182 -197.499108371 -197.499108371 Force two-norm initial, final = 0.0202448 1.98923e-05 Force max component initial, final = 0.0164106 1.40817e-05 Final line search alpha, max atom move = 1 1.40817e-05 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.539 | 13.539 | 13.539 | 0.0 | 93.78 Neigh | 0.074568 | 0.074568 | 0.074568 | 0.0 | 0.52 Comm | 0.23554 | 0.23554 | 0.23554 | 0.0 | 1.63 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.00 Modify | 0.0020096 | 0.0020096 | 0.0020096 | 0.0 | 0.01 Other | | 0.5851 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43158 ave 43158 max 43158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43158 Ave neighs/atom = 372.052 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 : 2845134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2845134 -197.51081 -197.51081 -3.4508453 10.073653 3.1531947 -23.579383 -197.51081 0 2845200 -197.51088 -197.51088 1.2069063 1.2525857 1.9207185 0.4474148 -197.51088 0 2845300 -197.51089 -197.51089 0.26397773 0.14961315 -0.79442353 1.4367436 -197.51089 0 2845400 -197.51089 -197.51089 0.030325994 0.00065896302 0.078174281 0.012144736 -197.51089 0 2845500 -197.51089 -197.51089 0.055807863 0.0085217437 0.11800926 0.040892588 -197.51089 0 2845600 -197.51089 -197.51089 0.011584363 0.0016710299 0.024067731 0.0090143269 -197.51089 0 2845700 -197.51089 -197.51089 0.0070362523 -0.002964661 0.0038251267 0.020248291 -197.51089 0 2845800 -197.51089 -197.51089 -0.001012204 -0.011659648 0.0032819634 0.0053410726 -197.51089 0 2845900 -197.51089 -197.51089 0.0003155198 0.013204171 0.0038149654 -0.016072577 -197.51089 0 2846000 -197.51089 -197.51089 0.00015206281 0.00021033385 -0.0003641865 0.00061004109 -197.51089 0 2846100 -197.51089 -197.51089 0.0014832478 0.0017165017 0.00083774104 0.0018955007 -197.51089 0 2846200 -197.51089 -197.51089 -2.9560018e-06 -1.0191664e-05 -8.5782192e-06 9.9018779e-06 -197.51089 0 2846300 -197.51089 -197.51089 1.62952e-09 2.2426723e-09 2.1966702e-09 4.4921748e-10 -197.51089 0 2846379 -197.51089 -197.51089 -3.454561e-09 -7.8477919e-09 1.2471515e-09 -3.7630427e-09 -197.51089 0 Loop time of 19.5218 on 1 procs for 1245 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.510810706 -197.510886056 -197.510886056 Force two-norm initial, final = 0.107066 3.73872e-11 Force max component initial, final = 0.0963071 3.20508e-11 Final line search alpha, max atom move = 1 3.20508e-11 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.153 | 18.153 | 18.153 | 0.0 | 92.99 Neigh | 0.30011 | 0.30011 | 0.30011 | 0.0 | 1.54 Comm | 0.23315 | 0.23315 | 0.23315 | 0.0 | 1.19 Output | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.00 Modify | 0.0026879 | 0.0026879 | 0.0026879 | 0.0 | 0.01 Other | | 0.8319 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 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 : 2846379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2846379 -197.53462 -197.53462 -7.425435 19.62944 4.766459 -46.672204 -197.53462 0 2846400 -197.53484 -197.53484 2.927568 7.1135003 -1.5479664 3.2171702 -197.53484 0 2846500 -197.5349 -197.5349 0.356852 0.57217407 0.84610035 -0.34771842 -197.5349 0 2846600 -197.53491 -197.53491 -0.19517916 -0.57286946 -0.42683389 0.41416587 -197.53491 0 2846700 -197.53491 -197.53491 0.018248868 0.078253659 0.075218237 -0.098725292 -197.53491 0 2846800 -197.53491 -197.53491 0.035239849 0.076538201 -0.033940591 0.063121937 -197.53491 0 2846900 -197.53491 -197.53491 -0.044460976 0.0055352275 -0.03568266 -0.1032355 -197.53491 0 2847000 -197.53491 -197.53491 0.0081144192 0.012911158 0.014590492 -0.0031583928 -197.53491 0 2847100 -197.53491 -197.53491 -0.00032057884 0.0040690675 0.002235201 -0.0072660049 -197.53491 0 2847200 -197.53491 -197.53491 0.00061363245 0.008043025 -0.0037316984 -0.0024704292 -197.53491 0 2847300 -197.53491 -197.53491 0.0043506158 0.010400386 0.0012829568 0.0013685051 -197.53491 0 2847400 -197.53491 -197.53491 0.0028504253 0.0023913072 0.0041212315 0.0020387372 -197.53491 0 2847446 -197.53491 -197.53491 0.0012377075 -0.0021821515 0.0072616765 -0.0013664024 -197.53491 0 Loop time of 17.0238 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.534618827 -197.534913152 -197.534913152 Force two-norm initial, final = 0.210772 3.23801e-05 Force max component initial, final = 0.190619 2.96561e-05 Final line search alpha, max atom move = 1 2.96561e-05 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.507 | 15.507 | 15.507 | 0.0 | 91.09 Neigh | 0.44457 | 0.44457 | 0.44457 | 0.0 | 2.61 Comm | 0.24992 | 0.24992 | 0.24992 | 0.0 | 1.47 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0023189 | 0.0023189 | 0.0023189 | 0.0 | 0.01 Other | | 0.8195 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 134 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 : 2847446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2847446 -197.57019 -197.57019 -11.725542 28.784208 5.9112916 -69.872127 -197.57019 0 2847500 -197.57081 -197.57081 -2.2051717 -1.8923961 -4.7643828 0.04126389 -197.57081 0 2847600 -197.57084 -197.57084 -0.7806481 -0.62019313 -0.50823496 -1.2135162 -197.57084 0 2847700 -197.57084 -197.57084 0.13151859 0.083628302 0.1937985 0.11712895 -197.57084 0 2847800 -197.57084 -197.57084 -0.065834198 -0.0036567479 -0.00205349 -0.19179236 -197.57084 0 2847900 -197.57084 -197.57084 -0.014091602 0.011530717 0.055260807 -0.10906633 -197.57084 0 2848000 -197.57084 -197.57084 -0.012799812 -0.0099981371 0.014621957 -0.043023257 -197.57084 0 2848100 -197.57084 -197.57084 0.019587647 0.0056525602 0.008916103 0.044194277 -197.57084 0 2848200 -197.57084 -197.57084 0.0097183108 0.015651033 0.013043074 0.0004608247 -197.57084 0 2848300 -197.57084 -197.57084 -0.0071406522 0.011496933 0.0080784766 -0.040997366 -197.57084 0 2848400 -197.57084 -197.57084 -0.015581583 -0.011741846 -0.022776164 -0.01222674 -197.57084 0 2848467 -197.57084 -197.57084 0.0001199934 0.0044428126 -0.0032280576 -0.00085477479 -197.57084 0 Loop time of 16.0296 on 1 procs for 1021 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.57019111 -197.570840978 -197.570840978 Force two-norm initial, final = 0.31406 2.35832e-05 Force max component initial, final = 0.285344 1.81388e-05 Final line search alpha, max atom move = 1 1.81388e-05 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.661 | 14.661 | 14.661 | 0.0 | 91.46 Neigh | 0.42731 | 0.42731 | 0.42731 | 0.0 | 2.67 Comm | 0.21615 | 0.21615 | 0.21615 | 0.0 | 1.35 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.010315 | 0.010315 | 0.010315 | 0.0 | 0.06 Other | | 0.7146 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 2848467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2848467 -197.61702 -197.61702 -16.317182 35.927333 7.0756348 -91.954515 -197.61702 0 2848500 -197.61801 -197.61801 -1.3074903 3.4356052 -8.9303686 1.5722926 -197.61801 0 2848600 -197.61812 -197.61812 2.2810403 -0.80200683 3.8885508 3.7565768 -197.61812 0 2848700 -197.61814 -197.61814 0.39017899 0.20771781 1.0017891 -0.038969902 -197.61814 0 2848800 -197.61814 -197.61814 -0.51981165 -0.48545787 -0.51449412 -0.55948297 -197.61814 0 2848900 -197.61814 -197.61814 -0.28542582 -0.13635165 -0.25249033 -0.46743549 -197.61814 0 2849000 -197.61814 -197.61814 0.10279759 0.060748726 0.038352637 0.2092914 -197.61814 0 2849100 -197.61814 -197.61814 0.14582519 0.060733833 0.10843798 0.26830377 -197.61814 0 2849200 -197.61814 -197.61814 0.020857071 0.063542252 0.026772002 -0.027743041 -197.61814 0 2849300 -197.61814 -197.61814 0.0011293335 0.0065032239 -0.0087097596 0.0055945362 -197.61814 0 2849400 -197.61814 -197.61814 0.00026954455 0.0015666655 0.0011929527 -0.0019509845 -197.61814 0 2849490 -197.61814 -197.61814 0.0022431253 0.0040774992 0.0021495918 0.00050228498 -197.61814 0 Loop time of 16.7798 on 1 procs for 1023 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.617020768 -197.618143275 -197.618143275 Force two-norm initial, final = 0.410023 1.9625e-05 Force max component initial, final = 0.375468 1.66434e-05 Final line search alpha, max atom move = 1 1.66434e-05 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.835 | 14.835 | 14.835 | 0.0 | 88.41 Neigh | 0.99425 | 0.99425 | 0.99425 | 0.0 | 5.93 Comm | 0.31251 | 0.31251 | 0.31251 | 0.0 | 1.86 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0021672 | 0.0021672 | 0.0021672 | 0.0 | 0.01 Other | | 0.6349 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 Neighbor list builds = 228 Dangerous builds = 165 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2849490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2849490 -197.67416 -197.67416 -21.2055 41.328026 6.5005008 -111.44503 -197.67416 0 2849500 -197.67528 -197.67528 -2.6572882 17.504516 -10.05009 -15.42629 -197.67528 0 2849600 -197.67578 -197.67578 1.5995887 0.092508858 -1.2236019 5.9298591 -197.67578 0 2849700 -197.67583 -197.67583 -0.42317171 -0.3626326 -0.77210668 -0.13477585 -197.67583 0 2849800 -197.67583 -197.67583 -0.62577871 -0.3602928 -0.38975015 -1.1272932 -197.67583 0 2849900 -197.67583 -197.67583 -0.16714601 0.0069765088 -0.065618647 -0.4427959 -197.67583 0 2850000 -197.67583 -197.67583 -0.29941082 -0.11849583 -0.17356741 -0.60616924 -197.67583 0 2850100 -197.67583 -197.67583 -0.10585102 -0.067627882 -0.060724329 -0.18920084 -197.67583 0 2850200 -197.67583 -197.67583 -0.019679351 -0.023815685 -0.057850918 0.02262855 -197.67583 0 2850300 -197.67583 -197.67583 0.06110778 -0.065140199 -0.07187406 0.3203376 -197.67583 0 2850400 -197.67583 -197.67583 0.037045587 0.04795296 0.07704805 -0.013864251 -197.67583 0 2850500 -197.67583 -197.67583 3.4557265e-05 0.00046218913 -0.00030599871 -5.2518625e-05 -197.67583 0 2850520 -197.67583 -197.67583 0.0011885281 0.002340388 0.001684271 -0.00045907486 -197.67583 0 Loop time of 16.9447 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.674156372 -197.675832773 -197.675832773 Force two-norm initial, final = 0.493141 1.19302e-05 Force max component initial, final = 0.454963 9.55017e-06 Final line search alpha, max atom move = 1 9.55017e-06 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.004 | 15.004 | 15.004 | 0.0 | 88.55 Neigh | 1.065 | 1.065 | 1.065 | 0.0 | 6.28 Comm | 0.2948 | 0.2948 | 0.2948 | 0.0 | 1.74 Output | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.00 Modify | 0.0021429 | 0.0021429 | 0.0021429 | 0.0 | 0.01 Other | | 0.578 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43190 ave 43190 max 43190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43190 Ave neighs/atom = 372.328 Neighbor list builds = 248 Dangerous builds = 172 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2850520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2850520 -197.74031 -197.74031 -22.495339 46.908403 11.576999 -125.97142 -197.74031 0 2850600 -197.74243 -197.74243 3.065237 11.352847 1.0653083 -3.2224439 -197.74243 0 2850700 -197.74249 -197.74249 1.5207761 3.8247863 1.8821853 -1.1446433 -197.74249 0 2850800 -197.74251 -197.74251 3.0287282 3.2958194 3.8689242 1.9214409 -197.74251 0 2850900 -197.74252 -197.74252 0.80410318 0.9366586 1.3126842 0.16296676 -197.74252 0 2851000 -197.74253 -197.74253 -0.51040572 -0.60568557 -0.80990903 -0.11562257 -197.74253 0 2851100 -197.74253 -197.74253 0.76355427 -0.091899224 0.98778962 1.3947724 -197.74253 0 2851200 -197.74253 -197.74253 0.25997228 0.11385726 0.46813899 0.1979206 -197.74253 0 2851300 -197.74253 -197.74253 0.0057259402 -0.012318901 -0.015847481 0.045344203 -197.74253 0 2851400 -197.74253 -197.74253 0.0420879 -0.081637394 0.080068707 0.12783239 -197.74253 0 2851500 -197.74253 -197.74253 0.060201054 0.015164294 -0.065850484 0.23128935 -197.74253 0 2851600 -197.74253 -197.74253 0.032463653 0.020469462 0.045449266 0.031472232 -197.74253 0 2851700 -197.74253 -197.74253 -0.0040410867 0.0026983691 -0.017326501 0.0025048719 -197.74253 0 2851800 -197.74253 -197.74253 -0.00017740377 -0.00079179813 0.0002326956 2.6891214e-05 -197.74253 0 2851900 -197.74253 -197.74253 -0.00043967462 -0.00044237862 0.00018864152 -0.0010652868 -197.74253 0 2851941 -197.74253 -197.74253 -1.8111138e-07 -2.5524704e-06 3.3530991e-07 1.6738263e-06 -197.74253 0 Loop time of 23.8492 on 1 procs for 1421 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.740313713 -197.742529917 -197.742529917 Force two-norm initial, final = 0.558943 4.91109e-07 Force max component initial, final = 0.514138 1.19971e-07 Final line search alpha, max atom move = 0.5 5.99855e-08 Iterations, force evaluations = 1421 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.857 | 20.857 | 20.857 | 0.0 | 87.46 Neigh | 1.7937 | 1.7937 | 1.7937 | 0.0 | 7.52 Comm | 0.37252 | 0.37252 | 0.37252 | 0.0 | 1.56 Output | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.00 Modify | 0.031498 | 0.031498 | 0.031498 | 0.0 | 0.13 Other | | 0.7934 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43174 ave 43174 max 43174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43174 Ave neighs/atom = 372.19 Neighbor list builds = 448 Dangerous builds = 351 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2851941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2851941 -197.81364 -197.81364 -23.55619 48.72903 17.288075 -136.68567 -197.81364 0 2852000 -197.8162 -197.8162 -2.1914185 -6.8687638 2.2857784 -1.9912701 -197.8162 0 2852100 -197.81631 -197.81631 1.5355439 6.6859074 -1.8361292 -0.24314656 -197.81631 0 2852200 -197.81633 -197.81633 -0.36842577 -0.28979709 -0.63365783 -0.18182241 -197.81633 0 2852300 -197.81634 -197.81634 -0.019917971 -0.045148208 -0.066788158 0.052182452 -197.81634 0 2852400 -197.81634 -197.81634 -0.20850936 -0.10183685 -0.088970187 -0.43472105 -197.81634 0 2852500 -197.81634 -197.81634 -0.26716096 -0.11831599 -0.13206025 -0.55110664 -197.81634 0 2852600 -197.81634 -197.81634 -0.23994939 -0.14252883 -0.14921304 -0.42810631 -197.81634 0 2852700 -197.81634 -197.81634 -0.061832973 0.0052404596 0.0099479049 -0.20068728 -197.81634 0 2852800 -197.81634 -197.81634 -0.048556006 0.0024132169 -0.048041531 -0.1000397 -197.81634 0 2852900 -197.81634 -197.81634 0.050786254 0.038531572 -0.017390089 0.13121728 -197.81634 0 2853000 -197.81634 -197.81634 5.5733585e-05 -0.0018383906 0.0026872067 -0.00068161531 -197.81634 0 2853100 -197.81634 -197.81634 1.6094743e-05 -1.4257333e-05 9.8773177e-07 6.1553829e-05 -197.81634 0 2853124 -197.81634 -197.81634 -3.4136896e-06 2.1031579e-05 7.1925191e-06 -3.8465167e-05 -197.81634 0 Loop time of 19.4482 on 1 procs for 1183 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.81363692 -197.816337461 -197.816337461 Force two-norm initial, final = 0.60551 2.75471e-07 Force max component initial, final = 0.557719 1.56982e-07 Final line search alpha, max atom move = 1 1.56982e-07 Iterations, force evaluations = 1183 2365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.28 | 17.28 | 17.28 | 0.0 | 88.85 Neigh | 1.0967 | 1.0967 | 1.0967 | 0.0 | 5.64 Comm | 0.31281 | 0.31281 | 0.31281 | 0.0 | 1.61 Output | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.00 Modify | 0.0025268 | 0.0025268 | 0.0025268 | 0.0 | 0.01 Other | | 0.7561 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43170 ave 43170 max 43170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43170 Ave neighs/atom = 372.155 Neighbor list builds = 274 Dangerous builds = 184 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2853124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2853124 -197.89183 -197.89183 -24.297849 47.297403 22.308509 -142.49946 -197.89183 0 2853200 -197.89465 -197.89465 -4.1046917 -3.7590786 -9.9488517 1.3938551 -197.89465 0 2853300 -197.89482 -197.89482 0.030062107 0.18041338 1.1647757 -1.2550028 -197.89482 0 2853400 -197.89487 -197.89487 -0.26520118 -1.6087509 -0.52577056 1.3389179 -197.89487 0 2853500 -197.89488 -197.89488 0.066714996 -0.31957796 0.26813886 0.25158409 -197.89488 0 2853600 -197.89488 -197.89488 0.15404063 0.27919946 0.23715801 -0.05423559 -197.89488 0 2853700 -197.89488 -197.89488 0.14173671 0.2551676 0.26780674 -0.097764204 -197.89488 0 2853800 -197.89488 -197.89488 0.12468335 0.25683109 0.2713561 -0.15413715 -197.89488 0 2853900 -197.89488 -197.89488 -0.10666268 -0.20562818 -0.20265477 0.088294902 -197.89488 0 2854000 -197.89488 -197.89488 -0.11727871 -0.22819744 -0.19353432 0.069895618 -197.89488 0 2854100 -197.89488 -197.89488 -0.053788319 -0.12192523 -0.13863915 0.099199424 -197.89488 0 2854200 -197.89488 -197.89488 -0.003478243 0.015320266 -0.015212264 -0.010542731 -197.89488 0 2854300 -197.89488 -197.89488 0.028504944 0.011524407 0.014967954 0.059022472 -197.89488 0 2854400 -197.89488 -197.89488 -9.8962524e-05 0.00058725483 -0.00030858841 -0.000575554 -197.89488 0 2854483 -197.89488 -197.89488 0.002106381 0.0026090977 -0.00065769784 0.0043677432 -197.89488 0 Loop time of 22.3885 on 1 procs for 1359 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -197.891829408 -197.894883462 -197.894883462 Force two-norm initial, final = 0.629124 2.0969e-05 Force max component initial, final = 0.581284 1.78211e-05 Final line search alpha, max atom move = 1 1.78211e-05 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.613 | 19.613 | 19.613 | 0.0 | 87.60 Neigh | 1.2551 | 1.2551 | 1.2551 | 0.0 | 5.61 Comm | 0.43429 | 0.43429 | 0.43429 | 0.0 | 1.94 Output | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.00 Modify | 0.011098 | 0.011098 | 0.011098 | 0.0 | 0.05 Other | | 1.074 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43194 ave 43194 max 43194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43194 Ave neighs/atom = 372.362 Neighbor list builds = 332 Dangerous builds = 226 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2854483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2854483 -197.972 -197.972 -25.589154 41.972944 27.320116 -146.06052 -197.972 0 2854500 -197.97452 -197.97452 7.5697505 -5.3404733 14.123593 13.926132 -197.97452 0 2854600 -197.97511 -197.97511 0.35460763 -1.6315974 -0.71355977 3.4089801 -197.97511 0 2854700 -197.97522 -197.97522 0.83250352 1.1777575 -0.78062787 2.1003809 -197.97522 0 2854800 -197.97524 -197.97524 -1.4880813 -2.4190505 0.15361912 -2.1988127 -197.97524 0 2854900 -197.97524 -197.97524 0.36617387 0.79283839 0.30347325 0.0022099763 -197.97524 0 2855000 -197.97524 -197.97524 -0.19243906 -0.5949246 -0.098343151 0.11595059 -197.97524 0 2855100 -197.97524 -197.97524 -0.19564875 -0.35920483 -0.1656268 -0.062114621 -197.97524 0 2855200 -197.97524 -197.97524 -0.2510766 -0.17393937 -0.13075848 -0.44853196 -197.97524 0 2855300 -197.97524 -197.97524 -0.15538357 -0.10351591 -0.10986295 -0.25277185 -197.97524 0 2855400 -197.97524 -197.97524 -0.016230697 -0.14080602 0.12229963 -0.030185694 -197.97524 0 2855500 -197.97524 -197.97524 0.0029990767 0.0032633546 -0.0011791635 0.006913039 -197.97524 0 2855600 -197.97524 -197.97524 0.0011414026 0.0031898907 -0.00083884268 0.0010731599 -197.97524 0 2855700 -197.97524 -197.97524 0.00099330995 0.0012330327 0.0010581409 0.00068875625 -197.97524 0 2855760 -197.97524 -197.97524 -2.8232202e-08 -1.4237068e-08 -9.6308161e-08 2.5848624e-08 -197.97524 0 Loop time of 21.0613 on 1 procs for 1277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -197.972000042 -197.975243848 -197.975243848 Force two-norm initial, final = 0.639814 6.23555e-09 Force max component initial, final = 0.595644 1.27775e-09 Final line search alpha, max atom move = 0.5 6.38873e-10 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.634 | 18.634 | 18.634 | 0.0 | 88.48 Neigh | 1.2085 | 1.2085 | 1.2085 | 0.0 | 5.74 Comm | 0.41288 | 0.41288 | 0.41288 | 0.0 | 1.96 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.00 Modify | 0.0026805 | 0.0026805 | 0.0026805 | 0.0 | 0.01 Other | | 0.8025 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 302 Dangerous builds = 213 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2855760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2855760 -198.05081 -198.05081 -23.781529 33.940022 33.053666 -138.33828 -198.05081 0 2855800 -198.05334 -198.05334 -15.736157 -27.021267 -0.81275674 -19.374449 -198.05334 0 2855900 -198.05377 -198.05377 -8.3461781 -2.9423261 -3.5617666 -18.534442 -198.05377 0 2856000 -198.05387 -198.05387 3.4645368 3.3902929 5.0331263 1.9701912 -198.05387 0 2856100 -198.05388 -198.05388 0.35428773 0.35196231 -0.18123311 0.89213401 -198.05388 0 2856200 -198.05388 -198.05388 0.2017382 0.060291625 0.11423048 0.43069251 -198.05388 0 2856300 -198.05388 -198.05388 0.034564204 0.09679314 0.099230718 -0.092331246 -198.05388 0 2856400 -198.05388 -198.05388 -0.021572424 -0.010230596 -0.0092072874 -0.04527939 -198.05388 0 2856500 -198.05388 -198.05388 -0.023968227 -0.087079376 -0.093503732 0.10867843 -198.05388 0 2856600 -198.05388 -198.05388 -0.018888397 -0.024643985 -0.024879692 -0.0071415144 -198.05388 0 2856700 -198.05388 -198.05388 0.056864736 0.064938052 0.033510667 0.072145489 -198.05388 0 2856800 -198.05388 -198.05388 0.0073204594 0.0050008751 0.0023586765 0.014601827 -198.05388 0 2856850 -198.05388 -198.05388 -0.008040405 -0.0030141673 -0.0041502086 -0.016956839 -198.05388 0 Loop time of 17.8789 on 1 procs for 1090 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.050807361 -198.053883996 -198.053883996 Force two-norm initial, final = 0.60629 7.24719e-05 Force max component initial, final = 0.563987 6.91543e-05 Final line search alpha, max atom move = 1 6.91543e-05 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.856 | 15.856 | 15.856 | 0.0 | 88.69 Neigh | 0.86195 | 0.86195 | 0.86195 | 0.0 | 4.82 Comm | 0.34025 | 0.34025 | 0.34025 | 0.0 | 1.90 Output | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.00 Modify | 0.0023038 | 0.0023038 | 0.0023038 | 0.0 | 0.01 Other | | 0.8176 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43198 ave 43198 max 43198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43198 Ave neighs/atom = 372.397 Neighbor list builds = 247 Dangerous builds = 163 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2856850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2856850 -198.12428 -198.12428 -23.349935 20.23529 38.34561 -128.6307 -198.12428 0 2856900 -198.12661 -198.12661 13.700291 14.892501 10.511387 15.696984 -198.12661 0 2857000 -198.12689 -198.12689 -2.0745077 -0.67112053 4.0283574 -9.5807599 -198.12689 0 2857100 -198.12695 -198.12695 3.1930675 5.9234645 3.1509296 0.50480843 -198.12695 0 2857200 -198.12697 -198.12697 0.38929952 0.61885013 -0.15135686 0.7004053 -198.12697 0 2857300 -198.12697 -198.12697 0.34450768 0.26422946 0.30015089 0.46914268 -198.12697 0 2857400 -198.12697 -198.12697 0.27368719 0.48116744 0.44837991 -0.10848579 -198.12697 0 2857500 -198.12698 -198.12698 -0.12955343 -0.05986595 -0.21650734 -0.112287 -198.12698 0 2857600 -198.12698 -198.12698 0.14748246 0.082741553 0.1436739 0.21603192 -198.12698 0 2857700 -198.12698 -198.12698 0.011660792 0.037636045 0.1217715 -0.12442517 -198.12698 0 2857800 -198.12698 -198.12698 -0.15029355 -0.13469207 -0.12360452 -0.19258405 -198.12698 0 2857900 -198.12698 -198.12698 0.012954382 0.057943381 -0.0095163642 -0.0095638701 -198.12698 0 2858000 -198.12698 -198.12698 0.0015915229 0.00076653494 0.0023533054 0.0016547283 -198.12698 0 2858100 -198.12698 -198.12698 -3.4273507e-05 6.8926148e-06 -0.00013224438 2.2531241e-05 -198.12698 0 2858200 -198.12698 -198.12698 -9.0092385e-09 -2.1378504e-07 2.9108168e-07 -1.0432436e-07 -198.12698 0 2858300 -198.12698 -198.12698 -2.2620502e-08 -1.8935907e-08 -2.2694915e-08 -2.6230685e-08 -198.12698 0 2858400 -198.12698 -198.12698 5.9379308e-11 1.1006779e-10 9.9962667e-11 -3.1892534e-11 -198.12698 0 2858500 -198.12698 -198.12698 -8.7829121e-11 3.1080532e-10 -2.0200973e-11 -5.5409171e-10 -198.12698 0 2858518 -198.12698 -198.12698 1.0708705e-09 4.0372003e-10 2.1149249e-10 2.5973991e-09 -198.12698 0 Loop time of 26.9926 on 1 procs for 1668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.124281629 -198.12697646 -198.12697646 Force two-norm initial, final = 0.562746 1.11359e-11 Force max component initial, final = 0.524343 1.0591e-11 Final line search alpha, max atom move = 1 1.0591e-11 Iterations, force evaluations = 1668 3335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.153 | 24.153 | 24.153 | 0.0 | 89.48 Neigh | 1.3731 | 1.3731 | 1.3731 | 0.0 | 5.09 Comm | 0.46712 | 0.46712 | 0.46712 | 0.0 | 1.73 Output | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.00 Modify | 0.011667 | 0.011667 | 0.011667 | 0.0 | 0.04 Other | | 0.9873 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7102 ave 7102 max 7102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 340 Dangerous builds = 247 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2858518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2858518 -198.18854 -198.18854 -18.188584 6.2468007 44.187592 -105.00015 -198.18854 0 2858600 -198.19037 -198.19037 6.8435433 6.9887946 11.380193 2.1616426 -198.19037 0 2858700 -198.19052 -198.19052 0.45904211 0.40968863 -0.5314835 1.4989212 -198.19052 0 2858800 -198.19056 -198.19056 1.4673872 4.1338098 1.7829459 -1.514594 -198.19056 0 2858900 -198.19058 -198.19058 -0.24717764 0.55842843 0.20757553 -1.5075369 -198.19058 0 2859000 -198.19058 -198.19058 0.20915479 0.35198213 0.41673294 -0.1412507 -198.19058 0 2859100 -198.19058 -198.19058 0.073360763 0.16228083 0.15231928 -0.094517822 -198.19058 0 2859200 -198.19058 -198.19058 0.17292676 0.329083 0.31288923 -0.12319197 -198.19058 0 2859300 -198.19058 -198.19058 -0.0075404974 0.10291821 0.12029518 -0.24583488 -198.19058 0 2859400 -198.19058 -198.19058 0.027619117 0.034495245 0.034453617 0.01390849 -198.19058 0 2859500 -198.19058 -198.19058 0.0075513732 0.0050682107 0.02012178 -0.0025358714 -198.19058 0 2859600 -198.19058 -198.19058 0.014777711 0.0035537348 0.0094820211 0.031297376 -198.19058 0 2859700 -198.19058 -198.19058 0.01471679 0.020196163 0.00062172661 0.02333248 -198.19058 0 2859800 -198.19058 -198.19058 0.005236522 0.012982116 0.0022610985 0.00046635115 -198.19058 0 2859900 -198.19058 -198.19058 0.00292399 0.0059839585 0.0044232681 -0.0016352566 -198.19058 0 2860000 -198.19058 -198.19058 -0.00010235041 0.0013610939 0.00048545762 -0.0021536028 -198.19058 0 2860100 -198.19058 -198.19058 8.1132121e-08 7.6327617e-08 7.0512035e-08 9.655671e-08 -198.19058 0 2860200 -198.19058 -198.19058 3.6087515e-09 6.4631959e-09 1.7487154e-09 2.6143432e-09 -198.19058 0 2860299 -198.19058 -198.19058 -1.3536813e-10 -2.5499621e-10 3.0837752e-10 -4.5948569e-10 -198.19058 0 Loop time of 29.1581 on 1 procs for 1781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.188539479 -198.190577998 -198.190577998 Force two-norm initial, final = 0.473425 5.11264e-12 Force max component initial, final = 0.427928 1.87312e-12 Final line search alpha, max atom move = 1 1.87312e-12 Iterations, force evaluations = 1781 3562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.57 | 25.57 | 25.57 | 0.0 | 87.69 Neigh | 1.7295 | 1.7295 | 1.7295 | 0.0 | 5.93 Comm | 0.54402 | 0.54402 | 0.54402 | 0.0 | 1.87 Output | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.00 Modify | 0.011963 | 0.011963 | 0.011963 | 0.0 | 0.04 Other | | 1.302 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 423 Dangerous builds = 320 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2860299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2860299 -198.23998 -198.23998 -13.533607 -9.2380424 50.620283 -81.983062 -198.23998 0 2860300 -198.24009 -198.24009 -1.5279297 -15.563348 11.725592 -0.74603312 -198.24009 0 2860400 -198.24122 -198.24122 1.3921443 0.48154592 5.3587862 -1.6638993 -198.24122 0 2860500 -198.24127 -198.24127 -0.085553057 0.37838472 0.2537843 -0.88882818 -198.24127 0 2860600 -198.24128 -198.24128 0.016864487 -0.24070629 0.080982835 0.21031692 -198.24128 0 2860700 -198.24128 -198.24128 0.39776891 0.68079063 0.39545538 0.11706073 -198.24128 0 2860800 -198.24128 -198.24128 0.14617892 0.1989749 0.21740019 0.022161652 -198.24128 0 2860900 -198.24128 -198.24128 0.093575089 0.20004874 0.20085924 -0.12018271 -198.24128 0 2861000 -198.24128 -198.24128 0.029076132 0.05535763 0.059601484 -0.027730718 -198.24128 0 2861100 -198.24128 -198.24128 0.021325525 0.025205011 0.032787197 0.0059843662 -198.24128 0 2861200 -198.24128 -198.24128 -0.0037853955 0.0097061419 -0.017319261 -0.0037430679 -198.24128 0 2861300 -198.24128 -198.24128 -0.0036241087 0.0033250441 -0.010235363 -0.0039620071 -198.24128 0 2861400 -198.24128 -198.24128 -0.00039032423 0.002371457 -0.00056502291 -0.0029774068 -198.24128 0 2861500 -198.24128 -198.24128 -5.9535789e-08 -1.1759316e-07 -1.6547806e-07 1.0446385e-07 -198.24128 0 2861600 -198.24128 -198.24128 -1.5116427e-08 -6.1450966e-09 -2.4135215e-08 -1.5068968e-08 -198.24128 0 2861616 -198.24128 -198.24128 -5.5763819e-08 -3.4780567e-08 -4.917333e-08 -8.3337559e-08 -198.24128 0 Loop time of 21.2199 on 1 procs for 1317 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.239984373 -198.241280232 -198.241280232 Force two-norm initial, final = 0.400803 4.23549e-10 Force max component initial, final = 0.334059 3.39653e-10 Final line search alpha, max atom move = 1 3.39653e-10 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.151 | 19.151 | 19.151 | 0.0 | 90.25 Neigh | 0.92027 | 0.92027 | 0.92027 | 0.0 | 4.34 Comm | 0.36747 | 0.36747 | 0.36747 | 0.0 | 1.73 Output | 0.00063801 | 0.00063801 | 0.00063801 | 0.0 | 0.00 Modify | 0.010986 | 0.010986 | 0.010986 | 0.0 | 0.05 Other | | 0.7691 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 226 Dangerous builds = 159 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2861616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2861616 -198.27618 -198.27618 -7.1656992 -25.852148 60.814785 -56.459735 -198.27618 0 2861700 -198.27682 -198.27682 0.35724451 -1.1879327 0.75876574 1.5009005 -198.27682 0 2861800 -198.27685 -198.27685 -0.97973364 -0.90839331 -1.247733 -0.78307463 -198.27685 0 2861900 -198.27685 -198.27685 0.21353442 0.076889784 0.069251188 0.4944623 -198.27685 0 2862000 -198.27685 -198.27685 -0.49666945 -0.84359598 -0.63930573 -0.0071066465 -198.27685 0 2862100 -198.27685 -198.27685 0.19920444 0.21748908 -0.12491735 0.50504159 -198.27685 0 2862200 -198.27685 -198.27685 0.1474367 0.26495658 0.28076442 -0.1034109 -198.27685 0 2862300 -198.27685 -198.27685 0.16789505 0.28866469 0.28529591 -0.070275463 -198.27685 0 2862400 -198.27685 -198.27685 0.16411551 0.30546622 0.27015246 -0.083272142 -198.27685 0 2862500 -198.27685 -198.27685 0.039675297 0.10227927 0.12198063 -0.10523401 -198.27685 0 2862600 -198.27685 -198.27685 0.14680388 0.10460032 0.11228614 0.22352518 -198.27685 0 2862700 -198.27685 -198.27685 -0.058136414 -0.050572432 -0.020667375 -0.10316944 -198.27685 0 2862800 -198.27685 -198.27685 -0.058556734 -0.011171131 -0.0026128484 -0.16188622 -198.27685 0 2862900 -198.27685 -198.27685 -0.030427125 -0.12451673 -0.011022594 0.044257952 -198.27685 0 2863000 -198.27685 -198.27685 0.18379906 0.089663471 0.14019326 0.32154046 -198.27685 0 2863100 -198.27685 -198.27685 0.15310669 0.13566137 0.089603273 0.23405543 -198.27685 0 2863200 -198.27685 -198.27685 0.096384208 0.052644793 0.074916346 0.16159148 -198.27685 0 2863300 -198.27685 -198.27685 0.023998216 0.02475051 0.02423432 0.023009818 -198.27685 0 2863400 -198.27685 -198.27685 -0.0077006266 -0.0016603156 -0.0019169183 -0.019524646 -198.27685 0 2863500 -198.27685 -198.27685 -0.06019682 -0.057112584 -0.035196337 -0.08828154 -198.27685 0 2863600 -198.27685 -198.27685 -0.051261436 -0.04079174 0.026873681 -0.13986625 -198.27685 0 2863700 -198.27685 -198.27685 0.010808502 0.01140472 0.011321217 0.0096995683 -198.27685 0 2863800 -198.27685 -198.27685 0.011233047 0.00921913 0.0092592586 0.015220751 -198.27685 0 2863886 -198.27685 -198.27685 -0.00036136573 -9.11296e-05 -4.9670204e-05 -0.00094329738 -198.27685 0 Loop time of 35.4029 on 1 procs for 2270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.276180693 -198.276851895 -198.276851895 Force two-norm initial, final = 0.357658 5.63305e-06 Force max component initial, final = 0.247773 3.84383e-06 Final line search alpha, max atom move = 0.5 1.92191e-06 Iterations, force evaluations = 2270 4540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.645 | 32.645 | 32.645 | 0.0 | 92.21 Neigh | 0.67002 | 0.67002 | 0.67002 | 0.0 | 1.89 Comm | 0.54248 | 0.54248 | 0.54248 | 0.0 | 1.53 Output | 0.0010297 | 0.0010297 | 0.0010297 | 0.0 | 0.00 Modify | 0.012563 | 0.012563 | 0.012563 | 0.0 | 0.04 Other | | 1.532 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7113 ave 7113 max 7113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 164 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 : 2863886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2863886 -198.29655 -198.29655 -1.2070633 -39.396488 64.594425 -28.819126 -198.29655 0 2863900 -198.29678 -198.29678 -5.0256093 4.5643039 -3.7253663 -15.915766 -198.29678 0 2864000 -198.29682 -198.29682 1.0651342 -0.49957866 0.9064967 2.7884846 -198.29682 0 2864100 -198.29683 -198.29683 0.11204892 0.2265376 0.35209252 -0.24248336 -198.29683 0 2864200 -198.29683 -198.29683 0.15040904 0.10025864 0.16580392 0.18516456 -198.29683 0 2864300 -198.29683 -198.29683 -0.26223745 -0.37774883 -0.37163629 -0.03732723 -198.29683 0 2864400 -198.29683 -198.29683 -0.00043060167 -0.011451703 -0.010867856 0.021027755 -198.29683 0 2864500 -198.29683 -198.29683 -0.0327479 0.11402621 -0.08394307 -0.12832684 -198.29683 0 2864538 -198.29683 -198.29683 -0.0017695383 -0.0082251088 -0.0082650676 0.011181562 -198.29683 0 Loop time of 10.5024 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.296553848 -198.296828882 -198.296828882 Force two-norm initial, final = 0.33105 7.32258e-05 Force max component initial, final = 0.263144 4.55555e-05 Final line search alpha, max atom move = 1 4.55555e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4275 | 9.4275 | 9.4275 | 0.0 | 89.76 Neigh | 0.53348 | 0.53348 | 0.53348 | 0.0 | 5.08 Comm | 0.17237 | 0.17237 | 0.17237 | 0.0 | 1.64 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.02172 | 0.02172 | 0.02172 | 0.0 | 0.21 Other | | 0.347 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 124 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 : 2864538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2864538 -198.30222 -198.30222 2.8728023 -53.081836 63.64761 -1.9473672 -198.30222 0 2864600 -198.30232 -198.30232 -0.062257606 -0.99375423 0.48772586 0.31925556 -198.30232 0 2864700 -198.30232 -198.30232 -0.49671642 -0.63612524 -0.72922733 -0.12479668 -198.30232 0 2864800 -198.30232 -198.30232 0.09583937 0.062033312 0.11210572 0.11337908 -198.30232 0 2864900 -198.30232 -198.30232 -0.056257111 -0.10962014 -0.0043074476 -0.054843748 -198.30232 0 2865000 -198.30232 -198.30232 -0.062303029 -0.16237664 -0.15365768 0.12912523 -198.30232 0 2865100 -198.30232 -198.30232 -0.011169995 0.006888592 0.0052919852 -0.045690562 -198.30232 0 2865200 -198.30232 -198.30232 -0.030071923 -0.0076072007 -0.0096148346 -0.072993733 -198.30232 0 2865300 -198.30232 -198.30232 -0.042888821 -0.04919455 -0.056445945 -0.02302597 -198.30232 0 2865400 -198.30232 -198.30232 -0.0083285247 -0.013975264 -0.013543814 0.0025335031 -198.30232 0 2865500 -198.30232 -198.30232 -0.0089962366 -0.0161409 -0.01550028 0.0046524703 -198.30232 0 2865600 -198.30232 -198.30232 0.0043463461 -0.0052995101 -0.0052289616 0.02356751 -198.30232 0 2865700 -198.30232 -198.30232 0.0034462542 0.0019201253 0.0022183877 0.0062002496 -198.30232 0 2865722 -198.30232 -198.30232 0.0029391822 0.0042674867 0.0047843071 -0.00023424713 -198.30232 0 Loop time of 18.1181 on 1 procs for 1184 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.302221037 -198.302324344 -198.302324344 Force two-norm initial, final = 0.337801 2.86081e-05 Force max component initial, final = 0.259265 1.94813e-05 Final line search alpha, max atom move = 1 1.94813e-05 Iterations, force evaluations = 1184 2368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.1 | 17.1 | 17.1 | 0.0 | 94.38 Neigh | 0.041366 | 0.041366 | 0.041366 | 0.0 | 0.23 Comm | 0.20165 | 0.20165 | 0.20165 | 0.0 | 1.11 Output | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.00 Modify | 0.010586 | 0.010586 | 0.010586 | 0.0 | 0.06 Other | | 0.7637 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2865722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2865722 -198.29604 -198.29604 -2.9555402 -69.999827 56.991049 4.1421568 -198.29604 0 2865800 -198.29616 -198.29616 0.060578618 0.096377777 0.10895279 -0.023594716 -198.29616 0 2865900 -198.29616 -198.29616 0.0020511832 0.014555518 -0.0059165071 -0.0024854613 -198.29616 0 2866000 -198.29616 -198.29616 0.013338299 0.024613204 0.016929792 -0.0015280994 -198.29616 0 2866100 -198.29616 -198.29616 -0.036414801 0.037747737 -0.032971236 -0.1140209 -198.29616 0 2866200 -198.29616 -198.29616 -0.0055998836 -0.017508776 -0.0029670629 0.0036761888 -198.29616 0 2866300 -198.29616 -198.29616 -0.00033269333 -0.00082808445 -0.0010153636 0.00084536805 -198.29616 0 2866400 -198.29616 -198.29616 -0.0004043058 -0.0005876168 -0.0027239703 0.0020986697 -198.29616 0 2866500 -198.29616 -198.29616 -0.00014806777 -0.00033446957 -0.00013856291 2.8829158e-05 -198.29616 0 2866524 -198.29616 -198.29616 -0.00018731585 -0.00026718855 -0.00028497628 -9.7827298e-06 -198.29616 0 Loop time of 12.3074 on 1 procs for 802 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.29603683 -198.296158264 -198.296158264 Force two-norm initial, final = 0.368212 1.81385e-06 Force max component initial, final = 0.285144 1.16038e-06 Final line search alpha, max atom move = 1 1.16038e-06 Iterations, force evaluations = 802 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.692 | 11.692 | 11.692 | 0.0 | 95.00 Neigh | 0.045276 | 0.045276 | 0.045276 | 0.0 | 0.37 Comm | 0.14765 | 0.14765 | 0.14765 | 0.0 | 1.20 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0017197 | 0.0017197 | 0.0017197 | 0.0 | 0.01 Other | | 0.4204 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 2866524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2866524 -198.28115 -198.28115 0.091236357 -71.842674 52.321204 19.79518 -198.28115 0 2866600 -198.28134 -198.28134 -0.098648081 -0.00026860746 0.19052324 -0.48619888 -198.28134 0 2866700 -198.28134 -198.28134 0.32241657 0.54148468 0.46778881 -0.042023775 -198.28134 0 2866800 -198.28135 -198.28135 0.21471994 0.3727153 0.36303892 -0.091594406 -198.28135 0 2866900 -198.28135 -198.28135 -0.039879066 -0.062298723 -0.079653896 0.022315421 -198.28135 0 2867000 -198.28135 -198.28135 -0.0045148367 -0.024650649 -0.048625132 0.059731271 -198.28135 0 2867100 -198.28135 -198.28135 -8.9151126e-05 -0.0013882801 -0.0014602617 0.0025810884 -198.28135 0 2867200 -198.28135 -198.28135 -2.3710194e-05 -0.001531532 7.3671324e-05 0.00138673 -198.28135 0 2867300 -198.28135 -198.28135 1.1946773e-05 1.9136548e-05 -3.5965901e-05 5.2669671e-05 -198.28135 0 2867400 -198.28135 -198.28135 9.919597e-08 1.3077701e-07 1.1628498e-07 5.0525918e-08 -198.28135 0 2867500 -198.28135 -198.28135 2.6688331e-10 6.3460679e-10 4.1718989e-10 -2.5114676e-10 -198.28135 0 2867549 -198.28135 -198.28135 -2.8738382e-10 -2.9256188e-10 -3.8923432e-10 -1.8035526e-10 -198.28135 0 Loop time of 15.9205 on 1 procs for 1025 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.281147585 -198.281345637 -198.281345637 Force two-norm initial, final = 0.371518 5.41434e-12 Force max component initial, final = 0.292644 1.61987e-12 Final line search alpha, max atom move = 1 1.61987e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.048 | 15.048 | 15.048 | 0.0 | 94.52 Neigh | 0.11646 | 0.11646 | 0.11646 | 0.0 | 0.73 Comm | 0.22465 | 0.22465 | 0.22465 | 0.0 | 1.41 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.0022316 | 0.0022316 | 0.0022316 | 0.0 | 0.01 Other | | 0.5284 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 2867549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2867549 -198.26118 -198.26118 4.3542171 -67.211525 50.262687 30.011489 -198.26118 0 2867600 -198.26144 -198.26144 2.1501053 2.5750398 5.135206 -1.2599301 -198.26144 0 2867700 -198.26145 -198.26145 0.026636992 -0.12591324 -0.18235796 0.38818218 -198.26145 0 2867800 -198.26145 -198.26145 -0.10512843 -0.17873523 -0.076667565 -0.059982509 -198.26145 0 2867900 -198.26145 -198.26145 0.033185797 0.031991 0.045796342 0.021770049 -198.26145 0 2868000 -198.26145 -198.26145 0.056792984 0.020269831 -0.051920831 0.20202995 -198.26145 0 2868100 -198.26145 -198.26145 -0.042134904 -0.045898258 -0.069741196 -0.010765258 -198.26145 0 2868200 -198.26145 -198.26145 0.0017481679 0.0022664415 0.0016813358 0.0012967265 -198.26145 0 2868300 -198.26145 -198.26145 -0.0035469537 -0.0030958262 -0.0020472206 -0.0054978145 -198.26145 0 2868400 -198.26145 -198.26145 1.571813e-06 1.5501556e-06 1.6530182e-06 1.5122651e-06 -198.26145 0 2868500 -198.26145 -198.26145 -4.6424326e-08 -8.0627859e-08 -8.0583868e-09 -5.0586733e-08 -198.26145 0 2868600 -198.26145 -198.26145 -3.3357847e-09 1.6408108e-09 -4.7785681e-09 -6.8695969e-09 -198.26145 0 2868629 -198.26145 -198.26145 1.998005e-10 7.8364534e-10 6.2206018e-10 -8.0630403e-10 -198.26145 0 Loop time of 17.0775 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.261176372 -198.261452336 -198.261452336 Force two-norm initial, final = 0.364214 2.40185e-11 Force max component initial, final = 0.273779 6.16238e-12 Final line search alpha, max atom move = 1 6.16238e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.707 | 15.707 | 15.707 | 0.0 | 91.97 Neigh | 0.46574 | 0.46574 | 0.46574 | 0.0 | 2.73 Comm | 0.17439 | 0.17439 | 0.17439 | 0.0 | 1.02 Output | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.00 Modify | 0.0023723 | 0.0023723 | 0.0023723 | 0.0 | 0.01 Other | | 0.728 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 104 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2868629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2868629 -198.23973 -198.23973 6.4388595 -58.608916 41.613036 36.312459 -198.23973 0 2868700 -198.24001 -198.24001 3.4110174 6.895652 2.5317681 0.80563216 -198.24001 0 2868800 -198.24002 -198.24002 -0.081242412 -0.11639832 -0.20088032 0.073551406 -198.24002 0 2868900 -198.24002 -198.24002 -0.0030962594 -0.0040194591 -0.0062158971 0.00094657807 -198.24002 0 2869000 -198.24002 -198.24002 0.069143563 0.06968323 0.023644338 0.11410312 -198.24002 0 2869100 -198.24002 -198.24002 0.00062701014 0.0043108563 -0.001713257 -0.0007165688 -198.24002 0 2869200 -198.24002 -198.24002 0.0040118006 0.0014064221 0.0065098031 0.0041191767 -198.24002 0 2869300 -198.24002 -198.24002 0.0011087596 0.00043457199 0.0014878419 0.0014038651 -198.24002 0 2869371 -198.24002 -198.24002 2.3531012e-07 -4.6860949e-06 -3.7627277e-06 9.154753e-06 -198.24002 0 Loop time of 11.6717 on 1 procs for 742 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.239726769 -198.240017357 -198.240017357 Force two-norm initial, final = 0.329524 1.96897e-07 Force max component initial, final = 0.238746 5.17259e-08 Final line search alpha, max atom move = 0.5 2.58629e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 93.09 Neigh | 0.21214 | 0.21214 | 0.21214 | 0.0 | 1.82 Comm | 0.16038 | 0.16038 | 0.16038 | 0.0 | 1.37 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.0016093 | 0.0016093 | 0.0016093 | 0.0 | 0.01 Other | | 0.4316 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 60 Dangerous builds = 43 All done Total wall time: 20:06:03 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.08347 6.08347 6.08347 Created orthogonal box = (0 0 0) to (7.4507 4.30166 203.713) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.93426 8.60332 10.5369 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.4319 ghost atom cutoff = 17.4319 binsize = 8.71595, bins = 1 1 24 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) = 4.441 | 4.441 | 4.441 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -197.68549 -197.68549 190.77552 -267.68748 -267.68748 1107.7015 -197.68549 0 100 -197.90354 -197.90354 3.3713526 18.115456 18.115456 -26.116854 -197.90354 0 200 -197.90647 -197.90647 24.644021 31.651107 31.651107 10.629847 -197.90647 0 300 -197.90783 -197.90783 5.2727755 9.7376187 9.7376187 -3.6569108 -197.90783 0 400 -197.90945 -197.90945 -2.6925429 -16.061791 -16.061791 24.045953 -197.90945 0 500 -197.90979 -197.90979 9.4780919 3.8585626 3.8585626 20.717151 -197.90979 0 600 -197.9101 -197.9101 7.5250846 2.9995555 2.9995555 16.576143 -197.9101 0 700 -197.91032 -197.91032 4.2031223 1.5142785 1.5142785 9.5808098 -197.91032 0 800 -197.91082 -197.91082 -0.18249056 -0.0095504661 -0.0095475716 -0.52837363 -197.91082 0 900 -197.91087 -197.91087 -1.9252761 -2.6091149 -2.6091067 -0.55760665 -197.91087 0 1000 -197.91088 -197.91088 0.16660755 -0.083026535 -0.083090799 0.66593999 -197.91088 0 1100 -198.0892 -198.0892 -14.082866 79.200948 59.126114 -180.57566 -198.0892 0 1200 -198.21117 -198.21117 -50.738263 -23.453493 -38.533683 -90.227613 -198.21117 0 1300 -198.24037 -198.24037 -0.26254591 -14.784805 -42.118601 56.115768 -198.24037 0 1400 -198.26303 -198.26303 29.136441 11.8987 8.2382914 67.272331 -198.26303 0 1500 -198.27827 -198.27827 17.050205 3.8825051 -3.1913814 50.459492 -198.27827 0 1600 -198.28414 -198.28414 9.4884336 18.845116 20.57617 -10.955985 -198.28414 0 1700 -198.28622 -198.28622 -3.0303112 -7.8300181 -20.528121 19.267206 -198.28622 0 1800 -198.29467 -198.29467 -12.124475 5.5199315 2.2588613 -44.152218 -198.29467 0 1900 -198.29694 -198.29694 38.096579 52.185166 32.59433 29.510242 -198.29694 0 2000 -198.2997 -198.2997 -0.07136354 -2.9604601 -6.6152014 9.3615709 -198.2997 0 2100 -198.30096 -198.30096 1.651866 -2.6521752 6.7657137 0.84205934 -198.30096 0 2200 -198.30135 -198.30135 6.2581226 0.64162939 3.2371177 14.895621 -198.30135 0 2300 -198.30376 -198.30376 -1.0526694 1.4243254 -15.370182 10.787848 -198.30376 0 2400 -198.30434 -198.30434 5.7680225 2.872108 9.6084956 4.8234639 -198.30434 0 2500 -198.30451 -198.30451 -0.86092489 -1.8199218 -0.98982474 0.22697186 -198.30451 0 2600 -198.30464 -198.30464 1.7920263 2.1012835 -0.87588702 4.1506825 -198.30464 0 2700 -198.30469 -198.30469 0.63298379 1.0616971 0.95344568 -0.11619144 -198.30469 0 2800 -198.30472 -198.30472 -0.18421943 -0.40658388 -0.60748797 0.46141355 -198.30472 0 2900 -198.30475 -198.30475 -2.1416955 -0.75332653 -3.2135891 -2.458171 -198.30475 0 3000 -198.30478 -198.30478 -1.7486186 -0.56817408 -2.8022051 -1.8754767 -198.30478 0 3100 -198.3048 -198.3048 -0.88968063 -0.9120634 -0.22724095 -1.5297375 -198.3048 0 3200 -198.30481 -198.30481 1.0211056 1.5222789 0.26472246 1.2763155 -198.30481 0 3300 -198.30483 -198.30483 0.37041559 -0.13633267 0.7984771 0.44910234 -198.30483 0 3400 -198.30484 -198.30484 0.7217222 0.24065733 0.0076507988 1.9168585 -198.30484 0 3500 -198.30485 -198.30485 0.027869544 -0.16498066 0.15032246 0.098266833 -198.30485 0 3600 -198.30486 -198.30486 0.12994345 0.49999736 1.0410679 -1.1512349 -198.30486 0 3700 -198.30487 -198.30487 0.084245691 0.72406081 0.16128363 -0.63260737 -198.30487 0 3800 -198.30488 -198.30488 0.44727277 0.084893013 0.41455151 0.84237379 -198.30488 0 3900 -198.30489 -198.30489 -0.32013258 -0.18437717 -0.71607533 -0.059945238 -198.30489 0 4000 -198.30489 -198.30489 0.40209005 0.36004248 0.45710335 0.38912433 -198.30489 0 4100 -198.30492 -198.30492 -0.25569961 -0.63095554 1.0580859 -1.1942292 -198.30492 0 4200 -198.30492 -198.30492 -0.36721103 0.73513298 -1.4634737 -0.37329234 -198.30492 0 4300 -198.30493 -198.30493 -1.4266315 0.95289157 -3.3275866 -1.9051994 -198.30493 0 4400 -198.30493 -198.30493 0.051798472 0.18831454 -0.044470012 0.011550883 -198.30493 0 4500 -198.30494 -198.30494 0.22422805 0.30121783 0.13003381 0.24143251 -198.30494 0 4600 -198.30494 -198.30494 -0.019678207 -0.044973983 0.37282063 -0.38688126 -198.30494 0 4700 -198.30494 -198.30494 -0.31839393 -0.87011765 -0.18737923 0.10231509 -198.30494 0 4800 -198.30495 -198.30495 0.19468624 -0.0030035424 0.1753343 0.41172795 -198.30495 0 4900 -198.30495 -198.30495 0.11214514 0.16523219 0.19974493 -0.028541709 -198.30495 0 5000 -198.30495 -198.30495 0.23473901 0.29968803 0.32311205 0.08141695 -198.30495 0 5002 -198.30495 -198.30495 -0.019470517 -0.019753427 -0.031568021 -0.0070901028 -198.30495 0 Loop time of 95.4127 on 1 procs for 5002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -197.685494949 -198.304951717 -198.304951718 Force two-norm initial, final = 4.94436 0.00048696 Force max component initial, final = 4.51403 0.000129043 Final line search alpha, max atom move = 1 0.000129043 Iterations, force evaluations = 5002 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.063 | 72.063 | 72.063 | 0.0 | 75.53 Neigh | 17.748 | 17.748 | 17.748 | 0.0 | 18.60 Comm | 2.4325 | 2.4325 | 2.4325 | 0.0 | 2.55 Output | 0.014583 | 0.014583 | 0.014583 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.154 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 4296 Dangerous builds = 3494 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 : 5002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5002 -198.28763 -198.28763 -18.656431 -553.2122 498.9539 -1.7109917 -198.28763 0 5100 -198.30158 -198.30158 1.3750444 1.3213231 -3.4208781 6.2246884 -198.30158 0 5200 -198.30185 -198.30185 -4.9170603 -2.8767663 -13.002529 1.1281143 -198.30185 0 5300 -198.30195 -198.30195 -0.002071529 -0.78469606 -5.7156529 6.4941344 -198.30195 0 5400 -198.30203 -198.30203 1.9298164 2.5018591 2.3049795 0.98261077 -198.30203 0 5500 -198.30209 -198.30209 3.4731488 3.1648162 2.2347472 5.019883 -198.30209 0 5600 -198.30215 -198.30215 -2.1016148 -5.3331635 6.4469006 -7.4185816 -198.30215 0 5700 -198.30222 -198.30222 -2.3296948 -4.2494703 -1.8173038 -0.92231035 -198.30222 0 5800 -198.30224 -198.30224 2.4731076 2.8530694 3.9443015 0.62195203 -198.30224 0 5900 -198.30226 -198.30226 -0.3188368 -2.3564631 -0.91345325 2.3134059 -198.30226 0 6000 -198.30227 -198.30227 -0.60103986 -1.027261 -1.0179365 0.24207786 -198.30227 0 6100 -198.30227 -198.30227 2.1489323 1.8340201 2.2620351 2.3507418 -198.30227 0 6200 -198.30229 -198.30229 -0.47445115 0.55619654 -0.28571235 -1.6938376 -198.30229 0 6300 -198.3023 -198.3023 0.70488863 -0.08802467 0.17319631 2.0294943 -198.3023 0 6400 -198.3023 -198.3023 1.2956062 0.68854146 0.73341656 2.4648605 -198.3023 0 6500 -198.30232 -198.30232 0.99732252 -1.9916472 4.8887739 0.09484082 -198.30232 0 6600 -198.30234 -198.30234 -0.92847153 0.14029418 -0.71837597 -2.2073328 -198.30234 0 6700 -198.30234 -198.30234 -1.1302588 -0.68363775 -0.58699491 -2.1201437 -198.30234 0 6800 -198.30234 -198.30234 0.3229374 0.26193123 0.2702033 0.43667766 -198.30234 0 6900 -198.30235 -198.30235 -0.17227305 -0.2068696 -0.20126066 -0.10868889 -198.30235 0 7000 -198.30235 -198.30235 0.037996986 0.2046889 0.080671092 -0.17136904 -198.30235 0 7100 -198.30235 -198.30235 0.32845703 0.49379611 0.27728746 0.21428753 -198.30235 0 7200 -198.30235 -198.30235 -0.073059642 -0.1068884 0.07792682 -0.19021735 -198.30235 0 7300 -198.30235 -198.30235 -0.22097617 -0.069239768 -0.084347268 -0.50934147 -198.30235 0 7400 -198.30235 -198.30235 0.21058938 0.28372786 0.25642103 0.091619259 -198.30235 0 7500 -198.30235 -198.30235 0.035599247 -0.16162525 0.091385603 0.17703739 -198.30235 0 7600 -198.30235 -198.30235 0.023165716 0.059864769 -0.067254133 0.076886512 -198.30235 0 7700 -198.30235 -198.30235 -0.073844057 -0.096724222 -0.10393151 -0.020876441 -198.30235 0 7800 -198.30235 -198.30235 -0.0048137161 0.0059075242 0.0069363471 -0.027285019 -198.30235 0 7900 -198.30235 -198.30235 0.02627643 0.055386149 0.014692055 0.0087510858 -198.30235 0 8000 -198.30235 -198.30235 0.016739711 0.016305719 0.023410983 0.010502432 -198.30235 0 8100 -198.30235 -198.30235 -0.00073092114 0.0064013993 0.0091809075 -0.01777507 -198.30235 0 8200 -198.30235 -198.30235 0.0067991107 -0.0079978205 -0.0055508769 0.033946029 -198.30235 0 8300 -198.30235 -198.30235 0.0077863986 -0.0015753038 -0.00068488187 0.025619381 -198.30235 0 8400 -198.30235 -198.30235 0.011712058 -0.0016749496 1.0281988e-05 0.036800843 -198.30235 0 8500 -198.30235 -198.30235 0.019526607 -0.004102119 -0.0016527305 0.06433467 -198.30235 0 8600 -198.30235 -198.30235 0.0087728614 -0.0039824913 0.012656208 0.017644868 -198.30235 0 8700 -198.30235 -198.30235 -0.0099175703 -0.0054475829 0.010404973 -0.034710101 -198.30235 0 8800 -198.30235 -198.30235 -0.068585205 -0.065410074 -0.053582816 -0.086762724 -198.30235 0 8900 -198.30235 -198.30235 0.0012273969 0.0019485745 0.0014399339 0.00029368232 -198.30235 0 9000 -198.30235 -198.30235 0.00085036516 -0.001781605 -0.0048101344 0.0091428349 -198.30235 0 9100 -198.30235 -198.30235 0.0011265098 -0.005775802 -0.0021186546 0.011273986 -198.30235 0 9200 -198.30235 -198.30235 0.0002610786 0.0015961788 0.00082392038 -0.0016368634 -198.30235 0 9218 -198.30235 -198.30235 -2.3732637e-06 2.072692e-05 -3.7448599e-05 9.6018875e-06 -198.30235 0 Loop time of 71.4296 on 1 procs for 4216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.287625874 -198.302350787 -198.302350787 Force two-norm initial, final = 3.03667 3.7583e-06 Force max component initial, final = 2.25447 5.67248e-07 Final line search alpha, max atom move = 0.5 2.83624e-07 Iterations, force evaluations = 4216 8430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.367 | 61.367 | 61.367 | 0.0 | 85.91 Neigh | 5.9833 | 5.9833 | 5.9833 | 0.0 | 8.38 Comm | 1.3382 | 1.3382 | 1.3382 | 0.0 | 1.87 Output | 0.0020676 | 0.0020676 | 0.0020676 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.739 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 1459 Dangerous builds = 1122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9218 -198.30221 -198.30221 0.025371825 -8.6811432 8.4734533 0.2838054 -198.30221 0 9300 -198.30221 -198.30221 0.062001657 0.029425717 0.017496669 0.13908258 -198.30221 0 9400 -198.30221 -198.30221 -0.022616966 -0.00033635973 -0.059613507 -0.0079010299 -198.30221 0 9500 -198.30221 -198.30221 0.015104486 0.01589113 0.018153971 0.011268358 -198.30221 0 9600 -198.30221 -198.30221 -0.0026325116 0.0019133085 0.0041571601 -0.013968003 -198.30221 0 9700 -198.30221 -198.30221 -0.0048795211 -0.00014950586 0.00025245268 -0.01474151 -198.30221 0 9800 -198.30221 -198.30221 -0.0033583743 0.00022449725 -0.0005084714 -0.0097911487 -198.30221 0 9900 -198.30221 -198.30221 -0.004095523 -0.00026483065 0.00022067506 -0.012242413 -198.30221 0 10000 -198.30221 -198.30221 0.0023955469 0.0037194279 0.0015712861 0.0018959267 -198.30221 0 10100 -198.30221 -198.30221 9.1952496e-05 7.7595644e-05 6.8519026e-05 0.00012974282 -198.30221 0 10115 -198.30221 -198.30221 4.8099755e-07 8.8625095e-06 -1.1190263e-05 3.7707458e-06 -198.30221 0 Loop time of 13.8209 on 1 procs for 897 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.302205507 -198.302207958 -198.302207958 Force two-norm initial, final = 0.0494346 2.68343e-07 Force max component initial, final = 0.0353626 6.45717e-08 Final line search alpha, max atom move = 0.5 3.22859e-08 Iterations, force evaluations = 897 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.014 | 13.014 | 13.014 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22331 | 0.22331 | 0.22331 | 0.0 | 1.62 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0021665 | 0.0021665 | 0.0021665 | 0.0 | 0.02 Other | | 0.5812 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10115 -198.30176 -198.30176 -2.4237992 -11.76714 8.8165944 -4.3208518 -198.30176 0 10200 -198.30176 -198.30176 0.14058301 0.15544541 0.2100195 0.056284119 -198.30176 0 10300 -198.30176 -198.30176 -0.069162182 -0.041381526 -0.053215435 -0.11288959 -198.30176 0 10400 -198.30176 -198.30176 -0.1336092 -0.089425464 0.0047675692 -0.3161697 -198.30176 0 10500 -198.30176 -198.30176 -0.076372106 -0.080273911 -0.088840522 -0.060001884 -198.30176 0 10600 -198.30176 -198.30176 -0.00091179265 -0.0016025058 -0.002970282 0.0018374098 -198.30176 0 10700 -198.30176 -198.30176 0.00030357734 0.00011382767 0.00011923038 0.00067767395 -198.30176 0 10800 -198.30176 -198.30176 3.8276327e-05 4.3523477e-05 4.5388167e-05 2.5917337e-05 -198.30176 0 10900 -198.30176 -198.30176 -4.7906035e-06 -4.7338552e-06 3.5828874e-06 -1.3220843e-05 -198.30176 0 11000 -198.30176 -198.30176 -3.0560287e-08 -2.2035087e-08 -5.7899181e-09 -6.3855855e-08 -198.30176 0 11065 -198.30176 -198.30176 1.9971563e-09 -2.3260427e-09 3.6706335e-09 4.6468782e-09 -198.30176 0 Loop time of 14.6705 on 1 procs for 950 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.301760413 -198.301764694 -198.301764694 Force two-norm initial, final = 0.0624339 2.63929e-11 Force max component initial, final = 0.0479334 1.8929e-11 Final line search alpha, max atom move = 1 1.8929e-11 Iterations, force evaluations = 950 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.748 | 13.748 | 13.748 | 0.0 | 93.71 Neigh | 0.021918 | 0.021918 | 0.021918 | 0.0 | 0.15 Comm | 0.22217 | 0.22217 | 0.22217 | 0.0 | 1.51 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.010484 | 0.010484 | 0.010484 | 0.0 | 0.07 Other | | 0.6673 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 11065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11065 -198.30102 -198.30102 0.20991671 -10.417974 9.7268439 1.3208806 -198.30102 0 11100 -198.30102 -198.30102 0.093326911 0.027991452 0.13013227 0.12185701 -198.30102 0 11200 -198.30102 -198.30102 -0.024220654 0.0099926695 0.0060053257 -0.088659957 -198.30102 0 11300 -198.30102 -198.30102 -0.003274174 -0.033850737 -0.003172157 0.027200372 -198.30102 0 11400 -198.30102 -198.30102 0.0012807663 -0.00034739027 0.0019334005 0.0022562888 -198.30102 0 11500 -198.30102 -198.30102 -1.3028031e-06 -8.2699824e-05 7.8623193e-05 1.682215e-07 -198.30102 0 11574 -198.30102 -198.30102 2.8769633e-09 -1.326155e-08 9.7113964e-09 1.2181043e-08 -198.30102 0 Loop time of 7.8692 on 1 procs for 509 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.301018022 -198.30102109 -198.30102109 Force two-norm initial, final = 0.0583222 2.0155e-09 Force max component initial, final = 0.0424365 4.27472e-10 Final line search alpha, max atom move = 0.5 2.13736e-10 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4249 | 7.4249 | 7.4249 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087891 | 0.087891 | 0.087891 | 0.0 | 1.12 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.013405 | 0.013405 | 0.013405 | 0.0 | 0.17 Other | | 0.3427 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11574 -198.29998 -198.29998 0.30890676 -10.573735 9.6746373 1.8258176 -198.29998 0 11600 -198.29998 -198.29998 0.022673851 -0.060004297 0.21436593 -0.08634008 -198.29998 0 11700 -198.29998 -198.29998 0.040887525 0.023173312 0.043361766 0.056127496 -198.29998 0 11800 -198.29998 -198.29998 0.0070465176 -0.0027413712 0.012108793 0.011772131 -198.29998 0 11833 -198.29998 -198.29998 -0.011230062 -0.008259136 -0.023128752 -0.0023022996 -198.29998 0 Loop time of 4.03371 on 1 procs for 259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.299979809 -198.299983156 -198.299983156 Force two-norm initial, final = 0.0588757 0.000123958 Force max component initial, final = 0.0430711 9.42071e-05 Final line search alpha, max atom move = 1 9.42071e-05 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7764 | 3.7764 | 3.7764 | 0.0 | 93.62 Neigh | 0.0028689 | 0.0028689 | 0.0028689 | 0.0 | 0.07 Comm | 0.073008 | 0.073008 | 0.073008 | 0.0 | 1.81 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.02 Other | | 0.1806 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 11833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11833 -198.29866 -198.29866 -0.11669134 -11.687081 9.1135938 2.2234134 -198.29866 0 11900 -198.29867 -198.29867 -0.00050902449 -0.018898627 -0.01450386 0.031875414 -198.29867 0 12000 -198.29867 -198.29867 0.013083311 0.05109321 0.010511887 -0.022355165 -198.29867 0 12065 -198.29867 -198.29867 0.0017778439 -0.0013240174 -0.0039631447 0.010620694 -198.29867 0 Loop time of 3.57465 on 1 procs for 232 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.298663171 -198.298666983 -198.298666983 Force two-norm initial, final = 0.0610793 4.7421e-05 Force max component initial, final = 0.0476063 4.3262e-05 Final line search alpha, max atom move = 1 4.3262e-05 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3729 | 3.3729 | 3.3729 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074728 | 0.074728 | 0.074728 | 0.0 | 2.09 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.02 Other | | 0.1264 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12065 -198.2971 -198.2971 -0.534324 -13.201774 9.4683221 2.1304796 -198.2971 0 12100 -198.2971 -198.2971 0.073306682 0.11452163 0.044425421 0.060972995 -198.2971 0 12200 -198.2971 -198.2971 -0.0070645566 -0.041999063 -0.033945935 0.054751328 -198.2971 0 12300 -198.2971 -198.2971 -0.0014012126 -0.001898984 0.00044136884 -0.0027460226 -198.2971 0 12400 -198.2971 -198.2971 -0.00023935943 -0.00027339104 -0.00022841154 -0.00021627569 -198.2971 0 12489 -198.2971 -198.2971 1.0907823e-08 -8.0546204e-07 -5.9698703e-07 1.4351725e-06 -198.2971 0 Loop time of 6.57064 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.297097131 -198.297101711 -198.297101711 Force two-norm initial, final = 0.0667834 2.06577e-08 Force max component initial, final = 0.0537762 5.84596e-09 Final line search alpha, max atom move = 0.5 2.92298e-09 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2139 | 6.2139 | 6.2139 | 0.0 | 94.57 Neigh | 0.015002 | 0.015002 | 0.015002 | 0.0 | 0.23 Comm | 0.073367 | 0.073367 | 0.073367 | 0.0 | 1.12 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.00 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.02 Other | | 0.2672 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 12489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12489 -198.29529 -198.29529 0.55414608 -10.956727 9.4497809 3.1693844 -198.29529 0 12500 -198.2953 -198.2953 0.0950753 0.242253 -0.96886288 1.0118358 -198.2953 0 12600 -198.2953 -198.2953 -0.044391509 -0.088525779 -0.029891282 -0.014757467 -198.2953 0 12700 -198.2953 -198.2953 -0.0010979075 0.0009028954 -0.00065801438 -0.0035386036 -198.2953 0 12800 -198.2953 -198.2953 0.0053439921 0.0024056555 0.013502451 0.0001238698 -198.2953 0 12900 -198.2953 -198.2953 1.804093e-05 -6.6679237e-06 4.1942127e-05 1.8848586e-05 -198.2953 0 13000 -198.2953 -198.2953 3.5002925e-07 2.3520082e-07 6.965344e-07 1.1835253e-07 -198.2953 0 13097 -198.2953 -198.2953 -2.6444153e-09 5.2587993e-09 -8.5743568e-09 -4.6176884e-09 -198.2953 0 Loop time of 9.42087 on 1 procs for 608 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.29529498 -198.295299469 -198.295299469 Force two-norm initial, final = 0.0603954 4.98379e-11 Force max component initial, final = 0.044631 3.49247e-11 Final line search alpha, max atom move = 1 3.49247e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8665 | 8.8665 | 8.8665 | 0.0 | 94.12 Neigh | 0.016731 | 0.016731 | 0.016731 | 0.0 | 0.18 Comm | 0.13406 | 0.13406 | 0.13406 | 0.0 | 1.42 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.017742 | 0.017742 | 0.017742 | 0.0 | 0.19 Other | | 0.3855 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13097 -198.29326 -198.29326 -0.89120284 -13.375688 9.267849 1.4342309 -198.29326 0 13100 -198.29327 -198.29327 0.018469678 -0.35684272 -0.099093623 0.51134538 -198.29327 0 13200 -198.29327 -198.29327 -0.083340921 -0.013858999 0.056317696 -0.29248146 -198.29327 0 13300 -198.29327 -198.29327 -0.01135571 -0.040126006 -0.0203347 0.026393577 -198.29327 0 13400 -198.29327 -198.29327 -0.014300961 -0.0082387425 0.024152889 -0.058817029 -198.29327 0 13500 -198.29327 -198.29327 0.00022753432 0.0034890725 -0.0033594912 0.00055302169 -198.29327 0 13600 -198.29327 -198.29327 0.0026270613 0.0053128265 0.0028209523 -0.00025259496 -198.29327 0 13700 -198.29327 -198.29327 0.002463646 0.0024981683 0.0014289594 0.0034638103 -198.29327 0 13800 -198.29327 -198.29327 -0.00026082262 0.0093825385 -0.0081516261 -0.0020133803 -198.29327 0 13847 -198.29327 -198.29327 6.7291859e-05 0.00072187796 0.00059333036 -0.0011133327 -198.29327 0 Loop time of 11.5945 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.293261565 -198.293266759 -198.293266759 Force two-norm initial, final = 0.0666053 6.12949e-06 Force max component initial, final = 0.0544846 4.53499e-06 Final line search alpha, max atom move = 1 4.53499e-06 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.98 | 10.98 | 10.98 | 0.0 | 94.70 Neigh | 0.023155 | 0.023155 | 0.023155 | 0.0 | 0.20 Comm | 0.16328 | 0.16328 | 0.16328 | 0.0 | 1.41 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0018594 | 0.0018594 | 0.0018594 | 0.0 | 0.02 Other | | 0.4258 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 13847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13847 -198.29103 -198.29103 0.68793222 -11.099903 9.2579819 3.9057175 -198.29103 0 13900 -198.29104 -198.29104 -0.33987489 -0.37798591 -0.33098454 -0.31065423 -198.29104 0 14000 -198.29104 -198.29104 0.011763803 0.014814604 -0.012838653 0.033315457 -198.29104 0 14100 -198.29104 -198.29104 0.00503427 0.0054509312 0.0061004872 0.0035513917 -198.29104 0 14200 -198.29104 -198.29104 5.842284e-06 -0.00012793457 0.00012681831 1.8643111e-05 -198.29104 0 14300 -198.29104 -198.29104 -6.0116667e-08 -6.0413598e-08 -5.1007986e-08 -6.8928416e-08 -198.29104 0 14400 -198.29104 -198.29104 6.1163685e-10 2.4927609e-09 -3.385285e-09 2.7274347e-09 -198.29104 0 14458 -198.29104 -198.29104 1.0659409e-09 3.326461e-09 -6.6174789e-10 5.3310962e-10 -198.29104 0 Loop time of 9.50489 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 = -198.291034 -198.291039339 -198.291039339 Force two-norm initial, final = 0.0610774 1.43061e-11 Force max component initial, final = 0.0452141 1.35509e-11 Final line search alpha, max atom move = 1 1.35509e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9337 | 8.9337 | 8.9337 | 0.0 | 93.99 Neigh | 0.0085888 | 0.0085888 | 0.0085888 | 0.0 | 0.09 Comm | 0.1047 | 0.1047 | 0.1047 | 0.0 | 1.10 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.0015042 | 0.0015042 | 0.0015042 | 0.0 | 0.02 Other | | 0.4561 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 14458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14458 -198.28861 -198.28861 -0.76871401 -11.338022 6.9179353 2.1139443 -198.28861 0 14500 -198.28861 -198.28861 -0.04622646 -0.13317401 0.064159725 -0.069665092 -198.28861 0 14600 -198.28861 -198.28861 0.013845449 0.015002156 0.033092524 -0.0065583318 -198.28861 0 14700 -198.28861 -198.28861 0.0038071761 0.0087378602 0.0038141402 -0.001130472 -198.28861 0 14800 -198.28861 -198.28861 -0.0033823156 -0.00035422265 -0.00060553039 -0.0091871937 -198.28861 0 14900 -198.28861 -198.28861 -0.0013991071 -0.0017092858 -0.0055335212 0.0030454858 -198.28861 0 14945 -198.28861 -198.28861 0.0019894682 -0.0012862782 -0.00065266639 0.0079073493 -198.28861 0 Loop time of 7.50752 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 = -198.288608881 -198.288613317 -198.288613317 Force two-norm initial, final = 0.0548873 3.62842e-05 Force max component initial, final = 0.0461843 3.22093e-05 Final line search alpha, max atom move = 1 3.22093e-05 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9969 | 6.9969 | 6.9969 | 0.0 | 93.20 Neigh | 0.0028481 | 0.0028481 | 0.0028481 | 0.0 | 0.04 Comm | 0.12767 | 0.12767 | 0.12767 | 0.0 | 1.70 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0011857 | 0.0011857 | 0.0011857 | 0.0 | 0.02 Other | | 0.3787 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43206 ave 43206 max 43206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43206 Ave neighs/atom = 372.466 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 : 14945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14945 -198.286 -198.286 0.81550205 -11.135219 9.0179588 4.5637666 -198.286 0 15000 -198.28601 -198.28601 -0.0075043935 0.014286661 0.0058168012 -0.042616643 -198.28601 0 15100 -198.28601 -198.28601 0.04066893 0.039990713 0.038570582 0.043445495 -198.28601 0 15200 -198.28601 -198.28601 0.0012874335 0.0011321256 0.001151697 0.001578478 -198.28601 0 15300 -198.28601 -198.28601 4.3919312e-07 1.1032573e-06 -1.4510076e-07 3.5942279e-07 -198.28601 0 15400 -198.28601 -198.28601 8.7780633e-08 -4.5745058e-07 1.2496596e-07 5.9582652e-07 -198.28601 0 15479 -198.28601 -198.28601 -6.4072087e-09 -2.6446843e-08 6.1653814e-08 -5.4428597e-08 -198.28601 0 Loop time of 8.28261 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 = -198.286003753 -198.286009919 -198.286009919 Force two-norm initial, final = 0.0613742 3.7818e-10 Force max component initial, final = 0.0453579 2.51126e-10 Final line search alpha, max atom move = 1 2.51126e-10 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8464 | 7.8464 | 7.8464 | 0.0 | 94.73 Neigh | 0.011446 | 0.011446 | 0.011446 | 0.0 | 0.14 Comm | 0.10681 | 0.10681 | 0.10681 | 0.0 | 1.29 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.001327 | 0.001327 | 0.001327 | 0.0 | 0.02 Other | | 0.3164 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 15479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15479 -198.28325 -198.28325 -0.662115 -12.131641 7.4531341 2.6921619 -198.28325 0 15500 -198.28325 -198.28325 -0.10619825 0.012794394 0.017916088 -0.34930525 -198.28325 0 15600 -198.28325 -198.28325 -0.069384764 -0.086265807 -0.063402048 -0.058486437 -198.28325 0 15700 -198.28325 -198.28325 0.00094101172 -0.0095334051 -0.012226477 0.024582917 -198.28325 0 15800 -198.28325 -198.28325 -0.0051759198 -0.0010645925 0.005405743 -0.01986891 -198.28325 0 15900 -198.28325 -198.28325 0.0030936085 0.02182872 0.0061864205 -0.018734315 -198.28325 0 16000 -198.28325 -198.28325 1.1001204e-05 -9.2536141e-05 5.5888525e-05 6.9651229e-05 -198.28325 0 16100 -198.28325 -198.28325 2.295437e-06 3.7783112e-06 1.0616163e-05 -7.5081629e-06 -198.28325 0 16200 -198.28325 -198.28325 1.221091e-07 1.0661205e-07 1.0881912e-07 1.5089612e-07 -198.28325 0 16264 -198.28325 -198.28325 6.3732825e-09 1.5101939e-09 1.365766e-08 3.9519941e-09 -198.28325 0 Loop time of 12.1608 on 1 procs for 785 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.283245495 -198.283251215 -198.283251215 Force two-norm initial, final = 0.0591533 7.83356e-11 Force max component initial, final = 0.049417 5.56299e-11 Final line search alpha, max atom move = 1 5.56299e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.444 | 11.444 | 11.444 | 0.0 | 94.11 Neigh | 0.0028431 | 0.0028431 | 0.0028431 | 0.0 | 0.02 Comm | 0.19918 | 0.19918 | 0.19918 | 0.0 | 1.64 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0019677 | 0.0019677 | 0.0019677 | 0.0 | 0.02 Other | | 0.512 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 16264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16264 -198.28034 -198.28034 0.91112923 -11.087776 8.7401319 5.0810316 -198.28034 0 16300 -198.28035 -198.28035 -0.48587805 0.31181465 -1.1849818 -0.58446706 -198.28035 0 16400 -198.28035 -198.28035 0.047327909 0.047773025 -0.025893238 0.12010394 -198.28035 0 16500 -198.28035 -198.28035 0.042465354 0.070012976 0.039415023 0.017968063 -198.28035 0 16600 -198.28035 -198.28035 0.031584604 0.020616914 0.0036231017 0.070513795 -198.28035 0 16700 -198.28035 -198.28035 -0.016758185 -0.014244068 -0.023657334 -0.012373153 -198.28035 0 16800 -198.28035 -198.28035 -0.014390679 -0.0063123461 -0.01767369 -0.019186001 -198.28035 0 16900 -198.28035 -198.28035 -0.0088075216 -0.011621009 -0.0074487237 -0.0073528322 -198.28035 0 17000 -198.28035 -198.28035 0.018468664 0.028066885 0.008036427 0.019302681 -198.28035 0 17100 -198.28035 -198.28035 0.0036773691 0.0015621508 0.0057837868 0.0036861696 -198.28035 0 17200 -198.28035 -198.28035 0.00012930413 0.0001607388 7.8488204e-05 0.00014868539 -198.28035 0 17271 -198.28035 -198.28035 -0.00035759103 -0.00053524326 -0.00015346928 -0.00038406054 -198.28035 0 Loop time of 15.6387 on 1 procs for 1007 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.280338917 -198.280345824 -198.280345824 Force two-norm initial, final = 0.0612671 2.78581e-06 Force max component initial, final = 0.0451647 2.18041e-06 Final line search alpha, max atom move = 1 2.18041e-06 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.729 | 14.729 | 14.729 | 0.0 | 94.18 Neigh | 0.027841 | 0.027841 | 0.027841 | 0.0 | 0.18 Comm | 0.18049 | 0.18049 | 0.18049 | 0.0 | 1.15 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.00262 | 0.00262 | 0.00262 | 0.0 | 0.02 Other | | 0.698 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 17271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17271 -198.2773 -198.2773 0.95738824 -11.030704 8.5924845 5.3103842 -198.2773 0 17300 -198.27731 -198.27731 -0.026010589 -0.12433979 0.27495677 -0.22864875 -198.27731 0 17400 -198.27731 -198.27731 -0.016456941 -0.018263001 -0.011769376 -0.019338448 -198.27731 0 17500 -198.27731 -198.27731 -0.00089145354 -0.011440489 -0.0042473489 0.013013478 -198.27731 0 17566 -198.27731 -198.27731 -3.5158977e-05 1.0579387e-05 5.5142029e-05 -0.00017119835 -198.27731 0 Loop time of 4.63141 on 1 procs for 295 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.277300357 -198.277307586 -198.277307586 Force two-norm initial, final = 0.0610852 7.38197e-07 Force max component initial, final = 0.0449326 6.97351e-07 Final line search alpha, max atom move = 1 6.97351e-07 Iterations, force evaluations = 295 590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2802 | 4.2802 | 4.2802 | 0.0 | 92.42 Neigh | 0.019663 | 0.019663 | 0.019663 | 0.0 | 0.42 Comm | 0.06426 | 0.06426 | 0.06426 | 0.0 | 1.39 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.02 Other | | 0.2665 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 17566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17566 -198.27415 -198.27415 0.99904057 -10.95259 8.4370458 5.5126664 -198.27415 0 17600 -198.27415 -198.27415 -0.002109792 -0.16513896 0.11128681 0.047522775 -198.27415 0 17700 -198.27415 -198.27415 0.13686435 0.00033157853 0.18443352 0.22582795 -198.27415 0 17787 -198.27415 -198.27415 0.00078881558 0.0049096923 -3.2886462e-05 -0.002510359 -198.27415 0 Loop time of 3.44441 on 1 procs for 221 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.27414519 -198.274152697 -198.274152697 Force two-norm initial, final = 0.0608012 2.82437e-05 Force max component initial, final = 0.0446147 2.00008e-05 Final line search alpha, max atom move = 1 2.00008e-05 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2251 | 3.2251 | 3.2251 | 0.0 | 93.63 Neigh | 0.033276 | 0.033276 | 0.033276 | 0.0 | 0.97 Comm | 0.046422 | 0.046422 | 0.046422 | 0.0 | 1.35 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.01 Other | | 0.1391 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 17787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17787 -198.27089 -198.27089 1.0359592 -10.85061 8.2734536 5.6850343 -198.27089 0 17800 -198.2709 -198.2709 -0.39474038 -0.66414574 0.25172265 -0.77179804 -198.2709 0 17900 -198.2709 -198.2709 0.28443239 0.26349942 0.31880143 0.27099632 -198.2709 0 18000 -198.2709 -198.2709 0.011323982 0.032264687 -0.00094609949 0.0026533601 -198.2709 0 18100 -198.2709 -198.2709 -0.00086786734 0.0083323082 -0.0056182114 -0.0053176989 -198.2709 0 18200 -198.2709 -198.2709 0.00022317915 0.0055956477 -0.0063692573 0.001443147 -198.2709 0 18300 -198.2709 -198.2709 0.00066130895 -0.0039915439 0.00069636271 0.005279108 -198.2709 0 18400 -198.2709 -198.2709 -0.0005118317 -0.004541325 0.0049905727 -0.0019847428 -198.2709 0 18500 -198.2709 -198.2709 -7.04965e-06 0.001035274 0.00086201698 -0.0019184399 -198.2709 0 18600 -198.2709 -198.2709 -1.0840194e-06 -1.1805468e-06 -9.894402e-07 -1.0820713e-06 -198.2709 0 18700 -198.2709 -198.2709 -2.1364856e-08 -6.3889127e-08 -5.580955e-08 5.5604109e-08 -198.2709 0 18800 -198.2709 -198.2709 4.7215452e-08 4.7604902e-08 4.8445286e-08 4.5596168e-08 -198.2709 0 18900 -198.2709 -198.2709 1.1835803e-08 2.1538124e-08 3.2840617e-09 1.0685223e-08 -198.2709 0 18929 -198.2709 -198.2709 -2.0176654e-08 -2.0527914e-08 -2.4569037e-08 -1.5433012e-08 -198.2709 0 Loop time of 17.6178 on 1 procs for 1142 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.270889416 -198.27089716 -198.27089716 Force two-norm initial, final = 0.0603976 1.47703e-10 Force max component initial, final = 0.0441997 1.00077e-10 Final line search alpha, max atom move = 1 1.00077e-10 Iterations, force evaluations = 1142 2283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.619 | 16.619 | 16.619 | 0.0 | 94.33 Neigh | 0.027608 | 0.027608 | 0.027608 | 0.0 | 0.16 Comm | 0.28301 | 0.28301 | 0.28301 | 0.0 | 1.61 Output | 0.00060654 | 0.00060654 | 0.00060654 | 0.0 | 0.00 Modify | 0.014745 | 0.014745 | 0.014745 | 0.0 | 0.08 Other | | 0.6724 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18929 -198.26755 -198.26755 1.0660953 -10.739395 8.1024197 5.8352617 -198.26755 0 19000 -198.26756 -198.26756 0.019007737 0.076110133 0.032119769 -0.051206691 -198.26756 0 19100 -198.26756 -198.26756 -0.11628135 -0.21260908 -0.11068727 -0.025547691 -198.26756 0 19200 -198.26756 -198.26756 0.00075328357 0.0098357799 0.00016912722 -0.0077450564 -198.26756 0 19300 -198.26756 -198.26756 0.010949431 0.016959539 0.0071243637 0.0087643896 -198.26756 0 19400 -198.26756 -198.26756 0.0001087987 0.00012118037 9.7561564e-05 0.00010765415 -198.26756 0 19500 -198.26756 -198.26756 7.8530168e-07 7.0423578e-07 8.1768156e-07 8.3398769e-07 -198.26756 0 19510 -198.26756 -198.26756 1.2537929e-06 -9.486584e-07 -1.6729642e-06 6.3830013e-06 -198.26756 0 Loop time of 8.93918 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.267548802 -198.267556732 -198.267556732 Force two-norm initial, final = 0.0599284 2.75712e-08 Force max component initial, final = 0.043747 2.60008e-08 Final line search alpha, max atom move = 1 2.60008e-08 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2762 | 8.2762 | 8.2762 | 0.0 | 92.58 Neigh | 0.06604 | 0.06604 | 0.06604 | 0.0 | 0.74 Comm | 0.15119 | 0.15119 | 0.15119 | 0.0 | 1.69 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0012789 | 0.0012789 | 0.0012789 | 0.0 | 0.01 Other | | 0.4442 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 19510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19510 -198.26415 -198.26415 -0.94507068 -11.159278 7.4473042 0.87676198 -198.26415 0 19600 -198.26415 -198.26415 0.14432602 0.1085084 0.10277548 0.22169417 -198.26415 0 19700 -198.26415 -198.26415 0.22122707 0.40720584 0.46968816 -0.2132128 -198.26415 0 19800 -198.26415 -198.26415 0.010756491 0.017754885 0.024276133 -0.0097615435 -198.26415 0 19819 -198.26415 -198.26415 -0.011626182 -0.012124162 -0.021430073 -0.0013243093 -198.26415 0 Loop time of 4.82159 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 = -198.264145648 -198.264152666 -198.264152666 Force two-norm initial, final = 0.0549701 0.000101499 Force max component initial, final = 0.0454578 8.72913e-05 Final line search alpha, max atom move = 1 8.72913e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.517 | 4.517 | 4.517 | 0.0 | 93.68 Neigh | 0.050749 | 0.050749 | 0.050749 | 0.0 | 1.05 Comm | 0.044743 | 0.044743 | 0.044743 | 0.0 | 0.93 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.00 Modify | 0.0088091 | 0.0088091 | 0.0088091 | 0.0 | 0.18 Other | | 0.2002 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19819 -198.26069 -198.26069 1.0917177 -10.470325 7.7214561 6.0240222 -198.26069 0 19900 -198.2607 -198.2607 -0.017082521 -0.053156443 -0.029123966 0.031032844 -198.2607 0 20000 -198.2607 -198.2607 0.02063642 0.028955533 0.049539232 -0.016585504 -198.2607 0 20100 -198.2607 -198.2607 -0.018991124 -0.016152147 -0.025215515 -0.01560571 -198.2607 0 20119 -198.2607 -198.2607 0.0070752144 0.0058866289 0.0095774506 0.0057615635 -198.2607 0 Loop time of 4.6552 on 1 procs for 300 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.260689528 -198.26069766 -198.26069766 Force two-norm initial, final = 0.0586125 5.34758e-05 Force max component initial, final = 0.042651 3.90124e-05 Final line search alpha, max atom move = 1 3.90124e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3913 | 4.3913 | 4.3913 | 0.0 | 94.33 Neigh | 0.016724 | 0.016724 | 0.016724 | 0.0 | 0.36 Comm | 0.064444 | 0.064444 | 0.064444 | 0.0 | 1.38 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.00065374 | 0.00065374 | 0.00065374 | 0.0 | 0.01 Other | | 0.1819 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 20119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20119 -198.25719 -198.25719 1.1263858 -10.282089 7.5604439 6.1008022 -198.25719 0 20200 -198.2572 -198.2572 0.0028844899 -0.069491092 -0.045992187 0.12413675 -198.2572 0 20300 -198.2572 -198.2572 0.0069016534 0.049624999 0.011237643 -0.040157682 -198.2572 0 20400 -198.2572 -198.2572 0.036715795 0.028469198 0.045238662 0.036439524 -198.2572 0 20500 -198.2572 -198.2572 0.031471895 -0.089627017 0.091831938 0.092210765 -198.2572 0 20600 -198.2572 -198.2572 -0.0019277643 0.00017494182 -0.00087538819 -0.0050828464 -198.2572 0 20700 -198.2572 -198.2572 -0.00011601701 -3.2638846e-05 -0.00033666821 2.1256021e-05 -198.2572 0 20800 -198.2572 -198.2572 -1.0304766e-05 -2.375363e-05 -8.943629e-06 1.7829601e-06 -198.2572 0 20855 -198.2572 -198.2572 -1.8662625e-08 -1.5393224e-06 -5.5830135e-07 2.0416358e-06 -198.2572 0 Loop time of 11.3467 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.257194984 -198.257203175 -198.257203175 Force two-norm initial, final = 0.0578432 2.63477e-08 Force max component initial, final = 0.0418846 8.31658e-09 Final line search alpha, max atom move = 0.5 4.15829e-09 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.537 | 10.537 | 10.537 | 0.0 | 92.86 Neigh | 0.019622 | 0.019622 | 0.019622 | 0.0 | 0.17 Comm | 0.15444 | 0.15444 | 0.15444 | 0.0 | 1.36 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.01 Other | | 0.6342 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20855 -198.25368 -198.25368 1.1304661 -10.10069 7.3523858 6.1397023 -198.25368 0 20900 -198.25368 -198.25368 -0.089954655 -0.14009126 -0.091213182 -0.03855952 -198.25368 0 21000 -198.25368 -198.25368 -0.035215645 -0.010798209 -0.002429469 -0.092419258 -198.25368 0 21100 -198.25368 -198.25368 0.003002926 0.0036945785 0.001522127 0.0037920724 -198.25368 0 21200 -198.25368 -198.25368 -9.8854724e-06 -0.0088408571 0.0040970745 0.0047141262 -198.25368 0 21273 -198.25368 -198.25368 -3.8841947e-06 -1.3275973e-06 -5.9839953e-06 -4.3409917e-06 -198.25368 0 Loop time of 6.50106 on 1 procs for 418 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.253675536 -198.253683689 -198.253683689 Force two-norm initial, final = 0.0569319 3.90359e-07 Force max component initial, final = 0.0411461 7.90088e-08 Final line search alpha, max atom move = 0.5 3.95044e-08 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.164 | 6.164 | 6.164 | 0.0 | 94.81 Neigh | 0.04255 | 0.04255 | 0.04255 | 0.0 | 0.65 Comm | 0.069429 | 0.069429 | 0.069429 | 0.0 | 1.07 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.01 Other | | 0.224 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 21273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21273 -198.25015 -198.25015 2.1515633 -7.7260731 7.3852639 6.7954989 -198.25015 0 21300 -198.25015 -198.25015 -0.75712267 -1.3060796 -0.3913465 -0.57394193 -198.25015 0 21400 -198.25015 -198.25015 -0.11915947 -0.18107746 -0.09371416 -0.082686802 -198.25015 0 21500 -198.25015 -198.25015 -0.015395763 -0.025179326 -0.0048554893 -0.016152475 -198.25015 0 21600 -198.25015 -198.25015 0.0039096898 -0.0052221768 0.011990318 0.0049609278 -198.25015 0 21700 -198.25015 -198.25015 0.00018202601 -0.0029770352 0.0014819333 0.0020411799 -198.25015 0 21800 -198.25015 -198.25015 7.5894545e-05 -0.0002555686 -2.5569751e-05 0.00050882199 -198.25015 0 21807 -198.25015 -198.25015 0.00036533567 0.0013550916 -0.00012551674 -0.00013356786 -198.25015 0 Loop time of 8.21541 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.250146339 -198.250154775 -198.250154775 Force two-norm initial, final = 0.0518569 5.64959e-06 Force max component initial, final = 0.0314732 5.5205e-06 Final line search alpha, max atom move = 1 5.5205e-06 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6689 | 7.6689 | 7.6689 | 0.0 | 93.35 Neigh | 0.065792 | 0.065792 | 0.065792 | 0.0 | 0.80 Comm | 0.12727 | 0.12727 | 0.12727 | 0.0 | 1.55 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.0011292 | 0.0011292 | 0.0011292 | 0.0 | 0.01 Other | | 0.3521 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21807 -198.24664 -198.24664 1.1249878 -9.7028139 6.9322101 6.1455671 -198.24664 0 21900 -198.24664 -198.24664 0.034302727 0.014655243 0.019894523 0.068358413 -198.24664 0 22000 -198.24664 -198.24664 -0.013428844 0.012742081 -0.011855414 -0.041173199 -198.24664 0 22100 -198.24664 -198.24664 -0.0016329747 0.0033575577 0.0078846212 -0.016141103 -198.24664 0 22200 -198.24664 -198.24664 -0.00024181567 -0.00040129113 -0.00040763088 8.3475009e-05 -198.24664 0 22289 -198.24664 -198.24664 4.5221898e-08 3.9721516e-08 4.8325659e-08 4.7618517e-08 -198.24664 0 Loop time of 7.42105 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.246636178 -198.246644132 -198.246644132 Force two-norm initial, final = 0.0548839 9.81145e-10 Force max component initial, final = 0.0395264 1.96858e-10 Final line search alpha, max atom move = 0.5 9.84291e-11 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.007 | 7.007 | 7.007 | 0.0 | 94.42 Neigh | 0.046949 | 0.046949 | 0.046949 | 0.0 | 0.63 Comm | 0.10691 | 0.10691 | 0.10691 | 0.0 | 1.44 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.00 Modify | 0.00105 | 0.00105 | 0.00105 | 0.0 | 0.01 Other | | 0.259 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 22289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22289 -198.24314 -198.24314 -0.40264833 -9.6689876 4.4853996 3.975643 -198.24314 0 22300 -198.24315 -198.24315 0.032379325 -0.23204417 -0.85281663 1.1819988 -198.24315 0 22400 -198.24315 -198.24315 -0.014578217 -0.12291628 -0.18509147 0.2642731 -198.24315 0 22500 -198.24315 -198.24315 0.0096018916 0.0095009038 0.0094411087 0.0098636623 -198.24315 0 22555 -198.24315 -198.24315 -0.005682985 -0.0097749647 -0.0075338739 0.00025988378 -198.24315 0 Loop time of 4.13256 on 1 procs for 266 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.24314336 -198.243149674 -198.243149674 Force two-norm initial, final = 0.0465973 5.87709e-05 Force max component initial, final = 0.039389 3.98228e-05 Final line search alpha, max atom move = 1 3.98228e-05 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8879 | 3.8879 | 3.8879 | 0.0 | 94.08 Neigh | 0.0085371 | 0.0085371 | 0.0085371 | 0.0 | 0.21 Comm | 0.065599 | 0.065599 | 0.065599 | 0.0 | 1.59 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.01 Other | | 0.1698 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22555 -198.23968 -198.23968 0.597506 -9.2966584 5.7384952 5.3506812 -198.23968 0 22600 -198.23969 -198.23969 0.099908916 0.096488474 0.18420958 0.019028691 -198.23969 0 22700 -198.23969 -198.23969 -0.073561531 -0.09572339 -0.027549094 -0.097412108 -198.23969 0 22800 -198.23969 -198.23969 0.0055223284 0.0088933193 0.027888628 -0.020214963 -198.23969 0 22900 -198.23969 -198.23969 4.2834039e-05 3.4267611e-05 5.5830282e-05 3.8404224e-05 -198.23969 0 22910 -198.23969 -198.23969 -6.3679404e-07 -1.6178525e-06 -1.1197237e-07 -1.8055723e-07 -198.23969 0 Loop time of 5.47475 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.23968048 -198.23968744 -198.23968744 Force two-norm initial, final = 0.0498097 7.43851e-08 Force max component initial, final = 0.0378722 1.78423e-08 Final line search alpha, max atom move = 0.5 8.92117e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1225 | 5.1225 | 5.1225 | 0.0 | 93.57 Neigh | 0.02762 | 0.02762 | 0.02762 | 0.0 | 0.50 Comm | 0.097106 | 0.097106 | 0.097106 | 0.0 | 1.77 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.01 Other | | 0.2266 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 22910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22910 -198.23626 -198.23626 1.1003223 -8.9583982 6.2639193 5.9954458 -198.23626 0 23000 -198.23627 -198.23627 -0.044489261 -0.00073646272 -0.069052302 -0.063679019 -198.23627 0 23100 -198.23627 -198.23627 -0.0031988191 -0.0038876556 -8.1911301e-05 -0.0056268904 -198.23627 0 23169 -198.23627 -198.23627 0.0002819101 0.00073173647 0.00030306937 -0.00018907555 -198.23627 0 Loop time of 4.09312 on 1 procs for 259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.236258819 -198.236266145 -198.236266145 Force two-norm initial, final = 0.0510283 1.70996e-05 Force max component initial, final = 0.0364944 4.46715e-06 Final line search alpha, max atom move = 1 4.46715e-06 Iterations, force evaluations = 259 518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8111 | 3.8111 | 3.8111 | 0.0 | 93.11 Neigh | 0.088002 | 0.088002 | 0.088002 | 0.0 | 2.15 Comm | 0.065643 | 0.065643 | 0.065643 | 0.0 | 1.60 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.00 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.01 Other | | 0.1278 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23169 -198.23289 -198.23289 1.0859064 -8.6807352 6.0337628 5.9046917 -198.23289 0 23200 -198.2329 -198.2329 0.21039947 0.91081773 -0.11348564 -0.16613367 -198.2329 0 23300 -198.2329 -198.2329 -0.097017934 -0.031095546 -0.046137723 -0.21382053 -198.2329 0 23400 -198.2329 -198.2329 -0.0047114704 -0.0054764911 -0.0028056449 -0.0058522752 -198.2329 0 23500 -198.2329 -198.2329 -0.00015148709 0.00082914789 -0.00018392466 -0.0010996845 -198.2329 0 23567 -198.2329 -198.2329 3.0542485e-07 1.3653797e-05 -1.4146329e-05 1.4088063e-06 -198.2329 0 Loop time of 6.20872 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.232890512 -198.232897561 -198.232897561 Force two-norm initial, final = 0.0495678 1.26567e-07 Force max component initial, final = 0.0353636 5.76279e-08 Final line search alpha, max atom move = 0.5 2.8814e-08 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8642 | 5.8642 | 5.8642 | 0.0 | 94.45 Neigh | 0.030355 | 0.030355 | 0.030355 | 0.0 | 0.49 Comm | 0.10075 | 0.10075 | 0.10075 | 0.0 | 1.62 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00089192 | 0.00089192 | 0.00089192 | 0.0 | 0.01 Other | | 0.2123 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 23567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23567 -198.22959 -198.22959 1.0670805 -8.3916903 5.7985669 5.7943648 -198.22959 0 23600 -198.22959 -198.22959 0.58553223 0.80894578 0.66365227 0.28399863 -198.22959 0 23700 -198.22959 -198.22959 0.026365952 -0.031626613 -0.033037216 0.14376168 -198.22959 0 23800 -198.22959 -198.22959 -0.0015266321 -0.0020376974 -0.0067646089 0.0042224098 -198.22959 0 23900 -198.22959 -198.22959 0.0010021342 0.0011396887 0.0017561579 0.0001105559 -198.22959 0 24000 -198.22959 -198.22959 -5.1605576e-06 -0.00010184734 -3.2991256e-05 0.00011935693 -198.22959 0 24100 -198.22959 -198.22959 -1.2655717e-05 -1.6972749e-05 -1.0896151e-05 -1.009825e-05 -198.22959 0 24200 -198.22959 -198.22959 1.0286594e-06 -1.602236e-05 3.2500505e-05 -1.3392167e-05 -198.22959 0 24300 -198.22959 -198.22959 -3.0842077e-06 -3.1188794e-06 -3.1694182e-06 -2.9643255e-06 -198.22959 0 24400 -198.22959 -198.22959 7.838287e-08 -1.3324282e-07 -1.0919668e-07 4.7758811e-07 -198.22959 0 24499 -198.22959 -198.22959 1.1858513e-08 2.2026055e-08 1.9664053e-08 -6.1145698e-09 -198.22959 0 Loop time of 14.3713 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.229586351 -198.229593071 -198.229593071 Force two-norm initial, final = 0.0480273 1.30855e-10 Force max component initial, final = 0.0341864 8.97358e-11 Final line search alpha, max atom move = 1 8.97358e-11 Iterations, force evaluations = 932 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.409 | 13.409 | 13.409 | 0.0 | 93.30 Neigh | 0.041663 | 0.041663 | 0.041663 | 0.0 | 0.29 Comm | 0.23944 | 0.23944 | 0.23944 | 0.0 | 1.67 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.010262 | 0.010262 | 0.010262 | 0.0 | 0.07 Other | | 0.6707 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 24499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24499 -198.22636 -198.22636 2.0576721 -5.92378 5.7966146 6.3001816 -198.22636 0 24500 -198.22636 -198.22636 -1.9989116 -2.4280043 -0.71655573 -2.8521749 -198.22636 0 24600 -198.22637 -198.22637 0.014150608 -0.30010946 0.09385385 0.24870744 -198.22637 0 24700 -198.22637 -198.22637 -0.023283346 -0.026523344 -0.0064301943 -0.036896501 -198.22637 0 24800 -198.22637 -198.22637 -0.0064152038 0.00044632983 -0.014588845 -0.0051030965 -198.22637 0 24900 -198.22637 -198.22637 0.00016939854 -0.00019260355 0.00055427251 0.00014652665 -198.22637 0 25000 -198.22637 -198.22637 5.3821608e-07 7.6892977e-07 7.7441037e-07 7.13081e-08 -198.22637 0 25056 -198.22637 -198.22637 -1.2091604e-08 1.1376269e-08 1.7204475e-09 -4.9371528e-08 -198.22637 0 Loop time of 8.6135 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.226360379 -198.226367169 -198.226367169 Force two-norm initial, final = 0.0426821 2.81652e-09 Force max component initial, final = 0.0256662 7.53671e-10 Final line search alpha, max atom move = 0.5 3.76835e-10 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0905 | 8.0905 | 8.0905 | 0.0 | 93.93 Neigh | 0.030703 | 0.030703 | 0.030703 | 0.0 | 0.36 Comm | 0.12083 | 0.12083 | 0.12083 | 0.0 | 1.40 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0012016 | 0.0012016 | 0.0012016 | 0.0 | 0.01 Other | | 0.37 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 25056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25056 -198.22323 -198.22323 1.0048589 -7.802839 5.3116588 5.5057571 -198.22323 0 25100 -198.22324 -198.22324 0.11546238 0.21724808 0.2112332 -0.082094154 -198.22324 0 25200 -198.22324 -198.22324 -0.23352193 -0.48539108 -0.076027416 -0.1391473 -198.22324 0 25300 -198.22324 -198.22324 -0.0025203511 -0.0008814099 -0.010032427 0.0033527842 -198.22324 0 25400 -198.22324 -198.22324 9.2821213e-05 -0.0003502801 -0.00070815782 0.0013369016 -198.22324 0 25500 -198.22324 -198.22324 -0.00020573748 -0.00023516128 -0.00021509719 -0.00016695396 -198.22324 0 25600 -198.22324 -198.22324 -3.1527992e-05 -4.7753465e-05 -4.0283183e-05 -6.547329e-06 -198.22324 0 25671 -198.22324 -198.22324 8.8487336e-06 1.9681781e-05 1.5357043e-05 -8.4926231e-06 -198.22324 0 Loop time of 9.49121 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 = -198.223234079 -198.223240072 -198.223240072 Force two-norm initial, final = 0.0447477 1.09465e-07 Force max component initial, final = 0.0317884 8.01868e-08 Final line search alpha, max atom move = 1 8.01868e-08 Iterations, force evaluations = 615 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8887 | 8.8887 | 8.8887 | 0.0 | 93.65 Neigh | 0.052424 | 0.052424 | 0.052424 | 0.0 | 0.55 Comm | 0.096299 | 0.096299 | 0.096299 | 0.0 | 1.01 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0013292 | 0.0013292 | 0.0013292 | 0.0 | 0.01 Other | | 0.4521 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25671 -198.2202 -198.2202 0.97594893 -7.4780767 5.0653236 5.3405999 -198.2202 0 25700 -198.22021 -198.22021 -0.12580066 -0.97668315 -0.66187565 1.2611568 -198.22021 0 25800 -198.22021 -198.22021 -0.0093160306 -0.015184639 -0.016331747 0.0035682939 -198.22021 0 25900 -198.22021 -198.22021 0.002471474 0.00021848925 0.0012790338 0.0059168988 -198.22021 0 26000 -198.22021 -198.22021 0.00092710225 0.0011870418 0.00088692016 0.0007073448 -198.22021 0 26100 -198.22021 -198.22021 -1.1841107e-05 8.7184497e-07 -1.749509e-05 -1.8900077e-05 -198.22021 0 26160 -198.22021 -198.22021 -6.3959112e-06 5.5219905e-07 -1.1459379e-05 -8.2805532e-06 -198.22021 0 Loop time of 7.58788 on 1 procs for 489 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.220202392 -198.220207995 -198.220207995 Force two-norm initial, final = 0.0429725 5.78455e-08 Force max component initial, final = 0.0304656 4.66844e-08 Final line search alpha, max atom move = 1 4.66844e-08 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1169 | 7.1169 | 7.1169 | 0.0 | 93.79 Neigh | 0.023699 | 0.023699 | 0.023699 | 0.0 | 0.31 Comm | 0.14001 | 0.14001 | 0.14001 | 0.0 | 1.85 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.00 Modify | 0.0010526 | 0.0010526 | 0.0010526 | 0.0 | 0.01 Other | | 0.306 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26160 -198.21728 -198.21728 0.94381403 -7.1429792 4.8155579 5.1588634 -198.21728 0 26200 -198.21728 -198.21728 -0.77072432 -0.75532245 -0.45346329 -1.1033872 -198.21728 0 26300 -198.21728 -198.21728 0.022649894 -0.032087478 0.086208877 0.013828283 -198.21728 0 26400 -198.21728 -198.21728 0.0090372132 0.047018505 -0.034189051 0.014282185 -198.21728 0 26500 -198.21728 -198.21728 0.00069477227 0.0026709282 0.0020426412 -0.0026292526 -198.21728 0 26600 -198.21728 -198.21728 -2.9524907e-05 0.00015693706 -0.0002202808 -2.5230985e-05 -198.21728 0 26700 -198.21728 -198.21728 1.310719e-07 3.0724626e-08 2.5968685e-07 1.0280422e-07 -198.21728 0 26715 -198.21728 -198.21728 2.4740117e-06 1.8740185e-06 3.164878e-06 2.3831385e-06 -198.21728 0 Loop time of 8.59115 on 1 procs for 555 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.217275135 -198.217280333 -198.217280333 Force two-norm initial, final = 0.0411268 1.88836e-08 Force max component initial, final = 0.0291006 1.28935e-08 Final line search alpha, max atom move = 1 1.28935e-08 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0512 | 8.0512 | 8.0512 | 0.0 | 93.72 Neigh | 0.061991 | 0.061991 | 0.061991 | 0.0 | 0.72 Comm | 0.11639 | 0.11639 | 0.11639 | 0.0 | 1.35 Output | 0.0084598 | 0.0084598 | 0.0084598 | 0.0 | 0.10 Modify | 0.013473 | 0.013473 | 0.013473 | 0.0 | 0.16 Other | | 0.3396 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26715 -198.21446 -198.21446 0.90866807 -6.798081 4.5626771 4.9614082 -198.21446 0 26800 -198.21447 -198.21447 -0.075391993 -0.023846051 -0.084986096 -0.11734383 -198.21447 0 26900 -198.21447 -198.21447 0.036328696 0.01726307 0.049606383 0.042116634 -198.21447 0 27000 -198.21447 -198.21447 7.4356143e-05 0.00024270014 0.0002588744 -0.00027850611 -198.21447 0 27100 -198.21447 -198.21447 -3.5127881e-07 -2.1612219e-07 -4.0946016e-07 -4.2825409e-07 -198.21447 0 27132 -198.21447 -198.21447 6.5668701e-09 -1.147421e-06 1.3139773e-06 -1.4685572e-07 -198.21447 0 Loop time of 6.4787 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.214461197 -198.21446598 -198.21446598 Force two-norm initial, final = 0.0392141 1.75819e-08 Force max component initial, final = 0.0276957 5.35312e-09 Final line search alpha, max atom move = 0.5 2.67656e-09 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1181 | 6.1181 | 6.1181 | 0.0 | 94.43 Neigh | 0.038439 | 0.038439 | 0.038439 | 0.0 | 0.59 Comm | 0.089485 | 0.089485 | 0.089485 | 0.0 | 1.38 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00092006 | 0.00092006 | 0.00092006 | 0.0 | 0.01 Other | | 0.2316 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27132 -198.21177 -198.21177 0.87064249 -6.4439958 4.3068475 4.7490758 -198.21177 0 27200 -198.21177 -198.21177 -0.026914368 -0.10854413 -0.10703987 0.1348409 -198.21177 0 27300 -198.21177 -198.21177 0.00086478975 -0.0081351948 0.0018810069 0.0088485572 -198.21177 0 27400 -198.21177 -198.21177 -0.024451425 -0.033769016 -0.0074293649 -0.032155892 -198.21177 0 27500 -198.21177 -198.21177 -0.021806393 -0.057669129 0.0001409725 -0.0078910234 -198.21177 0 27600 -198.21177 -198.21177 -1.9971493e-05 0.00069703666 2.6149512e-05 -0.00078310065 -198.21177 0 27667 -198.21177 -198.21177 -0.00010595579 -0.00031412995 -0.00032250389 0.00031876646 -198.21177 0 Loop time of 8.27675 on 1 procs for 535 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.211768962 -198.211773323 -198.211773323 Force two-norm initial, final = 0.0372379 2.33006e-06 Force max component initial, final = 0.0262534 1.31389e-06 Final line search alpha, max atom move = 1 1.31389e-06 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8071 | 7.8071 | 7.8071 | 0.0 | 94.33 Neigh | 0.063031 | 0.063031 | 0.063031 | 0.0 | 0.76 Comm | 0.12694 | 0.12694 | 0.12694 | 0.0 | 1.53 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.01 Other | | 0.2783 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 27667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27667 -198.20921 -198.20921 0.82981275 -6.0816109 4.0479795 4.5230696 -198.20921 0 27700 -198.20921 -198.20921 -0.38430275 -0.7701186 -0.066494872 -0.31629479 -198.20921 0 27800 -198.20921 -198.20921 -0.073745095 -0.037630297 -0.055486828 -0.12811816 -198.20921 0 27900 -198.20921 -198.20921 -0.0058713502 -0.0038607576 -0.02122316 0.0074698665 -198.20921 0 28000 -198.20921 -198.20921 0.0049451379 0.0092725931 -0.027882298 0.033445119 -198.20921 0 28100 -198.20921 -198.20921 -0.0014246321 -0.00076548594 -0.00082318099 -0.0026852294 -198.20921 0 28200 -198.20921 -198.20921 0.00042507705 0.0020294462 0.0006055268 -0.0013597419 -198.20921 0 28300 -198.20921 -198.20921 0.00032596645 0.00012303886 0.00025869184 0.00059616865 -198.20921 0 28400 -198.20921 -198.20921 -2.9192554e-06 3.7895801e-05 -5.0551607e-05 3.8980391e-06 -198.20921 0 28407 -198.20921 -198.20921 -8.9547508e-07 -3.5484599e-05 -2.7229801e-05 6.0027975e-05 -198.20921 0 Loop time of 11.3554 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.209206306 -198.209210246 -198.209210246 Force two-norm initial, final = 0.0352029 3.50128e-07 Force max component initial, final = 0.0247772 2.44558e-07 Final line search alpha, max atom move = 1 2.44558e-07 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.635 | 10.635 | 10.635 | 0.0 | 93.66 Neigh | 0.023687 | 0.023687 | 0.023687 | 0.0 | 0.21 Comm | 0.14204 | 0.14204 | 0.14204 | 0.0 | 1.25 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0016887 | 0.0016887 | 0.0016887 | 0.0 | 0.01 Other | | 0.5525 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 8 Dangerous builds = 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 : 28407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28407 -198.20678 -198.20678 0.78666259 -5.7106079 3.7872282 4.2833674 -198.20678 0 28500 -198.20678 -198.20678 0.10089814 0.078830496 0.075860714 0.14800321 -198.20678 0 28600 -198.20678 -198.20678 -0.00030526644 0.00081018645 -0.00082153993 -0.00090444583 -198.20678 0 28700 -198.20678 -198.20678 -0.00051630753 -0.00039914664 -0.00048471042 -0.00066506555 -198.20678 0 28800 -198.20678 -198.20678 -3.1459075e-05 -4.8777363e-06 -1.5848441e-05 -7.3651049e-05 -198.20678 0 28900 -198.20678 -198.20678 -9.0749807e-06 -9.3849183e-06 -5.4023747e-06 -1.2437649e-05 -198.20678 0 29000 -198.20678 -198.20678 -7.0945357e-06 -9.1503096e-06 -2.8965433e-06 -9.2367541e-06 -198.20678 0 29100 -198.20678 -198.20678 -7.5513794e-07 -7.4832628e-07 -8.1073909e-07 -7.0634843e-07 -198.20678 0 29200 -198.20678 -198.20678 1.6386293e-08 2.2303999e-08 1.6349852e-08 1.0505029e-08 -198.20678 0 29300 -198.20678 -198.20678 -1.5176475e-10 -2.082175e-10 1.6157935e-09 -1.8628702e-09 -198.20678 0 29329 -198.20678 -198.20678 -1.8071758e-10 -4.7772867e-10 -1.0843904e-09 1.0199664e-09 -198.20678 0 Loop time of 14.1627 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.206780601 -198.206784124 -198.206784124 Force two-norm initial, final = 0.0331101 8.66138e-12 Force max component initial, final = 0.0232658 4.4179e-12 Final line search alpha, max atom move = 1 4.4179e-12 Iterations, force evaluations = 922 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.297 | 13.297 | 13.297 | 0.0 | 93.89 Neigh | 0.038595 | 0.038595 | 0.038595 | 0.0 | 0.27 Comm | 0.25909 | 0.25909 | 0.25909 | 0.0 | 1.83 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0020161 | 0.0020161 | 0.0020161 | 0.0 | 0.01 Other | | 0.5658 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29329 -198.2045 -198.2045 0.74104546 -5.3323904 3.5239077 4.0316191 -198.2045 0 29400 -198.2045 -198.2045 -0.015558167 -0.047774898 0.12963689 -0.12853649 -198.2045 0 29500 -198.2045 -198.2045 0.010816174 0.027888201 -0.0092132707 0.013773593 -198.2045 0 29600 -198.2045 -198.2045 0.0074435814 0.0027085957 0.0043798535 0.015242295 -198.2045 0 29700 -198.2045 -198.2045 0.00035857054 0.000477319 0.0004832287 0.00011516391 -198.2045 0 29800 -198.2045 -198.2045 7.2526484e-07 -1.6856774e-06 2.5476862e-06 1.3137857e-06 -198.2045 0 29900 -198.2045 -198.2045 -1.9645934e-09 1.8848769e-07 -1.0356762e-07 -9.0813856e-08 -198.2045 0 29913 -198.2045 -198.2045 -1.6423842e-10 -1.5168813e-09 -1.0992789e-09 2.123445e-09 -198.2045 0 Loop time of 9.007 on 1 procs for 584 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.204498718 -198.204501831 -198.204501831 Force two-norm initial, final = 0.0309655 3.38163e-11 Force max component initial, final = 0.0217251 8.82659e-12 Final line search alpha, max atom move = 1 8.82659e-12 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5466 | 8.5466 | 8.5466 | 0.0 | 94.89 Neigh | 0.01672 | 0.01672 | 0.01672 | 0.0 | 0.19 Comm | 0.10622 | 0.10622 | 0.10622 | 0.0 | 1.18 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0094728 | 0.0094728 | 0.0094728 | 0.0 | 0.11 Other | | 0.3277 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 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 : 29913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29913 -198.20237 -198.20237 0.69323395 -4.947317 3.2584556 3.7685632 -198.20237 0 30000 -198.20237 -198.20237 -0.084373258 -0.057171299 -0.11022075 -0.085727729 -198.20237 0 30100 -198.20237 -198.20237 -0.012499201 -0.0032819432 -0.019184653 -0.015031006 -198.20237 0 30200 -198.20237 -198.20237 -0.0094474326 -0.0073584799 -0.018566454 -0.0024173639 -198.20237 0 30300 -198.20237 -198.20237 0.013123689 0.0054899207 0.011356361 0.022524786 -198.20237 0 30400 -198.20237 -198.20237 5.7524668e-06 -2.7457229e-05 1.0211595e-05 3.4503034e-05 -198.20237 0 30500 -198.20237 -198.20237 1.6063671e-06 6.8418137e-06 1.1236248e-06 -3.1463372e-06 -198.20237 0 30600 -198.20237 -198.20237 -3.938517e-08 -3.7741956e-08 -5.0678887e-08 -2.9734668e-08 -198.20237 0 30700 -198.20237 -198.20237 6.0359765e-10 2.5420122e-09 -1.7987305e-09 1.0675113e-09 -198.20237 0 30800 -198.20237 -198.20237 -1.5114785e-10 -1.8881313e-10 6.1042385e-11 -3.256728e-10 -198.20237 0 30815 -198.20237 -198.20237 1.983839e-10 1.5783161e-10 2.4598762e-10 1.9133247e-10 -198.20237 0 Loop time of 13.9 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 = -198.202367025 -198.20236974 -198.20236974 Force two-norm initial, final = 0.0287724 1.5314e-12 Force max component initial, final = 0.0201564 1.00219e-12 Final line search alpha, max atom move = 1 1.00219e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.172 | 13.172 | 13.172 | 0.0 | 94.76 Neigh | 0.021261 | 0.021261 | 0.021261 | 0.0 | 0.15 Comm | 0.17102 | 0.17102 | 0.17102 | 0.0 | 1.23 Output | 0.00040913 | 0.00040913 | 0.00040913 | 0.0 | 0.00 Modify | 0.0019653 | 0.0019653 | 0.0019653 | 0.0 | 0.01 Other | | 0.5331 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 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 : 30815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30815 -198.20039 -198.20039 0.64339854 -4.5559135 2.991091 3.4950182 -198.20039 0 30900 -198.20039 -198.20039 -0.073863573 -0.024628955 -0.14232663 -0.054635139 -198.20039 0 31000 -198.20039 -198.20039 0.00068865278 0.010822619 0.014693872 -0.023450533 -198.20039 0 31100 -198.20039 -198.20039 0.0063145756 0.011651924 0.015601679 -0.0083098758 -198.20039 0 31200 -198.20039 -198.20039 0.00016070031 0.00028221912 -3.2402194e-05 0.00023228401 -198.20039 0 31300 -198.20039 -198.20039 1.0560374e-05 6.2208378e-05 -0.00011735065 8.6823394e-05 -198.20039 0 31376 -198.20039 -198.20039 -8.3116309e-09 1.4051552e-08 -2.8623986e-08 -1.0362458e-08 -198.20039 0 Loop time of 8.66457 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.200391387 -198.200393721 -198.200393721 Force two-norm initial, final = 0.0265345 4.37004e-10 Force max component initial, final = 0.0185618 1.16619e-10 Final line search alpha, max atom move = 0.5 5.83096e-11 Iterations, force evaluations = 561 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1204 | 8.1204 | 8.1204 | 0.0 | 93.72 Neigh | 0.026155 | 0.026155 | 0.026155 | 0.0 | 0.30 Comm | 0.13696 | 0.13696 | 0.13696 | 0.0 | 1.58 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.00 Modify | 0.0012527 | 0.0012527 | 0.0012527 | 0.0 | 0.01 Other | | 0.3796 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31376 -198.19858 -198.19858 0.59170872 -4.158735 2.7219991 3.211862 -198.19858 0 31400 -198.19858 -198.19858 -0.0052653713 0.02986206 -0.10287172 0.057213549 -198.19858 0 31500 -198.19858 -198.19858 -0.10924081 -0.089904174 -0.14601242 -0.091805842 -198.19858 0 31600 -198.19858 -198.19858 -0.074520302 -0.027090175 -0.12466484 -0.071805889 -198.19858 0 31700 -198.19858 -198.19858 0.0012946937 0.015510342 -0.0081710656 -0.003455195 -198.19858 0 31800 -198.19858 -198.19858 0.00027947885 0.00022753674 0.0010776879 -0.00046678811 -198.19858 0 31900 -198.19858 -198.19858 -0.00036901481 -0.00061493678 -0.00024720634 -0.00024490131 -198.19858 0 32000 -198.19858 -198.19858 3.1993813e-05 3.3832799e-05 2.8640951e-05 3.3507689e-05 -198.19858 0 32100 -198.19858 -198.19858 -2.9200436e-06 1.1819511e-06 -7.9025251e-06 -2.039557e-06 -198.19858 0 32200 -198.19858 -198.19858 8.9958164e-09 -2.7896067e-08 -3.6465308e-09 5.8530047e-08 -198.19858 0 32203 -198.19858 -198.19858 1.6580101e-09 -5.859576e-09 8.1840174e-09 2.6495888e-09 -198.19858 0 Loop time of 12.7268 on 1 procs for 827 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.198577176 -198.198579147 -198.198579147 Force two-norm initial, final = 0.0242554 5.29591e-11 Force max component initial, final = 0.0169437 3.33434e-11 Final line search alpha, max atom move = 1 3.33434e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.095 | 12.095 | 12.095 | 0.0 | 95.04 Neigh | 0.0028329 | 0.0028329 | 0.0028329 | 0.0 | 0.02 Comm | 0.16456 | 0.16456 | 0.16456 | 0.0 | 1.29 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0017464 | 0.0017464 | 0.0017464 | 0.0 | 0.01 Other | | 0.4621 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32203 -198.19693 -198.19693 0.53833389 -3.7563306 2.4513599 2.9199724 -198.19693 0 32300 -198.19693 -198.19693 -0.067115973 0.0095069278 -0.079938837 -0.13091601 -198.19693 0 32400 -198.19693 -198.19693 0.010041669 -0.034918612 0.017816266 0.047227354 -198.19693 0 32500 -198.19693 -198.19693 -0.0021193229 -0.037668499 0.010070035 0.021240496 -198.19693 0 32600 -198.19693 -198.19693 -0.0065322623 -0.0041700104 -0.010965583 -0.0044611937 -198.19693 0 32700 -198.19693 -198.19693 0.00049721353 -0.001122545 -3.0734029e-05 0.0026449196 -198.19693 0 32800 -198.19693 -198.19693 0.0016330631 0.0032780487 0.0017186911 -9.7550401e-05 -198.19693 0 32900 -198.19693 -198.19693 -0.0024902411 -0.0021305951 -0.0025363376 -0.0028037906 -198.19693 0 33000 -198.19693 -198.19693 -8.9499725e-07 -2.6628982e-05 7.4834555e-06 1.6460534e-05 -198.19693 0 33100 -198.19693 -198.19693 2.3908035e-06 2.1576235e-05 -1.9346671e-05 4.9428465e-06 -198.19693 0 33200 -198.19693 -198.19693 -1.2482893e-05 -2.5311401e-05 5.3149642e-06 -1.7452242e-05 -198.19693 0 33300 -198.19693 -198.19693 -7.1213591e-07 -3.5761083e-07 -4.4126923e-07 -1.3375277e-06 -198.19693 0 33400 -198.19693 -198.19693 -1.0817001e-06 -2.6587176e-06 8.2507251e-08 -6.6889006e-07 -198.19693 0 33452 -198.19693 -198.19693 -2.0442271e-08 -5.6648261e-08 3.455696e-09 -8.1342485e-09 -198.19693 0 Loop time of 19.2094 on 1 procs for 1249 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.196929264 -198.196930897 -198.196930897 Force two-norm initial, final = 0.021939 4.37898e-10 Force max component initial, final = 0.0153043 2.30806e-10 Final line search alpha, max atom move = 1 2.30806e-10 Iterations, force evaluations = 1249 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.178 | 18.178 | 18.178 | 0.0 | 94.63 Neigh | 0.002857 | 0.002857 | 0.002857 | 0.0 | 0.01 Comm | 0.2328 | 0.2328 | 0.2328 | 0.0 | 1.21 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.00 Modify | 0.010838 | 0.010838 | 0.010838 | 0.0 | 0.06 Other | | 0.7842 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33452 -198.19545 -198.19545 0.48344319 -3.3492443 2.179348 2.6202259 -198.19545 0 33500 -198.19545 -198.19545 0.086485076 0.052071106 0.087337258 0.12004686 -198.19545 0 33600 -198.19545 -198.19545 0.011979216 -0.035254356 0.02184506 0.049346945 -198.19545 0 33700 -198.19545 -198.19545 0.0021772671 0.0044198734 0.0018034974 0.00030843059 -198.19545 0 33800 -198.19545 -198.19545 -1.4545202e-05 -1.6643412e-05 1.4039473e-05 -4.1031667e-05 -198.19545 0 33900 -198.19545 -198.19545 -7.653572e-08 -2.2109093e-09 -1.4426669e-07 -8.3129563e-08 -198.19545 0 34000 -198.19545 -198.19545 -4.5705227e-10 2.5088502e-10 -1.2338799e-09 -3.8816193e-10 -198.19545 0 34100 -198.19545 -198.19545 8.1492327e-10 4.2176055e-09 -3.2542231e-09 1.4813874e-09 -198.19545 0 34173 -198.19545 -198.19545 -5.2852364e-11 -1.518423e-10 -7.35908e-11 6.6876011e-11 -198.19545 0 Loop time of 11.0395 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.195452033 -198.195453353 -198.195453353 Force two-norm initial, final = 0.0195891 1.51166e-12 Force max component initial, final = 0.0136458 6.18663e-13 Final line search alpha, max atom move = 1 6.18663e-13 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.364 | 10.364 | 10.364 | 0.0 | 93.88 Neigh | 0.026319 | 0.026319 | 0.026319 | 0.0 | 0.24 Comm | 0.17272 | 0.17272 | 0.17272 | 0.0 | 1.56 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.01 Other | | 0.4749 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34173 -198.19415 -198.19415 0.42720564 -2.9380149 1.9061338 2.313498 -198.19415 0 34200 -198.19415 -198.19415 -0.073653179 -0.035769215 -0.0077844113 -0.17740591 -198.19415 0 34300 -198.19415 -198.19415 -0.002363432 -0.0055218532 -0.0039227608 0.002354318 -198.19415 0 34400 -198.19415 -198.19415 0.00079452775 0.00049281222 5.180874e-05 0.0018389623 -198.19415 0 34500 -198.19415 -198.19415 0.00018517656 0.00038848968 0.00010043223 6.6607755e-05 -198.19415 0 34527 -198.19415 -198.19415 2.5833448e-06 3.1547739e-06 -3.2092201e-06 7.8044806e-06 -198.19415 0 Loop time of 5.44514 on 1 procs for 354 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 = -198.194149372 -198.19415041 -198.19415041 Force two-norm initial, final = 0.0172095 7.54041e-08 Force max component initial, final = 0.0119704 3.17977e-08 Final line search alpha, max atom move = 0.5 1.58988e-08 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1191 | 5.1191 | 5.1191 | 0.0 | 94.01 Neigh | 0.0058739 | 0.0058739 | 0.0058739 | 0.0 | 0.11 Comm | 0.088701 | 0.088701 | 0.088701 | 0.0 | 1.63 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00080991 | 0.00080991 | 0.00080991 | 0.0 | 0.01 Other | | 0.2305 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34527 -198.19302 -198.19302 0.36979245 -2.5231738 1.6318803 2.0006709 -198.19302 0 34600 -198.19303 -198.19303 -0.0048745821 -0.027828351 -0.018568689 0.031773294 -198.19303 0 34700 -198.19303 -198.19303 -0.036106106 -0.041714692 -0.042985221 -0.023618404 -198.19303 0 34800 -198.19303 -198.19303 -0.0033817647 0.001299954 -0.0036817141 -0.0077635341 -198.19303 0 34900 -198.19303 -198.19303 -0.0015404858 -0.006355336 -0.003931014 0.0056648926 -198.19303 0 35000 -198.19303 -198.19303 -0.00059880804 0.00061515707 -0.00053318617 -0.001878395 -198.19303 0 35100 -198.19303 -198.19303 -6.5062248e-07 -6.0234184e-07 -2.1333703e-06 7.8384466e-07 -198.19303 0 35200 -198.19303 -198.19303 -1.7251522e-07 -1.0115212e-06 4.4100449e-07 5.2971012e-08 -198.19303 0 35300 -198.19303 -198.19303 -3.8388206e-09 4.7983081e-09 -1.6709841e-08 3.9507086e-10 -198.19303 0 35374 -198.19303 -198.19303 1.5466225e-09 1.2014759e-09 -2.0122601e-09 5.4506519e-09 -198.19303 0 Loop time of 13.0501 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.193024684 -198.19302547 -198.19302547 Force two-norm initial, final = 0.0148041 2.45594e-11 Force max component initial, final = 0.0102802 2.22076e-11 Final line search alpha, max atom move = 1 2.22076e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.32 | 12.32 | 12.32 | 0.0 | 94.40 Neigh | 0.013812 | 0.013812 | 0.013812 | 0.0 | 0.11 Comm | 0.16643 | 0.16643 | 0.16643 | 0.0 | 1.28 Output | 0.012534 | 0.012534 | 0.012534 | 0.0 | 0.10 Modify | 0.0018456 | 0.0018456 | 0.0018456 | 0.0 | 0.01 Other | | 0.5356 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35374 -198.19208 -198.19208 0.31136417 -2.1052597 1.3567588 1.6825934 -198.19208 0 35400 -198.19208 -198.19208 -0.092705331 -0.13983179 -0.098503298 -0.039780907 -198.19208 0 35500 -198.19208 -198.19208 0.030924518 0.09161504 0.035063636 -0.033905122 -198.19208 0 35600 -198.19208 -198.19208 0.050403837 0.029247674 0.068235949 0.053727889 -198.19208 0 35700 -198.19208 -198.19208 0.0049134375 0.0024034787 -0.012281022 0.024617856 -198.19208 0 35800 -198.19208 -198.19208 -0.00017275668 -0.00011245482 -0.00020952789 -0.00019628733 -198.19208 0 35900 -198.19208 -198.19208 -3.8509102e-06 -3.1100782e-05 -1.7703064e-05 3.7251116e-05 -198.19208 0 36000 -198.19208 -198.19208 -2.8369049e-06 -1.3939185e-06 -1.6209643e-06 -5.4958319e-06 -198.19208 0 36100 -198.19208 -198.19208 -1.8963221e-06 -2.2149656e-06 -1.5561573e-06 -1.9178433e-06 -198.19208 0 36169 -198.19208 -198.19208 -2.8151977e-09 -1.9131116e-08 6.880104e-08 -5.8115518e-08 -198.19208 0 Loop time of 12.2703 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192080882 -198.192081451 -198.192081451 Force two-norm initial, final = 0.0123768 3.77081e-10 Force max component initial, final = 0.00857753 2.80317e-10 Final line search alpha, max atom move = 1 2.80317e-10 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.66 | 11.66 | 11.66 | 0.0 | 95.02 Neigh | 0.023211 | 0.023211 | 0.023211 | 0.0 | 0.19 Comm | 0.15014 | 0.15014 | 0.15014 | 0.0 | 1.22 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.0017314 | 0.0017314 | 0.0017314 | 0.0 | 0.01 Other | | 0.4352 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36169 -198.19132 -198.19132 0.2520967 -1.6847898 1.0809193 1.3601606 -198.19132 0 36200 -198.19132 -198.19132 0.28531982 0.51132917 0.13899401 0.20563628 -198.19132 0 36300 -198.19132 -198.19132 0.021647326 0.013971815 0.0074143796 0.043555782 -198.19132 0 36400 -198.19132 -198.19132 0.016526544 0.015140884 0.018698717 0.01574003 -198.19132 0 36500 -198.19132 -198.19132 0.026949184 0.041076081 0.021175512 0.018595959 -198.19132 0 36600 -198.19132 -198.19132 -0.00043644444 -0.00068482697 -0.00064020135 1.5695002e-05 -198.19132 0 36700 -198.19132 -198.19132 -1.9670576e-05 -2.0373272e-05 -2.1250228e-05 -1.7388227e-05 -198.19132 0 36800 -198.19132 -198.19132 -8.808772e-08 -3.21964e-10 -2.2544199e-07 -3.8499211e-08 -198.19132 0 36900 -198.19132 -198.19132 -4.0349029e-11 6.09753e-09 3.1873211e-09 -9.4058981e-09 -198.19132 0 37000 -198.19132 -198.19132 -5.5069787e-09 1.4011659e-08 -2.9343216e-08 -1.1893791e-09 -198.19132 0 37007 -198.19132 -198.19132 8.9202327e-10 1.0161892e-09 6.8600597e-10 9.7387469e-10 -198.19132 0 Loop time of 12.9484 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191320396 -198.191320785 -198.191320785 Force two-norm initial, final = 0.00993175 6.99823e-12 Force max component initial, final = 0.00686441 4.14035e-12 Final line search alpha, max atom move = 1 4.14035e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.179 | 12.179 | 12.179 | 0.0 | 94.06 Neigh | 0.0028939 | 0.0028939 | 0.0028939 | 0.0 | 0.02 Comm | 0.17373 | 0.17373 | 0.17373 | 0.0 | 1.34 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.0099947 | 0.0099947 | 0.0099947 | 0.0 | 0.08 Other | | 0.5822 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37007 -198.19075 -198.19075 0.19215521 -1.2622897 0.8045208 1.0342345 -198.19075 0 37100 -198.19075 -198.19075 -0.020574307 -0.044706746 -0.0018607572 -0.015155417 -198.19075 0 37200 -198.19075 -198.19075 0.0035503328 -0.0014681855 0.010437502 0.0016816815 -198.19075 0 37300 -198.19075 -198.19075 0.00060377567 -0.012347322 0.025798169 -0.01163952 -198.19075 0 37400 -198.19075 -198.19075 8.5358148e-06 -0.00019364429 0.00016598535 5.3266382e-05 -198.19075 0 37441 -198.19075 -198.19075 2.0158524e-06 1.9483047e-06 3.2470556e-06 8.5219676e-07 -198.19075 0 Loop time of 6.64824 on 1 procs for 434 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.190745174 -198.190745419 -198.190745419 Force two-norm initial, final = 0.00747356 1.8294e-07 Force max component initial, final = 0.00514301 3.99198e-08 Final line search alpha, max atom move = 0.5 1.99599e-08 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.223 | 6.223 | 6.223 | 0.0 | 93.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094071 | 0.094071 | 0.094071 | 0.0 | 1.41 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.00 Modify | 0.00095725 | 0.00095725 | 0.00095725 | 0.0 | 0.01 Other | | 0.33 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37441 -198.19036 -198.19036 -0.37969302 -2.2604133 0.49772308 0.62361115 -198.19036 0 37500 -198.19036 -198.19036 -0.0013725636 -0.0043808053 0.0057764402 -0.0055133257 -198.19036 0 37600 -198.19036 -198.19036 0.008767996 0.016827621 -0.0080792566 0.017555623 -198.19036 0 37671 -198.19036 -198.19036 0.0061063497 0.0027852204 0.0076759069 0.0078579218 -198.19036 0 Loop time of 3.56935 on 1 procs for 230 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190361041 -198.190361224 -198.190361224 Force two-norm initial, final = 0.00979353 5.89427e-05 Force max component initial, final = 0.00920974 3.20158e-05 Final line search alpha, max atom move = 1 3.20158e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4016 | 3.4016 | 3.4016 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025861 | 0.025861 | 0.025861 | 0.0 | 0.72 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.00 Modify | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.01 Other | | 0.1412 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37671 -198.19018 -198.19018 0.56935631 0.95944773 0.28699076 0.46163043 -198.19018 0 37700 -198.19018 -198.19018 -0.0030971894 -0.0073945463 -0.010364622 0.0084676003 -198.19018 0 37744 -198.19018 -198.19018 -0.00054840781 -0.0053027088 0.0029895279 0.00066795746 -198.19018 0 Loop time of 1.13295 on 1 procs for 73 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190178427 -198.190178505 -198.190178505 Force two-norm initial, final = 0.00452452 3.18192e-05 Force max component initial, final = 0.00390912 2.16051e-05 Final line search alpha, max atom move = 1 2.16051e-05 Iterations, force evaluations = 73 146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.062 | 1.062 | 1.062 | 0.0 | 93.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054672 | 0.0054672 | 0.0054672 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Other | | 0.06534 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37744 -198.19019 -198.19019 0.49825007 1.1585901 -0.024650613 0.36081074 -198.19019 0 37800 -198.19019 -198.19019 -0.020165237 0.038082103 -0.071688462 -0.026889352 -198.19019 0 37900 -198.19019 -198.19019 -0.0046152837 -0.0018778018 0.013444637 -0.025412686 -198.19019 0 38000 -198.19019 -198.19019 -0.00072654577 -0.00014456447 -0.0014591432 -0.0005759296 -198.19019 0 38100 -198.19019 -198.19019 -4.8126212e-06 -6.632522e-06 -3.2493111e-06 -4.5560304e-06 -198.19019 0 38200 -198.19019 -198.19019 -1.32378e-06 8.2414971e-07 -1.6086143e-06 -3.1868753e-06 -198.19019 0 38300 -198.19019 -198.19019 1.4948353e-07 2.8783969e-07 -1.9453279e-10 1.6080544e-07 -198.19019 0 38388 -198.19019 -198.19019 1.0109676e-09 1.3339312e-09 4.7969955e-10 1.2192722e-09 -198.19019 0 Loop time of 9.88584 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 = -198.190188086 -198.190188142 -198.190188142 Force two-norm initial, final = 0.00496331 9.87251e-12 Force max component initial, final = 0.00472052 5.43492e-12 Final line search alpha, max atom move = 1 5.43492e-12 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2748 | 9.2748 | 9.2748 | 0.0 | 93.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15896 | 0.15896 | 0.15896 | 0.0 | 1.61 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.00 Modify | 0.0014176 | 0.0014176 | 0.0014176 | 0.0 | 0.01 Other | | 0.4504 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38388 -198.19039 -198.19039 -0.58273687 -1.0366267 -0.33443773 -0.37714616 -198.19039 0 38400 -198.19039 -198.19039 0.042149994 0.04025066 0.05521811 0.030981211 -198.19039 0 38480 -198.19039 -198.19039 -0.0094690508 -0.011686785 -0.014985194 -0.0017351735 -198.19039 0 Loop time of 1.41267 on 1 procs for 92 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190392049 -198.19039212 -198.19039212 Force two-norm initial, final = 0.00472419 8.04253e-05 Force max component initial, final = 0.00422361 6.10551e-05 Final line search alpha, max atom move = 1 6.10551e-05 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3357 | 1.3357 | 1.3357 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027425 | 0.027425 | 0.027425 | 0.0 | 1.94 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Other | | 0.04927 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38480 -198.1908 -198.1908 0.3508041 2.1686955 -0.56765506 -0.54862815 -198.1908 0 38500 -198.1908 -198.1908 -3.6380943e-05 -0.0060637111 -0.0067053308 0.012659899 -198.1908 0 38600 -198.1908 -198.1908 -0.0041214075 -0.012575554 -0.00079981561 0.001011147 -198.1908 0 38700 -198.1908 -198.1908 0.00057047851 -0.025884823 0.024640415 0.0029558435 -198.1908 0 38800 -198.1908 -198.1908 0.0010540598 0.0015549137 0.0022683802 -0.0006611145 -198.1908 0 38900 -198.1908 -198.1908 -2.3124228e-05 -2.7010803e-05 -1.4488108e-05 -2.7873774e-05 -198.1908 0 38997 -198.1908 -198.1908 1.5942094e-06 1.4767782e-06 1.5304429e-06 1.7754071e-06 -198.1908 0 Loop time of 7.95771 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19079742 -198.190797596 -198.190797596 Force two-norm initial, final = 0.00942867 1.16689e-08 Force max component initial, final = 0.00883606 7.2337e-09 Final line search alpha, max atom move = 1 7.2337e-09 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4297 | 7.4297 | 7.4297 | 0.0 | 93.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10444 | 0.10444 | 0.10444 | 0.0 | 1.31 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.01 Other | | 0.4222 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38997 -198.19139 -198.19139 -0.21236717 1.1799162 -0.85927269 -0.95774506 -198.19139 0 39000 -198.19139 -198.19139 0.05922134 0.091254521 0.28864965 -0.20224015 -198.19139 0 39100 -198.1914 -198.1914 0.013152094 0.052332007 -0.030742652 0.017866926 -198.1914 0 39200 -198.1914 -198.1914 0.00027486775 -0.005311289 0.0029749462 0.0031609461 -198.1914 0 39300 -198.1914 -198.1914 -4.7572951e-05 2.3639432e-05 -0.00010167959 -6.4678695e-05 -198.1914 0 39352 -198.1914 -198.1914 3.0244325e-08 1.0909888e-07 1.3107504e-07 -1.4944094e-07 -198.1914 0 Loop time of 5.49815 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.191394955 -198.191395178 -198.191395178 Force two-norm initial, final = 0.00717164 1.37243e-07 Force max component initial, final = 0.00480742 3.66922e-08 Final line search alpha, max atom move = 0.5 1.83461e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2764 | 5.2764 | 5.2764 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035027 | 0.035027 | 0.035027 | 0.0 | 0.64 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.00 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.01 Other | | 0.1857 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39352 -198.19218 -198.19218 -0.27227208 1.6022734 -1.135328 -1.2837616 -198.19218 0 39400 -198.19218 -198.19218 -0.000312624 0.0042525131 -0.01385361 0.0086632249 -198.19218 0 39500 -198.19218 -198.19218 -0.00015326641 0.0017298758 0.00020184396 -0.0023915189 -198.19218 0 39600 -198.19218 -198.19218 0.0006969507 0.00059700751 0.00098386255 0.00050998203 -198.19218 0 39700 -198.19218 -198.19218 4.7033919e-05 7.2484726e-07 0.00021319607 -7.281916e-05 -198.19218 0 39732 -198.19218 -198.19218 1.5137176e-05 6.950696e-06 1.5853561e-05 2.2607272e-05 -198.19218 0 Loop time of 5.85934 on 1 procs for 380 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19217778 -198.19217814 -198.19217814 Force two-norm initial, final = 0.00962803 2.13213e-07 Force max component initial, final = 0.00652825 9.21106e-08 Final line search alpha, max atom move = 1 9.21106e-08 Iterations, force evaluations = 380 760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5737 | 5.5737 | 5.5737 | 0.0 | 95.13 Neigh | 0.015381 | 0.015381 | 0.015381 | 0.0 | 0.26 Comm | 0.090387 | 0.090387 | 0.090387 | 0.0 | 1.54 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00083303 | 0.00083303 | 0.00083303 | 0.0 | 0.01 Other | | 0.1788 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39732 -198.19314 -198.19314 -0.33150801 2.0225225 -1.4107216 -1.606325 -198.19314 0 39800 -198.19314 -198.19314 -0.050986664 -0.012311048 -0.14595452 0.0053055783 -198.19314 0 39900 -198.19314 -198.19314 0.00094762549 0.0011855152 0.00097979791 0.00067756333 -198.19314 0 40000 -198.19314 -198.19314 2.3339292e-06 7.3113947e-06 -1.7959495e-07 -1.3001212e-07 -198.19314 0 40100 -198.19314 -198.19314 -3.8442409e-07 -8.8227175e-07 1.3890409e-07 -4.099046e-07 -198.19314 0 40163 -198.19314 -198.19314 -3.0389483e-07 -4.8499799e-07 -1.2565418e-07 -3.0103231e-07 -198.19314 0 Loop time of 6.59612 on 1 procs for 431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.193144063 -198.193144597 -198.193144597 Force two-norm initial, final = 0.0120716 2.38498e-09 Force max component initial, final = 0.00824048 1.97603e-09 Final line search alpha, max atom move = 1 1.97603e-09 Iterations, force evaluations = 431 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2471 | 6.2471 | 6.2471 | 0.0 | 94.71 Neigh | 0.0028801 | 0.0028801 | 0.0028801 | 0.0 | 0.04 Comm | 0.10227 | 0.10227 | 0.10227 | 0.0 | 1.55 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.01317 | 0.01317 | 0.01317 | 0.0 | 0.20 Other | | 0.2306 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40163 -198.19429 -198.19429 -0.38995534 2.4401231 -1.6853486 -1.9246405 -198.19429 0 40200 -198.19429 -198.19429 -0.0033964993 0.10860033 0.15221041 -0.27100024 -198.19429 0 40300 -198.19429 -198.19429 0.001664639 -0.012491912 0.013741515 0.0037443137 -198.19429 0 40400 -198.19429 -198.19429 0.01067309 0.019288106 0.0022750305 0.010456133 -198.19429 0 40500 -198.19429 -198.19429 -0.0023865891 -0.0022725189 0.0030580595 -0.0079453078 -198.19429 0 40600 -198.19429 -198.19429 -0.00024181676 0.0021716631 0.00073157924 -0.0036286927 -198.19429 0 40700 -198.19429 -198.19429 -1.3129158e-05 -3.3770061e-06 -4.9449604e-06 -3.1065509e-05 -198.19429 0 40800 -198.19429 -198.19429 -2.2722256e-08 -1.990958e-08 -7.0704201e-08 2.2447012e-08 -198.19429 0 40900 -198.19429 -198.19429 -1.2661582e-08 -1.8090467e-08 -6.3025763e-09 -1.3591702e-08 -198.19429 0 40928 -198.19429 -198.19429 1.436353e-09 2.1071244e-10 -3.5952896e-09 7.6936361e-09 -198.19429 0 Loop time of 11.8026 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19429144 -198.194292184 -198.194292184 Force two-norm initial, final = 0.0144976 3.72755e-11 Force max component initial, final = 0.00994191 3.13467e-11 Final line search alpha, max atom move = 1 3.13467e-11 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.14 | 11.14 | 11.14 | 0.0 | 94.38 Neigh | 0.002914 | 0.002914 | 0.002914 | 0.0 | 0.02 Comm | 0.12352 | 0.12352 | 0.12352 | 0.0 | 1.05 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0017092 | 0.0017092 | 0.0017092 | 0.0 | 0.01 Other | | 0.5344 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40928 -198.19562 -198.19562 0.056697497 4.0486938 -1.9590061 -1.9195951 -198.19562 0 41000 -198.19562 -198.19562 -0.07602262 -0.04867226 -0.018896713 -0.16049889 -198.19562 0 41100 -198.19562 -198.19562 -0.017443142 -0.016130792 -0.020484435 -0.015714199 -198.19562 0 41200 -198.19562 -198.19562 -0.031243225 -0.024160681 -0.013966507 -0.055602487 -198.19562 0 41300 -198.19562 -198.19562 0.00033685856 0.0088110071 -0.006088457 -0.0017119744 -198.19562 0 41400 -198.19562 -198.19562 4.2400215e-06 5.3587645e-05 4.4282633e-05 -8.5150214e-05 -198.19562 0 41500 -198.19562 -198.19562 8.6163946e-06 1.2619184e-05 1.547676e-05 -2.2467603e-06 -198.19562 0 41600 -198.19562 -198.19562 9.0341555e-06 -7.3242682e-06 -3.0124237e-06 3.7439158e-05 -198.19562 0 41700 -198.19562 -198.19562 9.6953129e-07 -5.8413157e-06 7.2016346e-07 8.0297461e-06 -198.19562 0 41800 -198.19562 -198.19562 -1.160758e-09 1.5361346e-08 -2.7839967e-08 8.9963464e-09 -198.19562 0 41874 -198.19562 -198.19562 -4.4769692e-08 5.3340163e-09 -7.9789177e-08 -5.9853916e-08 -198.19562 0 Loop time of 14.6445 on 1 procs for 946 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.195621307 -198.195622303 -198.195622303 Force two-norm initial, final = 0.0200096 4.07793e-10 Force max component initial, final = 0.0164957 3.25092e-10 Final line search alpha, max atom move = 1 3.25092e-10 Iterations, force evaluations = 946 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.771 | 13.771 | 13.771 | 0.0 | 94.03 Neigh | 0.0028551 | 0.0028551 | 0.0028551 | 0.0 | 0.02 Comm | 0.21493 | 0.21493 | 0.21493 | 0.0 | 1.47 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.0022645 | 0.0022645 | 0.0022645 | 0.0 | 0.02 Other | | 0.6534 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 41874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41874 -198.19714 -198.19714 -1.5353905 1.3643119 -2.7722057 -3.1982778 -198.19714 0 41900 -198.19714 -198.19714 -0.032618934 -0.001639599 -0.046569802 -0.049647401 -198.19714 0 42000 -198.19714 -198.19714 -0.0077208508 0.045010565 0.053796073 -0.12196919 -198.19714 0 42100 -198.19714 -198.19714 0.062498328 0.047068857 0.038745126 0.101681 -198.19714 0 42200 -198.19714 -198.19714 -0.051647841 -0.063854089 -0.052918353 -0.03817108 -198.19714 0 42300 -198.19714 -198.19714 -0.017939973 0.042253639 -0.026253964 -0.069819593 -198.19714 0 42400 -198.19714 -198.19714 -0.022085328 -0.0220826 -0.01331669 -0.030856696 -198.19714 0 42500 -198.19714 -198.19714 -0.003227278 -0.0027220798 -0.0037046374 -0.0032551169 -198.19714 0 42600 -198.19714 -198.19714 -3.7750506e-05 6.5401162e-05 0.00013135092 -0.0003100036 -198.19714 0 Loop time of 11.2832 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19714098 -198.197142586 -198.197142586 Force two-norm initial, final = 0.0182634 4.39868e-06 Force max component initial, final = 0.0130309 1.26306e-06 Final line search alpha, max atom move = 1 1.26306e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.718 | 10.718 | 10.718 | 0.0 | 94.99 Neigh | 0.024847 | 0.024847 | 0.024847 | 0.0 | 0.22 Comm | 0.08048 | 0.08048 | 0.08048 | 0.0 | 0.71 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.0017242 | 0.0017242 | 0.0017242 | 0.0 | 0.02 Other | | 0.4574 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 42600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42600 -198.19884 -198.19884 -0.57957935 3.6342911 -2.5115959 -2.8614332 -198.19884 0 42700 -198.19884 -198.19884 0.16218564 0.19614511 0.11634312 0.1740687 -198.19884 0 42800 -198.19884 -198.19884 -0.031496816 -0.070914932 -0.080262806 0.056687288 -198.19884 0 42900 -198.19884 -198.19884 -0.012860641 0.020538573 -0.011450478 -0.047670018 -198.19884 0 43000 -198.19884 -198.19884 0.00045928079 -0.0022427554 -0.0022825398 0.0059031376 -198.19884 0 43100 -198.19884 -198.19884 0.0017451205 0.0014395669 0.00038501748 0.0034107771 -198.19884 0 43200 -198.19884 -198.19884 0.0022168294 0.0032779061 0.0014936705 0.0018789116 -198.19884 0 43300 -198.19884 -198.19884 0.00067192516 0.0025962561 -0.00019850918 -0.0003819714 -198.19884 0 43325 -198.19884 -198.19884 -3.1887449e-06 4.0557898e-06 1.5251297e-05 -2.8873322e-05 -198.19884 0 Loop time of 11.2386 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.198837686 -198.198839258 -198.198839258 Force two-norm initial, final = 0.0215757 2.88092e-07 Force max component initial, final = 0.0148071 1.17639e-07 Final line search alpha, max atom move = 1 1.17639e-07 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.515 | 10.515 | 10.515 | 0.0 | 93.56 Neigh | 0.046419 | 0.046419 | 0.046419 | 0.0 | 0.41 Comm | 0.22671 | 0.22671 | 0.22671 | 0.0 | 2.02 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.018073 | 0.018073 | 0.018073 | 0.0 | 0.16 Other | | 0.4318 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 43325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43325 -198.2007 -198.2007 -0.63309859 4.0361114 -2.7817116 -3.1536955 -198.2007 0 43400 -198.2007 -198.2007 0.046609503 0.047575919 0.051976545 0.040276045 -198.2007 0 43500 -198.2007 -198.2007 0.017286062 0.0081172365 0.017659036 0.026081915 -198.2007 0 43600 -198.2007 -198.2007 -0.00089152148 -0.0019617859 -0.0013933711 0.00068059253 -198.2007 0 43700 -198.2007 -198.2007 0.0011721753 0.0022775403 0.0029311848 -0.001692199 -198.2007 0 43800 -198.2007 -198.2007 0.00010625993 0.00016345018 0.00014173605 1.3593543e-05 -198.2007 0 43900 -198.2007 -198.2007 -1.4783571e-05 -6.8275072e-05 -5.2618712e-05 7.6543071e-05 -198.2007 0 44000 -198.2007 -198.2007 -2.5305724e-05 2.0018587e-05 1.4235425e-05 -0.00011017118 -198.2007 0 44045 -198.2007 -198.2007 -3.3484933e-08 1.6328999e-06 1.4145338e-06 -3.1478885e-06 -198.2007 0 Loop time of 11.1533 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.200700926 -198.200702837 -198.200702837 Force two-norm initial, final = 0.0238906 1.23156e-07 Force max component initial, final = 0.0164442 3.0838e-08 Final line search alpha, max atom move = 0.5 1.5419e-08 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.651 | 10.651 | 10.651 | 0.0 | 95.50 Neigh | 0.0057223 | 0.0057223 | 0.0057223 | 0.0 | 0.05 Comm | 0.11232 | 0.11232 | 0.11232 | 0.0 | 1.01 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0017405 | 0.0017405 | 0.0017405 | 0.0 | 0.02 Other | | 0.3823 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44045 -198.20273 -198.20273 -0.68499988 4.4327343 -3.0501319 -3.4376021 -198.20273 0 44100 -198.20273 -198.20273 -0.0073739875 -0.0088442851 -0.0029373633 -0.010340314 -198.20273 0 44200 -198.20273 -198.20273 0.0050676307 -0.0021736241 -0.0025468485 0.019923365 -198.20273 0 44300 -198.20273 -198.20273 0.0070905254 0.020158117 -0.0041513389 0.0052647976 -198.20273 0 44400 -198.20273 -198.20273 -0.014881967 -0.064555447 -0.038627116 0.058536661 -198.20273 0 44500 -198.20273 -198.20273 0.01116315 0.0026282542 0.0080456658 0.022815531 -198.20273 0 44600 -198.20273 -198.20273 0.0013351928 0.003858271 0.0029020058 -0.0027546985 -198.20273 0 44700 -198.20273 -198.20273 -0.0010041646 -0.0013504097 0.0018500351 -0.0035121193 -198.20273 0 44800 -198.20273 -198.20273 4.1494228e-06 -0.00043327818 0.00030591917 0.00013980728 -198.20273 0 44806 -198.20273 -198.20273 -1.7288069e-07 -3.9986679e-05 3.335177e-05 6.1162669e-06 -198.20273 0 Loop time of 11.7836 on 1 procs for 761 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.202726252 -198.202728521 -198.202728521 Force two-norm initial, final = 0.0261687 3.75833e-07 Force max component initial, final = 0.01806 1.6291e-07 Final line search alpha, max atom move = 0.5 8.14552e-08 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.096 | 11.096 | 11.096 | 0.0 | 94.17 Neigh | 0.0028889 | 0.0028889 | 0.0028889 | 0.0 | 0.02 Comm | 0.1481 | 0.1481 | 0.1481 | 0.0 | 1.26 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0018306 | 0.0018306 | 0.0018306 | 0.0 | 0.02 Other | | 0.5343 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 44806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44806 -198.20491 -198.20491 -0.73508633 4.823513 -3.3167321 -3.7120399 -198.20491 0 44900 -198.20491 -198.20491 0.23690302 0.2255438 0.46590797 0.019257295 -198.20491 0 45000 -198.20491 -198.20491 0.0069868534 0.050455918 -0.00044571089 -0.029049647 -198.20491 0 45100 -198.20491 -198.20491 0.011313687 0.027295473 0.0061261861 0.0005194004 -198.20491 0 45200 -198.20491 -198.20491 -0.00031295409 -0.0062667956 0.0043305364 0.0009973969 -198.20491 0 45300 -198.20491 -198.20491 -2.2197387e-06 -4.0548673e-06 -3.2933599e-06 6.8901106e-07 -198.20491 0 45400 -198.20491 -198.20491 -3.7946197e-07 -3.8429433e-07 -4.07734e-07 -3.4635759e-07 -198.20491 0 45500 -198.20491 -198.20491 2.7401995e-09 4.244534e-09 1.4398487e-09 2.5362157e-09 -198.20491 0 45600 -198.20491 -198.20491 7.979311e-10 1.3768774e-09 4.6760542e-10 5.4931045e-10 -198.20491 0 45630 -198.20491 -198.20491 -1.7586911e-09 5.3116712e-10 -2.6127388e-09 -3.1945017e-09 -198.20491 0 Loop time of 12.7567 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.204908365 -198.204911012 -198.204911012 Force two-norm initial, final = 0.0284058 1.7119e-11 Force max component initial, final = 0.019652 1.30152e-11 Final line search alpha, max atom move = 1 1.30152e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.971 | 11.971 | 11.971 | 0.0 | 93.84 Neigh | 0.0057518 | 0.0057518 | 0.0057518 | 0.0 | 0.05 Comm | 0.17314 | 0.17314 | 0.17314 | 0.0 | 1.36 Output | 0.0003984 | 0.0003984 | 0.0003984 | 0.0 | 0.00 Modify | 0.0019128 | 0.0019128 | 0.0019128 | 0.0 | 0.01 Other | | 0.6042 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 45630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45630 -198.20724 -198.20724 -0.78318696 5.2080256 -3.5814456 -3.9761409 -198.20724 0 45700 -198.20724 -198.20724 0.01974316 0.0078168929 0.0043754823 0.047037104 -198.20724 0 45800 -198.20724 -198.20724 -0.015930886 -0.0021171529 -0.01487947 -0.030796036 -198.20724 0 45900 -198.20724 -198.20724 -1.6969208e-05 0.00070756892 0.0011882635 -0.00194674 -198.20724 0 46000 -198.20724 -198.20724 -1.4069242e-07 -5.47457e-06 5.7622329e-06 -7.0974016e-07 -198.20724 0 46100 -198.20724 -198.20724 -2.9791938e-08 1.4024357e-08 -1.8901985e-09 -1.0150997e-07 -198.20724 0 46106 -198.20724 -198.20724 -5.2553968e-09 3.5371708e-09 -2.2515261e-09 -1.7051835e-08 -198.20724 0 Loop time of 7.42158 on 1 procs for 476 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.207241472 -198.207244512 -198.207244512 Force two-norm initial, final = 0.0305985 1.318e-10 Force max component initial, final = 0.0212185 6.9473e-11 Final line search alpha, max atom move = 1 6.9473e-11 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0378 | 7.0378 | 7.0378 | 0.0 | 94.83 Neigh | 0.0057251 | 0.0057251 | 0.0057251 | 0.0 | 0.08 Comm | 0.077484 | 0.077484 | 0.077484 | 0.0 | 1.04 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.001168 | 0.001168 | 0.001168 | 0.0 | 0.02 Other | | 0.2992 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 46106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46106 -198.20972 -198.20972 -0.82913503 5.5856029 -3.8439905 -4.2290175 -198.20972 0 46200 -198.20972 -198.20972 0.01642214 0.0064859294 0.0020315457 0.040748946 -198.20972 0 46300 -198.20972 -198.20972 -0.0074279478 -0.022025851 -0.0108628 0.010604808 -198.20972 0 46400 -198.20972 -198.20972 0.0065857523 -0.0060014699 -0.0009129525 0.026671679 -198.20972 0 46500 -198.20972 -198.20972 0.0039857131 -0.0023938563 0.01921719 -0.0048661948 -198.20972 0 46600 -198.20972 -198.20972 0.0041820821 -0.0095981872 0.013477389 0.0086670449 -198.20972 0 46700 -198.20972 -198.20972 0.0017544907 0.0043952453 0.0030595352 -0.0021913083 -198.20972 0 46800 -198.20972 -198.20972 0.0020875451 0.0062689755 -0.005352452 0.005346112 -198.20972 0 46900 -198.20972 -198.20972 5.633135e-06 2.1223037e-06 5.8734492e-06 8.9036521e-06 -198.20972 0 46982 -198.20972 -198.20972 2.4664665e-09 -9.1777111e-09 5.3884124e-08 -3.7307014e-08 -198.20972 0 Loop time of 13.591 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.209719281 -198.209722728 -198.209722728 Force two-norm initial, final = 0.0327428 8.55504e-10 Force max component initial, final = 0.0227566 2.19536e-10 Final line search alpha, max atom move = 0.5 1.09768e-10 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.784 | 12.784 | 12.784 | 0.0 | 94.06 Neigh | 0.0057588 | 0.0057588 | 0.0057588 | 0.0 | 0.04 Comm | 0.18573 | 0.18573 | 0.18573 | 0.0 | 1.37 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 0.02 Other | | 0.6129 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 46982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46982 -198.21235 -198.21235 -1.8991727 4.0673933 -4.6462575 -5.1186538 -198.21235 0 47000 -198.21235 -198.21235 0.20904389 0.49796034 0.014019732 0.11515161 -198.21235 0 47100 -198.21235 -198.21235 0.15690483 0.15125764 0.15818247 0.16127437 -198.21235 0 47200 -198.21235 -198.21235 0.022749606 0.046985735 0.04301257 -0.021749487 -198.21235 0 47300 -198.21235 -198.21235 0.0053941755 -0.0013947646 -0.0027455066 0.020322798 -198.21235 0 47400 -198.21235 -198.21235 0.0017365186 0.0015927063 0.0012725842 0.0023442652 -198.21235 0 47409 -198.21235 -198.21235 0.00019248715 -0.0014785173 0.0034110613 -0.0013550825 -198.21235 0 Loop time of 6.66385 on 1 procs for 427 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.2123479 -198.212352126 -198.212352126 Force two-norm initial, final = 0.0328977 1.63156e-05 Force max component initial, final = 0.0208541 1.38972e-05 Final line search alpha, max atom move = 1 1.38972e-05 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2349 | 6.2349 | 6.2349 | 0.0 | 93.56 Neigh | 0.016761 | 0.016761 | 0.016761 | 0.0 | 0.25 Comm | 0.11471 | 0.11471 | 0.11471 | 0.0 | 1.72 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0010085 | 0.0010085 | 0.0010085 | 0.0 | 0.02 Other | | 0.2962 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 47409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47409 -198.21511 -198.21511 -0.92729425 6.295577 -4.3678048 -4.709655 -198.21511 0 47500 -198.21512 -198.21512 -0.061539736 -0.10780413 0.10754677 -0.18436185 -198.21512 0 47600 -198.21512 -198.21512 0.088740127 0.08485864 0.09828343 0.083078312 -198.21512 0 47690 -198.21512 -198.21512 -0.00040840251 0.0013365338 4.4959292e-05 -0.0026067006 -198.21512 0 Loop time of 4.4389 on 1 procs for 281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.215110851 -198.215115138 -198.215115138 Force two-norm initial, final = 0.0368452 2.23203e-05 Force max component initial, final = 0.0256486 1.062e-05 Final line search alpha, max atom move = 1 1.062e-05 Iterations, force evaluations = 281 562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1719 | 4.1719 | 4.1719 | 0.0 | 93.98 Neigh | 0.021958 | 0.021958 | 0.021958 | 0.0 | 0.49 Comm | 0.06257 | 0.06257 | 0.06257 | 0.0 | 1.41 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.00 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.02 Other | | 0.1817 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 47690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47690 -198.218 -198.218 -0.96656025 6.6518206 -4.6263605 -4.9251409 -198.218 0 47700 -198.218 -198.218 0.85607144 0.45877249 0.76949238 1.3399494 -198.218 0 47800 -198.218 -198.218 -0.26278638 -0.29000729 -0.32192814 -0.17642371 -198.218 0 47900 -198.218 -198.218 0.090914045 0.11638812 0.083068022 0.073285995 -198.218 0 48000 -198.218 -198.218 -0.0016935309 -0.0025538723 -0.003498929 0.00097220858 -198.218 0 48015 -198.218 -198.218 -0.01070654 -0.013958211 -0.0097479525 -0.008413455 -198.218 0 Loop time of 5.08071 on 1 procs for 325 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.217996507 -198.218001209 -198.218001209 Force two-norm initial, final = 0.0388401 7.81794e-05 Force max component initial, final = 0.0270997 5.68636e-05 Final line search alpha, max atom move = 1 5.68636e-05 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8381 | 4.8381 | 4.8381 | 0.0 | 95.23 Neigh | 0.033103 | 0.033103 | 0.033103 | 0.0 | 0.65 Comm | 0.033682 | 0.033682 | 0.033682 | 0.0 | 0.66 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.00077391 | 0.00077391 | 0.00077391 | 0.0 | 0.02 Other | | 0.1748 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 48015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48015 -198.221 -198.221 -1.0127054 6.9807944 -4.8884032 -5.1305076 -198.221 0 48100 -198.221 -198.221 0.054123765 -0.01764191 0.14369569 0.03631751 -198.221 0 48200 -198.221 -198.221 -0.012968293 0.0066359657 -0.14021259 0.094671747 -198.221 0 48300 -198.221 -198.221 -0.00075110439 -0.0035067751 0.00080649303 0.00044696892 -198.221 0 48370 -198.221 -198.221 9.9612093e-08 7.0227438e-06 -4.5509708e-07 -6.2688104e-06 -198.221 0 Loop time of 5.53197 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.220996912 -198.221002033 -198.221002033 Force two-norm initial, final = 0.0407427 3.40925e-07 Force max component initial, final = 0.0284398 7.92961e-08 Final line search alpha, max atom move = 0.5 3.9648e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1579 | 5.1579 | 5.1579 | 0.0 | 93.24 Neigh | 0.02509 | 0.02509 | 0.02509 | 0.0 | 0.45 Comm | 0.13363 | 0.13363 | 0.13363 | 0.0 | 2.42 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.00 Modify | 0.00082207 | 0.00082207 | 0.00082207 | 0.0 | 0.01 Other | | 0.2144 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 48370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48370 -198.2241 -198.2241 -1.0348662 7.3293322 -5.1277798 -5.3061509 -198.2241 0 48400 -198.22411 -198.22411 0.40395764 0.49597779 0.21023704 0.50565807 -198.22411 0 48500 -198.22411 -198.22411 0.0038208194 -0.0052011689 0.19636117 -0.17969755 -198.22411 0 48600 -198.22411 -198.22411 -0.0043549031 -0.0084201275 -0.0087289125 0.0040843306 -198.22411 0 48700 -198.22411 -198.22411 0.0023650095 0.006779107 0.013770822 -0.0134549 -198.22411 0 48800 -198.22411 -198.22411 0.00010824371 1.4917863e-05 0.00045982332 -0.00015001006 -198.22411 0 48900 -198.22411 -198.22411 7.8227989e-05 1.4440819e-05 3.0233239e-05 0.00019000991 -198.22411 0 49000 -198.22411 -198.22411 -7.7643784e-07 1.3746199e-06 5.0583464e-07 -4.2097681e-06 -198.22411 0 49100 -198.22411 -198.22411 -2.032234e-07 -1.3068827e-06 9.2202157e-07 -2.2480909e-07 -198.22411 0 49200 -198.22411 -198.22411 6.4015435e-08 5.3838525e-08 7.4698948e-08 6.3508833e-08 -198.22411 0 49255 -198.22411 -198.22411 -6.7801473e-07 -4.2341127e-07 -7.06361e-07 -9.0427191e-07 -198.22411 0 Loop time of 13.708 on 1 procs for 885 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.22410327 -198.224108796 -198.224108796 Force two-norm initial, final = 0.0425939 4.98777e-09 Force max component initial, final = 0.0298594 3.68401e-09 Final line search alpha, max atom move = 1 3.68401e-09 Iterations, force evaluations = 885 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.937 | 12.937 | 12.937 | 0.0 | 94.38 Neigh | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.15 Comm | 0.22279 | 0.22279 | 0.22279 | 0.0 | 1.63 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.0020757 | 0.0020757 | 0.0020757 | 0.0 | 0.02 Other | | 0.5245 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 49255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49255 -198.22731 -198.22731 -1.0645906 7.6536062 -5.3735441 -5.4738339 -198.22731 0 49300 -198.22731 -198.22731 0.033136948 0.13692527 0.018432947 -0.055947379 -198.22731 0 49400 -198.22731 -198.22731 0.00067716449 0.033473928 -0.00074399932 -0.030698435 -198.22731 0 49500 -198.22731 -198.22731 4.7863173e-05 -5.9862203e-05 7.7149345e-05 0.00012630238 -198.22731 0 49581 -198.22731 -198.22731 -1.0735824e-05 -0.00047193695 0.00017036988 0.00026935959 -198.22731 0 Loop time of 5.08719 on 1 procs for 326 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.227306265 -198.227312183 -198.227312183 Force two-norm initial, final = 0.0443723 2.39566e-06 Force max component initial, final = 0.0311802 1.92254e-06 Final line search alpha, max atom move = 1 1.92254e-06 Iterations, force evaluations = 326 652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.816 | 4.816 | 4.816 | 0.0 | 94.67 Neigh | 0.011533 | 0.011533 | 0.011533 | 0.0 | 0.23 Comm | 0.050262 | 0.050262 | 0.050262 | 0.0 | 0.99 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.00081277 | 0.00081277 | 0.00081277 | 0.0 | 0.02 Other | | 0.2084 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49581 -198.2306 -198.2306 -1.0910191 7.9665495 -5.6155538 -5.624053 -198.2306 0 49600 -198.2306 -198.2306 0.35784921 -0.43615667 0.4597635 1.0499408 -198.2306 0 49700 -198.2306 -198.2306 0.11242098 0.14036267 0.13914341 0.057756869 -198.2306 0 49800 -198.2306 -198.2306 0.00091711337 0.0015928343 0.0024077048 -0.001249199 -198.2306 0 49900 -198.2306 -198.2306 9.8279129e-05 -0.00023751542 0.00016002566 0.00037232715 -198.2306 0 50000 -198.2306 -198.2306 4.4764075e-05 7.9127873e-05 2.7836373e-05 2.732798e-05 -198.2306 0 50100 -198.2306 -198.2306 1.3841116e-07 3.25214e-07 5.2182954e-08 3.7836522e-08 -198.2306 0 50200 -198.2306 -198.2306 -2.4601139e-10 -1.7423391e-09 3.4265973e-10 6.6164514e-10 -198.2306 0 Loop time of 9.58247 on 1 procs for 619 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.230596082 -198.230602374 -198.230602374 Force two-norm initial, final = 0.0460753 1.24147e-11 Force max component initial, final = 0.0324548 7.09771e-12 Final line search alpha, max atom move = 1 7.09771e-12 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8992 | 8.8992 | 8.8992 | 0.0 | 92.87 Neigh | 0.033135 | 0.033135 | 0.033135 | 0.0 | 0.35 Comm | 0.12973 | 0.12973 | 0.12973 | 0.0 | 1.35 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0014834 | 0.0014834 | 0.0014834 | 0.0 | 0.02 Other | | 0.5186 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 50200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50200 -198.23396 -198.23396 -1.1139619 8.2689869 -5.8540887 -5.756784 -198.23396 0 50300 -198.23397 -198.23397 -0.070888952 -0.092441315 -0.0073068661 -0.11291867 -198.23397 0 50400 -198.23397 -198.23397 0.0045214719 0.036838441 -0.0012456676 -0.022028358 -198.23397 0 50500 -198.23397 -198.23397 0.00034940578 0.0026998556 -0.0011181338 -0.00053350442 -198.23397 0 50555 -198.23397 -198.23397 2.1109121e-08 -2.5210469e-07 9.8544032e-08 2.1688802e-07 -198.23397 0 Loop time of 5.53578 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.233962408 -198.23396905 -198.23396905 Force two-norm initial, final = 0.0477064 1.54315e-07 Force max component initial, final = 0.0336866 4.31869e-08 Final line search alpha, max atom move = 0.5 2.15934e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1742 | 5.1742 | 5.1742 | 0.0 | 93.47 Neigh | 0.06465 | 0.06465 | 0.06465 | 0.0 | 1.17 Comm | 0.044317 | 0.044317 | 0.044317 | 0.0 | 0.80 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.0089605 | 0.0089605 | 0.0089605 | 0.0 | 0.16 Other | | 0.2435 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 50555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50555 -198.23741 -198.23741 -2.6677772 6.9277121 -6.8978534 -8.0331902 -198.23741 0 50600 -198.23742 -198.23742 0.28738357 -0.083691065 0.3549034 0.59093838 -198.23742 0 50700 -198.23742 -198.23742 -0.00023322292 -0.013432221 -0.012895078 0.025627631 -198.23742 0 50800 -198.23742 -198.23742 -0.0045316952 -0.012844757 0.02084608 -0.021596409 -198.23742 0 50900 -198.23742 -198.23742 0.021645236 0.037405109 -0.0046512942 0.032181893 -198.23742 0 51000 -198.23742 -198.23742 -0.0019086204 0.010525113 0.0031367539 -0.019387728 -198.23742 0 51100 -198.23742 -198.23742 -0.0031302195 -0.0053990018 -0.005177992 0.0011863353 -198.23742 0 51200 -198.23742 -198.23742 0.001018504 0.00061198095 0.0011962457 0.0012472854 -198.23742 0 51300 -198.23742 -198.23742 -3.1335981e-06 -1.5450369e-05 2.7028505e-05 -2.097893e-05 -198.23742 0 51400 -198.23742 -198.23742 1.7342387e-09 -1.150946e-08 -9.9664837e-09 2.6678659e-08 -198.23742 0 51416 -198.23742 -198.23742 5.7922333e-09 2.6439692e-08 -6.0369141e-09 -3.026078e-09 -198.23742 0 Loop time of 13.413 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.237407596 -198.237416502 -198.237416502 Force two-norm initial, final = 0.0517932 4.18204e-10 Force max component initial, final = 0.0327257 1.07703e-10 Final line search alpha, max atom move = 0.5 5.38517e-11 Iterations, force evaluations = 861 1721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.496 | 12.496 | 12.496 | 0.0 | 93.16 Neigh | 0.046828 | 0.046828 | 0.046828 | 0.0 | 0.35 Comm | 0.24194 | 0.24194 | 0.24194 | 0.0 | 1.80 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.0020885 | 0.0020885 | 0.0020885 | 0.0 | 0.02 Other | | 0.626 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51416 -198.24092 -198.24092 -1.1645876 8.8297524 -6.3312063 -5.9923089 -198.24092 0 51500 -198.24092 -198.24092 -0.12474845 -0.2106807 0.36111804 -0.52468268 -198.24092 0 51600 -198.24092 -198.24092 -0.024466062 -0.0085555789 -0.017512931 -0.047329675 -198.24092 0 51700 -198.24092 -198.24092 -0.038441255 -0.02958365 -0.050410716 -0.0353294 -198.24092 0 51800 -198.24092 -198.24092 -0.01519048 -0.021980164 -0.012720362 -0.010870914 -198.24092 0 51900 -198.24092 -198.24092 -0.00057697399 0.00015083918 -0.00018032895 -0.0017014322 -198.24092 0 52000 -198.24092 -198.24092 -0.00069469846 -0.0013440837 -0.0013191102 0.00057909851 -198.24092 0 52022 -198.24092 -198.24092 -0.00013492136 -0.00020584869 -5.3764597e-05 -0.0001451508 -198.24092 0 Loop time of 9.4422 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 = -198.240915552 -198.240922832 -198.240922832 Force two-norm initial, final = 0.050784 1.54905e-06 Force max component initial, final = 0.03597 8.38519e-07 Final line search alpha, max atom move = 1 8.38519e-07 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8166 | 8.8166 | 8.8166 | 0.0 | 93.37 Neigh | 0.024866 | 0.024866 | 0.024866 | 0.0 | 0.26 Comm | 0.20152 | 0.20152 | 0.20152 | 0.0 | 2.13 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.02 Other | | 0.3974 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52022 -198.24446 -198.24446 -1.1764935 9.0937712 -6.5569513 -6.0663005 -198.24446 0 52100 -198.24447 -198.24447 0.38529545 0.50479184 0.32411972 0.32697479 -198.24447 0 52200 -198.24447 -198.24447 -0.027210091 -0.005692359 -0.017636281 -0.058301634 -198.24447 0 52300 -198.24447 -198.24447 -3.2992707e-05 -0.00022319841 5.069737e-05 7.3522917e-05 -198.24447 0 52400 -198.24447 -198.24447 2.5131329e-05 8.1404459e-05 -4.6682562e-05 4.067209e-05 -198.24447 0 52500 -198.24447 -198.24447 3.5332317e-06 -3.6188985e-06 2.5439552e-06 1.1674639e-05 -198.24447 0 52600 -198.24447 -198.24447 9.5775186e-08 6.4305062e-08 2.4524042e-07 -2.2219919e-08 -198.24447 0 52619 -198.24447 -198.24447 -3.3134142e-07 -1.0792599e-06 -3.73603e-07 4.5883866e-07 -198.24447 0 Loop time of 9.29793 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 = -198.24446442 -198.244471954 -198.244471954 Force two-norm initial, final = 0.0521652 5.22571e-09 Force max component initial, final = 0.0370451 4.39629e-09 Final line search alpha, max atom move = 1 4.39629e-09 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8044 | 8.8044 | 8.8044 | 0.0 | 94.69 Neigh | 0.045818 | 0.045818 | 0.045818 | 0.0 | 0.49 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 1.29 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0095916 | 0.0095916 | 0.0095916 | 0.0 | 0.10 Other | | 0.3176 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52619 -198.24804 -198.24804 -1.1840527 9.3443925 -6.7777666 -6.118784 -198.24804 0 52700 -198.24805 -198.24805 0.075654267 0.082690547 0.040947003 0.10332525 -198.24805 0 52800 -198.24805 -198.24805 0.00047710895 0.00077437135 0.0033712081 -0.0027142526 -198.24805 0 52900 -198.24805 -198.24805 0.0018588929 0.0014492608 0.0026111656 0.0015162522 -198.24805 0 53000 -198.24805 -198.24805 5.0217964e-05 5.3564835e-05 8.2497464e-05 1.4591592e-05 -198.24805 0 53029 -198.24805 -198.24805 1.8526728e-07 -6.6412476e-07 -1.447794e-07 1.364706e-06 -198.24805 0 Loop time of 6.39019 on 1 procs for 410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.248043854 -198.248051605 -198.248051605 Force two-norm initial, final = 0.0534582 1.06141e-07 Force max component initial, final = 0.0380657 2.08352e-08 Final line search alpha, max atom move = 0.5 1.04176e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9083 | 5.9083 | 5.9083 | 0.0 | 92.46 Neigh | 0.044037 | 0.044037 | 0.044037 | 0.0 | 0.69 Comm | 0.10933 | 0.10933 | 0.10933 | 0.0 | 1.71 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.02 Other | | 0.3274 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53029 -198.25164 -198.25164 -1.1875258 9.5804188 -6.9935484 -6.1494477 -198.25164 0 53100 -198.25165 -198.25165 0.076690745 0.22645323 -0.048425371 0.052044381 -198.25165 0 53200 -198.25165 -198.25165 -0.030991776 -0.0058957678 -0.022889354 -0.064190205 -198.25165 0 53300 -198.25165 -198.25165 -0.0033251302 -0.0012940227 0.0074979413 -0.016179309 -198.25165 0 53400 -198.25165 -198.25165 0.043528479 0.021622241 0.049517523 0.059445673 -198.25165 0 53500 -198.25165 -198.25165 -8.0617018e-06 1.762469e-05 -0.00031300214 0.00027119235 -198.25165 0 53506 -198.25165 -198.25165 0.00020720821 0.00040983467 -0.0024635456 0.0026753356 -198.25165 0 Loop time of 7.43079 on 1 procs for 477 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.25164113 -198.251649054 -198.251649054 Force two-norm initial, final = 0.0546597 1.5053e-05 Force max component initial, final = 0.0390268 1.08984e-05 Final line search alpha, max atom move = 1 1.08984e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9341 | 6.9341 | 6.9341 | 0.0 | 93.32 Neigh | 0.037132 | 0.037132 | 0.037132 | 0.0 | 0.50 Comm | 0.11034 | 0.11034 | 0.11034 | 0.0 | 1.48 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.01 Other | | 0.3479 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 53506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53506 -198.25524 -198.25524 -1.1864337 9.8018826 -7.2064353 -6.1547483 -198.25524 0 53600 -198.25525 -198.25525 0.35848904 0.21388908 0.43822683 0.42335122 -198.25525 0 53700 -198.25525 -198.25525 -0.042347832 0.012469271 -0.16224351 0.022730742 -198.25525 0 53800 -198.25525 -198.25525 0.0032836365 0.0079373535 -0.0086720347 0.010585591 -198.25525 0 53900 -198.25525 -198.25525 2.3082102e-06 -0.0018468039 0.0022558953 -0.00040216673 -198.25525 0 54000 -198.25525 -198.25525 -1.8608528e-08 -2.3384221e-07 -2.2823203e-07 4.0624866e-07 -198.25525 0 54100 -198.25525 -198.25525 9.3650869e-09 -1.9367956e-09 5.5754231e-09 2.4456633e-08 -198.25525 0 54200 -198.25525 -198.25525 -7.5870059e-10 -1.2741221e-09 -2.1648627e-09 1.1628831e-09 -198.25525 0 54300 -198.25525 -198.25525 2.3824225e-10 4.9391304e-10 -9.5341024e-11 3.1615475e-10 -198.25525 0 54301 -198.25525 -198.25525 -7.7603466e-11 -1.3455934e-10 -5.3494596e-11 -4.4756463e-11 -198.25525 0 Loop time of 12.3345 on 1 procs for 795 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.255243075 -198.255251125 -198.255251125 Force two-norm initial, final = 0.0557692 1.44299e-12 Force max component initial, final = 0.0399285 5.48098e-13 Final line search alpha, max atom move = 1 5.48098e-13 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.502 | 11.502 | 11.502 | 0.0 | 93.25 Neigh | 0.050043 | 0.050043 | 0.050043 | 0.0 | 0.41 Comm | 0.1794 | 0.1794 | 0.1794 | 0.0 | 1.45 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.010062 | 0.010062 | 0.010062 | 0.0 | 0.08 Other | | 0.5925 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7130 ave 7130 max 7130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54301 -198.25884 -198.25884 -1.1812642 10.006969 -7.4087528 -6.142009 -198.25884 0 54400 -198.25884 -198.25884 0.074797786 -0.21300582 -0.57786877 1.015268 -198.25884 0 54500 -198.25884 -198.25884 -0.063762195 -0.11017244 -0.014292557 -0.066821586 -198.25884 0 54600 -198.25884 -198.25884 -0.0041269881 -0.0062769554 -0.0035222754 -0.0025817334 -198.25884 0 54700 -198.25884 -198.25884 1.1706702e-05 2.2736351e-05 1.974024e-05 -7.3564856e-06 -198.25884 0 Loop time of 6.24952 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.258836075 -198.258844205 -198.258844205 Force two-norm initial, final = 0.0567797 3.67456e-07 Force max component initial, final = 0.0407636 9.26106e-08 Final line search alpha, max atom move = 0.5 4.63053e-08 Iterations, force evaluations = 399 798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8566 | 5.8566 | 5.8566 | 0.0 | 93.71 Neigh | 0.062336 | 0.062336 | 0.062336 | 0.0 | 1.00 Comm | 0.10486 | 0.10486 | 0.10486 | 0.0 | 1.68 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.00 Modify | 0.0090871 | 0.0090871 | 0.0090871 | 0.0 | 0.15 Other | | 0.2165 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 54700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54700 -198.26241 -198.26241 0.85626585 10.752635 -7.1333438 -1.050494 -198.26241 0 54800 -198.26242 -198.26242 0.040854297 0.10217305 0.0064760511 0.013913789 -198.26242 0 54900 -198.26242 -198.26242 0.035687877 0.068501842 0.029162438 0.0093993523 -198.26242 0 55000 -198.26242 -198.26242 0.0084779654 0.010153507 0.021498128 -0.0062177388 -198.26242 0 55100 -198.26242 -198.26242 0.00042436857 -0.0018759852 -0.018022145 0.021171236 -198.26242 0 55200 -198.26242 -198.26242 -0.031560195 -0.050703805 -0.012785506 -0.031191274 -198.26242 0 55300 -198.26242 -198.26242 -0.0078508421 -0.006862723 -0.015726359 -0.00096344395 -198.26242 0 55400 -198.26242 -198.26242 -0.0095078629 -0.02020217 -0.014042395 0.0057209766 -198.26242 0 55500 -198.26242 -198.26242 -0.0032629686 -0.0032231415 -0.0051379844 -0.0014277798 -198.26242 0 55600 -198.26242 -198.26242 -0.0097844912 -0.0029497692 -0.016918802 -0.0094849028 -198.26242 0 55700 -198.26242 -198.26242 -0.00050354539 -4.5211017e-05 -0.00072620675 -0.0007392184 -198.26242 0 55800 -198.26242 -198.26242 5.5679905e-05 -0.00030651814 -1.9634356e-05 0.00049319221 -198.26242 0 55900 -198.26242 -198.26242 1.4842027e-05 -9.5042675e-05 -6.5123699e-05 0.00020469246 -198.26242 0 56000 -198.26242 -198.26242 -1.2632934e-05 -5.8651276e-05 -0.00013040419 0.00015115666 -198.26242 0 56100 -198.26242 -198.26242 -2.5155421e-05 -9.1696496e-05 -0.00015118258 0.00016741281 -198.26242 0 56200 -198.26242 -198.26242 -1.891915e-05 -1.2253879e-05 -1.8065243e-05 -2.6438328e-05 -198.26242 0 56247 -198.26242 -198.26242 1.2039276e-05 1.9332675e-05 1.764967e-06 1.5020185e-05 -198.26242 0 Loop time of 23.952 on 1 procs for 1547 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.262410486 -198.262417513 -198.262417513 Force two-norm initial, final = 0.0529558 1.01595e-07 Force max component initial, final = 0.0438006 7.8747e-08 Final line search alpha, max atom move = 1 7.8747e-08 Iterations, force evaluations = 1547 3092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.469 | 22.469 | 22.469 | 0.0 | 93.81 Neigh | 0.033473 | 0.033473 | 0.033473 | 0.0 | 0.14 Comm | 0.30281 | 0.30281 | 0.30281 | 0.0 | 1.26 Output | 0.00076485 | 0.00076485 | 0.00076485 | 0.0 | 0.00 Modify | 0.0037334 | 0.0037334 | 0.0037334 | 0.0 | 0.02 Other | | 1.143 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56247 -198.26595 -198.26595 -1.1659488 10.362946 -7.7961719 -6.0646207 -198.26595 0 56300 -198.26596 -198.26596 0.0013244666 0.073553891 -0.0030766912 -0.0665038 -198.26596 0 56400 -198.26596 -198.26596 0.16505239 0.31468275 0.18941082 -0.0089364087 -198.26596 0 56500 -198.26596 -198.26596 0.003510095 0.04286628 -0.021440533 -0.010895462 -198.26596 0 56600 -198.26596 -198.26596 -6.3901516e-06 0.00019699698 -0.00034809939 0.00013193196 -198.26596 0 56700 -198.26596 -198.26596 -4.7068006e-07 -2.9360537e-07 -3.3321807e-07 -7.8521675e-07 -198.26596 0 56749 -198.26596 -198.26596 -6.6836901e-08 2.7797977e-07 2.1704976e-07 -6.9554024e-07 -198.26596 0 Loop time of 7.8382 on 1 procs for 502 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.265951096 -198.26595924 -198.26595924 Force two-norm initial, final = 0.058528 3.33588e-09 Force max component initial, final = 0.0422135 2.83333e-09 Final line search alpha, max atom move = 1 2.83333e-09 Iterations, force evaluations = 502 1003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3186 | 7.3186 | 7.3186 | 0.0 | 93.37 Neigh | 0.063351 | 0.063351 | 0.063351 | 0.0 | 0.81 Comm | 0.11667 | 0.11667 | 0.11667 | 0.0 | 1.49 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.00121 | 0.00121 | 0.00121 | 0.0 | 0.02 Other | | 0.3381 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56749 -198.26944 -198.26944 -1.1464181 10.518287 -7.9822198 -5.9753218 -198.26944 0 56800 -198.26945 -198.26945 0.29981528 0.32436904 0.39873588 0.17634093 -198.26945 0 56900 -198.26945 -198.26945 0.051633417 0.042537534 0.03550234 0.076860377 -198.26945 0 57000 -198.26945 -198.26945 0.0062697335 0.0069515388 0.005267544 0.0065901176 -198.26945 0 57100 -198.26945 -198.26945 0.00083791781 0.0012520543 0.00074363933 0.00051805978 -198.26945 0 57104 -198.26945 -198.26945 2.755758e-06 2.1881621e-05 -1.3717823e-05 1.0347609e-07 -198.26945 0 Loop time of 5.55242 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.269440744 -198.269448813 -198.269448813 Force two-norm initial, final = 0.0592409 4.73551e-06 Force max component initial, final = 0.0428459 9.20062e-07 Final line search alpha, max atom move = 0.5 4.60031e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2161 | 5.2161 | 5.2161 | 0.0 | 93.94 Neigh | 0.039999 | 0.039999 | 0.039999 | 0.0 | 0.72 Comm | 0.089143 | 0.089143 | 0.089143 | 0.0 | 1.61 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.02 Other | | 0.2061 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57104 -198.27288 -198.27288 -2.6591236 9.0167982 -8.9719483 -8.0222208 -198.27288 0 57200 -198.27289 -198.27289 -0.056593152 -0.04509676 -0.094463262 -0.030219435 -198.27289 0 57300 -198.27289 -198.27289 -0.017494905 -0.019974689 -0.016234116 -0.016275912 -198.27289 0 57400 -198.27289 -198.27289 -0.00018548071 -0.00022633825 -0.0014036099 0.001073506 -198.27289 0 57419 -198.27289 -198.27289 0.013044099 0.015262729 0.023630144 0.00023942371 -198.27289 0 Loop time of 4.98302 on 1 procs for 315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.272879341 -198.272889222 -198.272889222 Force two-norm initial, final = 0.0614645 0.000115073 Force max component initial, final = 0.0367293 9.62583e-05 Final line search alpha, max atom move = 1 9.62583e-05 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.565 | 4.565 | 4.565 | 0.0 | 91.61 Neigh | 0.11182 | 0.11182 | 0.11182 | 0.0 | 2.24 Comm | 0.074797 | 0.074797 | 0.074797 | 0.0 | 1.50 Output | 0.0083101 | 0.0083101 | 0.0083101 | 0.0 | 0.17 Modify | 0.012988 | 0.012988 | 0.012988 | 0.0 | 0.26 Other | | 0.2101 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57419 -198.27624 -198.27624 -1.0951267 10.784555 -8.3235252 -5.7464098 -198.27624 0 57500 -198.27625 -198.27625 0.17386843 0.077220755 0.070449791 0.37393473 -198.27625 0 57600 -198.27625 -198.27625 0.00010480549 0.0016322573 0.00080123401 -0.0021190749 -198.27625 0 57700 -198.27625 -198.27625 0.0017484701 0.004741525 0.0048383492 -0.0043344639 -198.27625 0 57756 -198.27625 -198.27625 0.0003638829 0.00030819042 0.00048655314 0.00029690513 -198.27625 0 Loop time of 5.25669 on 1 procs for 337 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.27624061 -198.276248398 -198.276248398 Force two-norm initial, final = 0.0604096 2.67758e-06 Force max component initial, final = 0.0439291 1.98198e-06 Final line search alpha, max atom move = 1 1.98198e-06 Iterations, force evaluations = 337 674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8206 | 4.8206 | 4.8206 | 0.0 | 91.71 Neigh | 0.071358 | 0.071358 | 0.071358 | 0.0 | 1.36 Comm | 0.091894 | 0.091894 | 0.091894 | 0.0 | 1.75 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00894 | 0.00894 | 0.00894 | 0.0 | 0.17 Other | | 0.2637 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 57756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57756 -198.2795 -198.2795 -1.0732934 10.870288 -8.5117435 -5.5784245 -198.2795 0 57800 -198.27951 -198.27951 0.0010194412 0.022772467 -0.044843426 0.025129283 -198.27951 0 57900 -198.27951 -198.27951 -0.0020293747 0.010927136 0.011753748 -0.028769008 -198.27951 0 58000 -198.27951 -198.27951 -0.018940085 -0.036224382 -0.012880076 -0.0077157975 -198.27951 0 58100 -198.27951 -198.27951 0.0018299035 -0.024659538 0.0016039591 0.028545289 -198.27951 0 58200 -198.27951 -198.27951 0.0015525104 0.0014934544 0.0013181624 0.0018459143 -198.27951 0 58300 -198.27951 -198.27951 0.0060329647 0.0047204832 0.0057884181 0.0075899927 -198.27951 0 58400 -198.27951 -198.27951 8.8797996e-06 9.3000857e-06 1.2579308e-05 4.7600054e-06 -198.27951 0 58500 -198.27951 -198.27951 -3.7111163e-07 -1.0379139e-06 1.4516317e-07 -2.2058412e-07 -198.27951 0 58600 -198.27951 -198.27951 1.352576e-08 2.1412575e-08 8.7351097e-09 1.0429596e-08 -198.27951 0 58700 -198.27951 -198.27951 -4.0041966e-09 -3.099999e-09 -4.175122e-09 -4.7374686e-09 -198.27951 0 58777 -198.27951 -198.27951 9.2002895e-09 6.7981086e-09 1.2679777e-08 8.1229828e-09 -198.27951 0 Loop time of 15.8842 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.279501727 -198.279509291 -198.279509291 Force two-norm initial, final = 0.0608264 6.76485e-11 Force max component initial, final = 0.0442779 5.16508e-11 Final line search alpha, max atom move = 1 5.16508e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.918 | 14.918 | 14.918 | 0.0 | 93.92 Neigh | 0.029656 | 0.029656 | 0.029656 | 0.0 | 0.19 Comm | 0.18936 | 0.18936 | 0.18936 | 0.0 | 1.19 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.0024753 | 0.0024753 | 0.0024753 | 0.0 | 0.02 Other | | 0.7441 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 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 : 58777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58777 -198.28265 -198.28265 -1.0339536 10.951441 -8.66966 -5.3836419 -198.28265 0 58800 -198.28266 -198.28266 -0.1107012 -0.18107322 -0.0051238057 -0.14590659 -198.28266 0 58900 -198.28266 -198.28266 0.025535797 0.039601077 0.042528215 -0.0055219021 -198.28266 0 59000 -198.28266 -198.28266 0.046978137 0.035937608 0.067626074 0.037370731 -198.28266 0 59100 -198.28266 -198.28266 0.000125276 -0.00025018363 0.0013281575 -0.00070214582 -198.28266 0 59132 -198.28266 -198.28266 1.8851163e-06 1.0183037e-05 -7.4378079e-07 -3.7839073e-06 -198.28266 0 Loop time of 5.55637 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.28264863 -198.282655923 -198.282655923 Force two-norm initial, final = 0.0611341 2.49478e-06 Force max component initial, final = 0.0446081 5.67767e-07 Final line search alpha, max atom move = 0.5 2.83883e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1761 | 5.1761 | 5.1761 | 0.0 | 93.16 Neigh | 0.041537 | 0.041537 | 0.041537 | 0.0 | 0.75 Comm | 0.10991 | 0.10991 | 0.10991 | 0.0 | 1.98 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.0009234 | 0.0009234 | 0.0009234 | 0.0 | 0.02 Other | | 0.2277 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 9 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 : 59132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59132 -198.28567 -198.28567 -0.9890015 11.013247 -8.8191629 -5.1610891 -198.28567 0 59200 -198.28567 -198.28567 0.00060159805 -0.011629768 0.099969799 -0.086535237 -198.28567 0 59300 -198.28567 -198.28567 0.02463324 0.031916791 0.038014162 0.003968768 -198.28567 0 59400 -198.28567 -198.28567 0.0035578287 0.0019027569 0.0042026469 0.0045680823 -198.28567 0 59500 -198.28567 -198.28567 0.0041939464 0.0087691152 0.0063981056 -0.0025853815 -198.28567 0 59600 -198.28567 -198.28567 0.0051477105 0.0091353103 0.0082993987 -0.0019915776 -198.28567 0 59700 -198.28567 -198.28567 0.0034245489 0.0050946246 0.0056952309 -0.00051620884 -198.28567 0 59800 -198.28567 -198.28567 0.0064461641 0.007435652 0.0089161226 0.0029867176 -198.28567 0 59900 -198.28567 -198.28567 -6.7033859e-06 -2.2037059e-06 -2.8853551e-06 -1.5021097e-05 -198.28567 0 60000 -198.28567 -198.28567 -1.0341764e-08 7.7319271e-08 -8.4669392e-08 -2.3675171e-08 -198.28567 0 60100 -198.28567 -198.28567 7.4585016e-09 6.0795876e-09 7.6853067e-09 8.6106105e-09 -198.28567 0 60129 -198.28567 -198.28567 1.3791607e-09 2.2892165e-09 -5.5321749e-12 1.8537979e-09 -198.28567 0 Loop time of 15.3525 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.285665136 -198.285672112 -198.285672112 Force two-norm initial, final = 0.0613413 1.32768e-11 Force max component initial, final = 0.0448595 9.32379e-12 Final line search alpha, max atom move = 1 9.32379e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.481 | 14.481 | 14.481 | 0.0 | 94.33 Neigh | 0.005775 | 0.005775 | 0.005775 | 0.0 | 0.04 Comm | 0.20247 | 0.20247 | 0.20247 | 0.0 | 1.32 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.0022082 | 0.0022082 | 0.0022082 | 0.0 | 0.01 Other | | 0.66 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60129 -198.28853 -198.28853 -0.93876145 11.054932 -8.9604367 -4.9107795 -198.28853 0 60200 -198.28854 -198.28854 0.0024336028 0.34322901 0.12939036 -0.46531857 -198.28854 0 60300 -198.28854 -198.28854 -0.005736394 -0.0032263625 -0.00039463975 -0.01358818 -198.28854 0 60400 -198.28854 -198.28854 -0.0046453368 -0.0010511559 -0.0084167183 -0.0044681363 -198.28854 0 60500 -198.28854 -198.28854 0.012165734 0.028502653 0.0086271113 -0.00063256343 -198.28854 0 60600 -198.28854 -198.28854 0.0063996878 0.0026648114 0.014524398 0.0020098546 -198.28854 0 60700 -198.28854 -198.28854 0.0002086753 3.3034188e-05 0.00042943428 0.00016355744 -198.28854 0 60800 -198.28854 -198.28854 0.00012977543 9.5682565e-05 -0.00023182786 0.00052547158 -198.28854 0 60900 -198.28854 -198.28854 5.9422832e-05 0.00020187918 -6.0542574e-05 3.6931894e-05 -198.28854 0 60937 -198.28854 -198.28854 -1.2043619e-08 1.6907218e-08 -3.360138e-08 -1.9436694e-08 -198.28854 0 Loop time of 12.4304 on 1 procs for 808 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.288534888 -198.288541517 -198.288541517 Force two-norm initial, final = 0.0614505 1.73515e-10 Force max component initial, final = 0.0450289 1.36872e-10 Final line search alpha, max atom move = 1 1.36872e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.642 | 11.642 | 11.642 | 0.0 | 93.65 Neigh | 0.021979 | 0.021979 | 0.021979 | 0.0 | 0.18 Comm | 0.23694 | 0.23694 | 0.23694 | 0.0 | 1.91 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0018015 | 0.0018015 | 0.0018015 | 0.0 | 0.01 Other | | 0.5276 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 60937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60937 -198.29124 -198.29124 -0.88320203 11.07617 -9.0932274 -4.6325485 -198.29124 0 61000 -198.29125 -198.29125 5.2113448e-05 0.064353135 0.069287864 -0.13348466 -198.29125 0 61100 -198.29125 -198.29125 -0.04364017 -0.049591954 -0.044736844 -0.036591711 -198.29125 0 61200 -198.29125 -198.29125 -0.0036873737 -0.01560768 -0.018889243 0.023434802 -198.29125 0 61300 -198.29125 -198.29125 0.00080876822 0.00034183913 0.0010922716 0.00099219391 -198.29125 0 61400 -198.29125 -198.29125 -1.4042899e-05 -0.00020357931 -0.00038669722 0.00054814783 -198.29125 0 61434 -198.29125 -198.29125 0.0001439092 3.9618113e-05 0.00023869875 0.00015341073 -198.29125 0 Loop time of 7.6255 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.291241436 -198.291247683 -198.291247683 Force two-norm initial, final = 0.0614646 1.17306e-06 Force max component initial, final = 0.045115 9.72307e-07 Final line search alpha, max atom move = 1 9.72307e-07 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1815 | 7.1815 | 7.1815 | 0.0 | 94.18 Neigh | 0.027868 | 0.027868 | 0.027868 | 0.0 | 0.37 Comm | 0.095745 | 0.095745 | 0.095745 | 0.0 | 1.26 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.00 Modify | 0.0010874 | 0.0010874 | 0.0010874 | 0.0 | 0.01 Other | | 0.3191 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61434 -198.29377 -198.29377 -0.8221682 11.076643 -9.2170229 -4.326125 -198.29377 0 61500 -198.29377 -198.29377 -0.32908056 -0.27613072 -0.31534254 -0.39576843 -198.29377 0 61600 -198.29377 -198.29377 -0.016678977 -0.016757144 -0.024810238 -0.0084695477 -198.29377 0 61700 -198.29377 -198.29377 0.0017914256 0.0036975817 0.0017125773 -3.5882323e-05 -198.29377 0 61800 -198.29377 -198.29377 1.5363751e-05 1.4742844e-05 1.5941107e-05 1.5407302e-05 -198.29377 0 61823 -198.29377 -198.29377 2.3270461e-07 2.5727794e-07 2.3834569e-07 2.0249019e-07 -198.29377 0 Loop time of 5.95288 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.293768253 -198.293774096 -198.293774096 Force two-norm initial, final = 0.0613864 5.94423e-08 Force max component initial, final = 0.0451166 1.50684e-08 Final line search alpha, max atom move = 0.5 7.53421e-09 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6 | 5.6 | 5.6 | 0.0 | 94.07 Neigh | 0.034872 | 0.034872 | 0.034872 | 0.0 | 0.59 Comm | 0.10789 | 0.10789 | 0.10789 | 0.0 | 1.81 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.0008595 | 0.0008595 | 0.0008595 | 0.0 | 0.01 Other | | 0.2091 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 61823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61823 -198.2961 -198.2961 -0.75609631 11.05594 -9.3322864 -3.9919428 -198.2961 0 61900 -198.2961 -198.2961 0.34885627 0.3088702 0.60951374 0.12818486 -198.2961 0 62000 -198.2961 -198.2961 -0.017879279 -0.06299273 -0.016846449 0.026201342 -198.2961 0 62100 -198.2961 -198.2961 0.02214062 0.020467973 0.013432065 0.032521824 -198.2961 0 62200 -198.2961 -198.2961 0.012071008 0.018014924 -0.044554051 0.06275215 -198.2961 0 62265 -198.2961 -198.2961 0.0017094977 -0.00083457499 0.00078911608 0.0051739521 -198.2961 0 Loop time of 6.8359 on 1 procs for 442 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.296098813 -198.296104234 -198.296104234 Force two-norm initial, final = 0.0612223 2.19267e-05 Force max component initial, final = 0.045032 2.10743e-05 Final line search alpha, max atom move = 1 2.10743e-05 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.357 | 6.357 | 6.357 | 0.0 | 92.99 Neigh | 0.01439 | 0.01439 | 0.01439 | 0.0 | 0.21 Comm | 0.099533 | 0.099533 | 0.099533 | 0.0 | 1.46 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.01 Other | | 0.3639 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62265 -198.29822 -198.29822 -0.6828698 11.013111 -9.4372841 -3.6244361 -198.29822 0 62300 -198.29822 -198.29822 -0.13261466 0.0021863422 -0.47081626 0.070785953 -198.29822 0 62400 -198.29822 -198.29822 0.003297012 0.001745039 0.013645431 -0.0054994336 -198.29822 0 62500 -198.29822 -198.29822 0.0054443626 0.019860058 0.0059559705 -0.0094829411 -198.29822 0 62600 -198.29822 -198.29822 0.0014431758 -0.00525537 0.016116261 -0.0065313639 -198.29822 0 62700 -198.29822 -198.29822 0.001430456 0.0043884786 0.004656779 -0.0047538895 -198.29822 0 62759 -198.29822 -198.29822 -4.1800165e-05 -0.00011027505 -5.0645548e-05 3.5520105e-05 -198.29822 0 Loop time of 7.69423 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 = -198.298216642 -198.29822163 -198.29822163 Force two-norm initial, final = 0.0609663 5.20224e-07 Force max component initial, final = 0.0448573 4.49126e-07 Final line search alpha, max atom move = 1 4.49126e-07 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2063 | 7.2063 | 7.2063 | 0.0 | 93.66 Neigh | 0.042971 | 0.042971 | 0.042971 | 0.0 | 0.56 Comm | 0.12032 | 0.12032 | 0.12032 | 0.0 | 1.56 Output | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.00 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.01 Other | | 0.3233 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62759 -198.30011 -198.30011 -0.60783817 10.950251 -9.5343942 -3.2393714 -198.30011 0 62800 -198.30011 -198.30011 0.025456358 -0.13785468 -0.018699626 0.23292338 -198.30011 0 62900 -198.30011 -198.30011 0.028929843 0.05785869 0.0054149556 0.023515884 -198.30011 0 63000 -198.30011 -198.30011 0.011511967 -0.0062106722 0.031635655 0.0091109174 -198.30011 0 63100 -198.30011 -198.30011 0.015908408 0.019495602 0.0072375178 0.020992103 -198.30011 0 63200 -198.30011 -198.30011 5.8717465e-05 -0.00025288252 9.0698022e-05 0.00033833689 -198.30011 0 63203 -198.30011 -198.30011 -0.0015169951 -0.00073606559 -0.0023559219 -0.0014589978 -198.30011 0 Loop time of 6.86074 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.30010536 -198.300109931 -198.300109931 Force two-norm initial, final = 0.060654 1.16916e-05 Force max component initial, final = 0.044601 9.59634e-06 Final line search alpha, max atom move = 1 9.59634e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3979 | 6.3979 | 6.3979 | 0.0 | 93.25 Neigh | 0.041216 | 0.041216 | 0.041216 | 0.0 | 0.60 Comm | 0.12842 | 0.12842 | 0.12842 | 0.0 | 1.87 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.001003 | 0.001003 | 0.001003 | 0.0 | 0.01 Other | | 0.2919 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63203 -198.30175 -198.30175 -0.52733027 10.864364 -9.6232894 -2.8230656 -198.30175 0 63300 -198.30175 -198.30175 0.0087324322 0.021790347 0.043589417 -0.039182468 -198.30175 0 63400 -198.30175 -198.30175 0.0034221553 0.003737395 0.0030362444 0.0034928265 -198.30175 0 63489 -198.30175 -198.30175 3.8418488e-06 1.7100966e-06 5.8532142e-06 3.9622355e-06 -198.30175 0 Loop time of 4.39444 on 1 procs for 286 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.301748797 -198.30175296 -198.30175296 Force two-norm initial, final = 0.0602703 1.50782e-07 Force max component initial, final = 0.044251 2.73046e-08 Final line search alpha, max atom move = 0.5 1.36523e-08 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1465 | 4.1465 | 4.1465 | 0.0 | 94.36 Neigh | 0.0059268 | 0.0059268 | 0.0059268 | 0.0 | 0.13 Comm | 0.034265 | 0.034265 | 0.034265 | 0.0 | 0.78 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.0129 | 0.0129 | 0.0129 | 0.0 | 0.29 Other | | 0.1947 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63489 -198.30314 -198.30314 0.064174903 11.719729 -9.2286192 -2.2985855 -198.30314 0 63500 -198.30314 -198.30314 0.2700414 0.19220263 0.12984226 0.48807932 -198.30314 0 63600 -198.30314 -198.30314 0.028111705 0.10072501 0.030638066 -0.047027958 -198.30314 0 63700 -198.30314 -198.30314 0.0013384449 0.0025880694 -0.0022751055 0.0037023707 -198.30314 0 63800 -198.30314 -198.30314 0.00019781669 -0.0070814929 -0.0031469679 0.010821911 -198.30314 0 63900 -198.30314 -198.30314 6.9625142e-05 8.2534489e-05 4.5438201e-05 8.0902736e-05 -198.30314 0 63960 -198.30314 -198.30314 8.4868592e-08 2.7773413e-07 1.1668884e-09 -2.4295241e-08 -198.30314 0 Loop time of 7.27372 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.303136879 -198.303140774 -198.303140774 Force two-norm initial, final = 0.0615084 1.09656e-08 Force max component initial, final = 0.0477347 2.04794e-09 Final line search alpha, max atom move = 0.5 1.02397e-09 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8022 | 6.8022 | 6.8022 | 0.0 | 93.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13324 | 0.13324 | 0.13324 | 0.0 | 1.83 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.0010352 | 0.0010352 | 0.0010352 | 0.0 | 0.01 Other | | 0.3371 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63960 -198.30425 -198.30425 1.6764011 11.189139 -9.2972853 3.1373497 -198.30425 0 64000 -198.30426 -198.30426 -0.53678737 -0.31882881 -0.19941605 -1.0921172 -198.30426 0 64100 -198.30426 -198.30426 -0.068378469 0.090834049 0.032545846 -0.3285153 -198.30426 0 64200 -198.30426 -198.30426 -0.0068297316 -0.0041076234 -0.0018199543 -0.014561617 -198.30426 0 64300 -198.30426 -198.30426 -0.013325903 -0.016889217 -0.023230712 0.00014222083 -198.30426 0 64400 -198.30426 -198.30426 0.0041244808 -0.0071524681 0.0039809759 0.015544934 -198.30426 0 64500 -198.30426 -198.30426 -0.0099927917 -0.0077505043 -0.007232286 -0.014995585 -198.30426 0 64600 -198.30426 -198.30426 0.00097121151 0.0011826695 -0.0034571315 0.0051880965 -198.30426 0 64700 -198.30426 -198.30426 -0.00083924585 -0.00092011166 -0.00078265271 -0.00081497319 -198.30426 0 64800 -198.30426 -198.30426 7.1578771e-07 -5.8000548e-06 -1.1714993e-06 9.1189172e-06 -198.30426 0 64900 -198.30426 -198.30426 -4.6343314e-10 2.7306943e-10 -1.0462477e-09 -6.1712114e-10 -198.30426 0 65000 -198.30426 -198.30426 4.3847083e-09 -4.5051637e-09 2.972235e-09 1.4687054e-08 -198.30426 0 65028 -198.30426 -198.30426 1.2108085e-09 3.3834577e-09 7.2825172e-09 -7.0335493e-09 -198.30426 0 Loop time of 16.4113 on 1 procs for 1068 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.304252389 -198.3042563 -198.3042563 Force two-norm initial, final = 0.0606349 4.36296e-11 Force max component initial, final = 0.0455736 2.96642e-11 Final line search alpha, max atom move = 1 2.96642e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.504 | 15.504 | 15.504 | 0.0 | 94.47 Neigh | 0.0028608 | 0.0028608 | 0.0028608 | 0.0 | 0.02 Comm | 0.27315 | 0.27315 | 0.27315 | 0.0 | 1.66 Output | 0.00056934 | 0.00056934 | 0.00056934 | 0.0 | 0.00 Modify | 0.010538 | 0.010538 | 0.010538 | 0.0 | 0.06 Other | | 0.6201 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 65028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65028 -198.30509 -198.30509 -0.26626471 10.460558 -9.8222359 -1.4371165 -198.30509 0 65100 -198.30509 -198.30509 -0.0019576402 0.015587041 -0.0032473229 -0.018212639 -198.30509 0 65200 -198.30509 -198.30509 -0.0064784309 -0.018206269 0.011630436 -0.012859459 -198.30509 0 65300 -198.30509 -198.30509 -0.00068337672 -0.0010306605 -0.00066128368 -0.00035818599 -198.30509 0 65400 -198.30509 -198.30509 -2.1953049e-05 -4.9556479e-05 -1.4643606e-05 -1.6590633e-06 -198.30509 0 65500 -198.30509 -198.30509 9.106918e-07 5.80993e-06 -6.8964981e-06 3.8186435e-06 -198.30509 0 65600 -198.30509 -198.30509 9.012672e-06 2.2359873e-05 1.0365904e-05 -5.6877609e-06 -198.30509 0 65700 -198.30509 -198.30509 -4.758128e-06 -9.7255833e-06 9.1838848e-07 -5.4671892e-06 -198.30509 0 65800 -198.30509 -198.30509 -1.6969178e-08 6.0453638e-07 -6.6877908e-07 1.3335163e-08 -198.30509 0 65891 -198.30509 -198.30509 -2.5743502e-09 4.7443238e-09 -1.1382718e-08 -1.0846566e-09 -198.30509 0 Loop time of 13.319 on 1 procs for 863 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.305085034 -198.305088182 -198.305088182 Force two-norm initial, final = 0.0587542 5.12576e-11 Force max component initial, final = 0.0426067 4.63655e-11 Final line search alpha, max atom move = 1 4.63655e-11 Iterations, force evaluations = 863 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.608 | 12.608 | 12.608 | 0.0 | 94.66 Neigh | 0.0028801 | 0.0028801 | 0.0028801 | 0.0 | 0.02 Comm | 0.19715 | 0.19715 | 0.19715 | 0.0 | 1.48 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.010108 | 0.010108 | 0.010108 | 0.0 | 0.08 Other | | 0.5003 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65891 -198.30561 -198.30561 0.34092998 11.254678 -9.3965587 -0.83532983 -198.30561 0 65900 -198.30562 -198.30562 -0.0069899388 -0.30080557 -0.16506975 0.44490551 -198.30562 0 66000 -198.30562 -198.30562 0.0096955992 -0.060855429 0.1184041 -0.028461877 -198.30562 0 66100 -198.30562 -198.30562 -0.021113605 0.032923472 -0.085750306 -0.010513981 -198.30562 0 66200 -198.30562 -198.30562 -0.0033949719 -0.00085148501 -0.0032094509 -0.0061239798 -198.30562 0 66300 -198.30562 -198.30562 3.9005544e-06 5.9916946e-06 6.5968364e-06 -8.8686788e-07 -198.30562 0 66304 -198.30562 -198.30562 4.516285e-05 5.2491193e-05 0.00040039506 -0.0003173977 -198.30562 0 Loop time of 6.36946 on 1 procs for 413 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.305613371 -198.30561639 -198.30561639 Force two-norm initial, final = 0.0598227 2.11114e-06 Force max component initial, final = 0.0458411 1.63094e-06 Final line search alpha, max atom move = 1 1.63094e-06 Iterations, force evaluations = 413 826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0452 | 6.0452 | 6.0452 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08409 | 0.08409 | 0.08409 | 0.0 | 1.32 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 0.0008812 | 0.0008812 | 0.0008812 | 0.0 | 0.01 Other | | 0.2391 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66304 -198.30583 -198.30583 -2.0986571 9.1555255 -10.029187 -5.4223103 -198.30583 0 66400 -198.30583 -198.30583 -0.15029371 -0.0488599 -0.050503381 -0.35151785 -198.30583 0 66500 -198.30583 -198.30583 -0.15171819 -0.082547761 -0.091695265 -0.28091155 -198.30583 0 66600 -198.30583 -198.30583 -0.1902907 -0.11166877 -0.11249903 -0.3467043 -198.30583 0 66700 -198.30583 -198.30583 0.016377522 0.24939736 0.021324358 -0.22158915 -198.30583 0 66800 -198.30583 -198.30583 0.029029301 0.024826611 0.0005269227 0.061734369 -198.30583 0 66900 -198.30583 -198.30583 -0.017585706 -0.015697117 -0.013626912 -0.02343309 -198.30583 0 67000 -198.30583 -198.30583 -0.00058896831 0.0015079121 0.0048239029 -0.0080987199 -198.30583 0 67100 -198.30583 -198.30583 5.2624873e-06 6.0590455e-06 4.4386809e-06 5.2897354e-06 -198.30583 0 67200 -198.30583 -198.30583 5.079318e-09 -1.3051617e-08 8.3447736e-09 1.9944798e-08 -198.30583 0 67292 -198.30583 -198.30583 4.5855229e-09 1.7163755e-09 5.4111726e-09 6.6290206e-09 -198.30583 0 Loop time of 15.1339 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.305828768 -198.305832882 -198.305832882 Force two-norm initial, final = 0.059566 4.14432e-11 Force max component initial, final = 0.0408497 2.70006e-11 Final line search alpha, max atom move = 1 2.70006e-11 Iterations, force evaluations = 988 1975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.34 | 14.34 | 14.34 | 0.0 | 94.75 Neigh | 0.0056622 | 0.0056622 | 0.0056622 | 0.0 | 0.04 Comm | 0.19351 | 0.19351 | 0.19351 | 0.0 | 1.28 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.0021443 | 0.0021443 | 0.0021443 | 0.0 | 0.01 Other | | 0.5925 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 67292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67292 -198.30572 -198.30572 0.032949471 9.8772109 -9.9451626 0.16680008 -198.30572 0 67300 -198.30573 -198.30573 0.031416428 0.028151056 0.029727746 0.036370483 -198.30573 0 67400 -198.30573 -198.30573 -0.035948563 -0.016968885 -0.046849668 -0.044027138 -198.30573 0 67500 -198.30573 -198.30573 0.0049101706 -0.026598103 -0.026477972 0.067806587 -198.30573 0 67600 -198.30573 -198.30573 -0.021532971 -0.025089903 -0.027324861 -0.012184149 -198.30573 0 67700 -198.30573 -198.30573 0.00053450167 -0.0072447886 0.0063931299 0.0024551637 -198.30573 0 67800 -198.30573 -198.30573 6.8669164e-05 0.00067602443 0.00021382521 -0.00068384214 -198.30573 0 67900 -198.30573 -198.30573 4.062611e-05 0.00066102672 -0.00017853585 -0.00036061253 -198.30573 0 68000 -198.30573 -198.30573 2.0182288e-06 3.6602254e-05 3.1654115e-05 -6.2201682e-05 -198.30573 0 68063 -198.30573 -198.30573 1.1810339e-08 4.3452504e-08 -1.9074669e-08 1.1053182e-08 -198.30573 0 Loop time of 11.8645 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.305722699 -198.305725423 -198.305725423 Force two-norm initial, final = 0.0571002 1.16752e-09 Force max component initial, final = 0.0405068 2.62973e-10 Final line search alpha, max atom move = 0.5 1.31486e-10 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.167 | 11.167 | 11.167 | 0.0 | 94.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24167 | 0.24167 | 0.24167 | 0.0 | 2.04 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.001677 | 0.001677 | 0.001677 | 0.0 | 0.01 Other | | 0.4539 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68063 -198.30556 -198.30556 0.037188827 -9.5845668 9.4073621 0.28877117 -198.30556 0 68100 -198.30556 -198.30556 0.139051 0.10552732 0.20935223 0.10227346 -198.30556 0 68200 -198.30556 -198.30556 -0.003254232 0.039841464 0.005180551 -0.054784711 -198.30556 0 68300 -198.30556 -198.30556 -0.00090812532 0.014063024 -0.0041473858 -0.012640014 -198.30556 0 68339 -198.30556 -198.30556 -0.0075597983 -0.0065216326 -0.007963722 -0.0081940402 -198.30556 0 Loop time of 4.29433 on 1 procs for 276 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.305562215 -198.30556469 -198.30556469 Force two-norm initial, final = 0.0547179 5.45455e-05 Force max component initial, final = 0.0390381 3.33744e-05 Final line search alpha, max atom move = 1 3.33744e-05 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0431 | 4.0431 | 4.0431 | 0.0 | 94.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045563 | 0.045563 | 0.045563 | 0.0 | 1.06 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.00 Modify | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.02 Other | | 0.2049 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 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 : 68339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68339 -198.30509 -198.30509 -0.88684835 -11.35635 9.2142848 -0.51847956 -198.30509 0 68400 -198.30509 -198.30509 -0.0062025083 -0.0047196213 -0.0078267085 -0.0060611951 -198.30509 0 68500 -198.30509 -198.30509 -0.00096184343 -0.0016353436 0.0066776392 -0.0079278259 -198.30509 0 68600 -198.30509 -198.30509 0.019823513 0.013545998 0.018152488 0.027772052 -198.30509 0 68700 -198.30509 -198.30509 0.00052821547 0.00057601646 0.00049779799 0.00051083197 -198.30509 0 68800 -198.30509 -198.30509 0.00019348072 0.0014568349 -0.00078068136 -9.5711328e-05 -198.30509 0 68900 -198.30509 -198.30509 3.5306293e-05 0.0002331905 -9.7995179e-05 -2.9276444e-05 -198.30509 0 69000 -198.30509 -198.30509 1.4685318e-05 1.4669381e-05 1.3840894e-05 1.5545678e-05 -198.30509 0 69068 -198.30509 -198.30509 -7.63865e-09 -9.3037112e-08 -2.1030195e-08 9.1151357e-08 -198.30509 0 Loop time of 11.2188 on 1 procs for 729 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.305088004 -198.305090956 -198.305090956 Force two-norm initial, final = 0.0596082 1.30724e-08 Force max component initial, final = 0.0462546 2.47192e-09 Final line search alpha, max atom move = 0.5 1.23596e-09 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.594 | 10.594 | 10.594 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17358 | 0.17358 | 0.17358 | 0.0 | 1.55 Output | 0.012577 | 0.012577 | 0.012577 | 0.0 | 0.11 Modify | 0.0016711 | 0.0016711 | 0.0016711 | 0.0 | 0.01 Other | | 0.4365 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 69068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69068 -198.30431 -198.30431 0.23553441 -10.421656 9.7716038 1.3566551 -198.30431 0 69100 -198.30431 -198.30431 0.1468819 0.083669153 0.19239455 0.16458201 -198.30431 0 69200 -198.30431 -198.30431 -0.0043996627 -0.012017224 0.00090696061 -0.0020887244 -198.30431 0 69300 -198.30431 -198.30431 8.5473103e-05 -0.00017394115 -0.00018290687 0.00061326732 -198.30431 0 69400 -198.30431 -198.30431 0.00059741126 -5.9117336e-06 -3.2835671e-05 0.0018309812 -198.30431 0 69445 -198.30431 -198.30431 -4.9117718e-06 -9.5492893e-06 -8.9741539e-06 3.7881278e-06 -198.30431 0 Loop time of 5.82147 on 1 procs for 377 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.30430986 -198.304312952 -198.304312952 Force two-norm initial, final = 0.0584651 7.21248e-07 Force max component initial, final = 0.0424472 2.12873e-07 Final line search alpha, max atom move = 1 2.12873e-07 Iterations, force evaluations = 377 754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4949 | 5.4949 | 5.4949 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098119 | 0.098119 | 0.098119 | 0.0 | 1.69 Output | 0.008388 | 0.008388 | 0.008388 | 0.0 | 0.14 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.01 Other | | 0.2193 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 69445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69445 -198.30324 -198.30324 0.33386285 -10.577389 9.719081 1.859897 -198.30324 0 69500 -198.30324 -198.30324 0.0076219949 0.13477572 -0.046491445 -0.065418293 -198.30324 0 69600 -198.30324 -198.30324 0.038682363 0.033656909 0.019902604 0.062487576 -198.30324 0 69627 -198.30324 -198.30324 0.0024279977 0.0020687236 0.0056515117 -0.00043624216 -198.30324 0 Loop time of 2.81156 on 1 procs for 182 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.303237547 -198.303240925 -198.303240925 Force two-norm initial, final = 0.05902 3.77924e-05 Force max component initial, final = 0.0430816 2.30172e-05 Final line search alpha, max atom move = 1 2.30172e-05 Iterations, force evaluations = 182 364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6349 | 2.6349 | 2.6349 | 0.0 | 93.72 Neigh | 0.0028689 | 0.0028689 | 0.0028689 | 0.0 | 0.10 Comm | 0.034434 | 0.034434 | 0.034434 | 0.0 | 1.22 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.00 Modify | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.01 Other | | 0.1389 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 69627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69627 -198.30189 -198.30189 -0.078926151 -11.680841 9.1864247 2.2576377 -198.30189 0 69700 -198.30189 -198.30189 0.022925282 0.011032906 0.018735941 0.039006999 -198.30189 0 69800 -198.30189 -198.30189 -0.0029524431 0.0088383905 -0.0033612708 -0.014334449 -198.30189 0 69900 -198.30189 -198.30189 -0.0034593845 -0.0039087619 -0.0044158496 -0.0020535422 -198.30189 0 70000 -198.30189 -198.30189 -4.3445454e-07 4.837858e-06 6.2971159e-06 -1.2438337e-05 -198.30189 0 70016 -198.30189 -198.30189 2.5935889e-08 -1.8527949e-06 -1.4420879e-05 1.6351482e-05 -198.30189 0 Loop time of 6.02968 on 1 procs for 389 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.30188731 -198.301891152 -198.301891152 Force two-norm initial, final = 0.0612544 5.68023e-07 Force max component initial, final = 0.0475761 1.2351e-07 Final line search alpha, max atom move = 0.5 6.1755e-08 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6841 | 5.6841 | 5.6841 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10278 | 0.10278 | 0.10278 | 0.0 | 1.70 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.01 Other | | 0.2417 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 70016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70016 -198.30028 -198.30028 -0.0019911527 -12.020267 9.5459042 2.4683892 -198.30028 0 70100 -198.30029 -198.30029 0.010000814 0.095054536 0.085118448 -0.15017054 -198.30029 0 70200 -198.30029 -198.30029 -0.02143078 -0.019125912 0.011412997 -0.056579425 -198.30029 0 70300 -198.30029 -198.30029 0.022637709 0.028952049 0.011657528 0.02730355 -198.30029 0 70400 -198.30029 -198.30029 0.016707179 0.0027617438 0.038630102 0.0087296906 -198.30029 0 70500 -198.30029 -198.30029 -0.0018561996 -0.00044732811 -0.0036015652 -0.0015197055 -198.30029 0 70597 -198.30029 -198.30029 0.00010205007 0.00013168112 3.9328249e-05 0.00013514086 -198.30029 0 Loop time of 8.96448 on 1 procs for 581 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.300284683 -198.300289016 -198.300289016 Force two-norm initial, final = 0.0633661 9.52965e-07 Force max component initial, final = 0.0489585 5.50423e-07 Final line search alpha, max atom move = 1 5.50423e-07 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5362 | 8.5362 | 8.5362 | 0.0 | 95.22 Neigh | 0.0028801 | 0.0028801 | 0.0028801 | 0.0 | 0.03 Comm | 0.077164 | 0.077164 | 0.077164 | 0.0 | 0.86 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0013111 | 0.0013111 | 0.0013111 | 0.0 | 0.01 Other | | 0.3467 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 70597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70597 -198.29844 -198.29844 0.58479225 -10.942525 9.4928563 3.2040458 -198.29844 0 70600 -198.29844 -198.29844 -0.14960111 -0.45758559 -0.34559409 0.35437634 -198.29844 0 70700 -198.29844 -198.29844 -0.0088484695 0.0097239086 -0.078730968 0.042461651 -198.29844 0 70800 -198.29844 -198.29844 -0.0041636877 -0.0073915804 -0.00034279453 -0.0047566883 -198.29844 0 70900 -198.29844 -198.29844 5.8395796e-07 7.5126588e-07 -8.0406374e-07 1.8046717e-06 -198.29844 0 70972 -198.29844 -198.29844 1.5224258e-09 -2.0747825e-07 4.0622579e-08 1.7142295e-07 -198.29844 0 Loop time of 5.82302 on 1 procs for 375 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.298440242 -198.29844476 -198.29844476 Force two-norm initial, final = 0.0604898 4.67682e-09 Force max component initial, final = 0.0445689 9.30577e-10 Final line search alpha, max atom move = 0.5 4.65289e-10 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5161 | 5.5161 | 5.5161 | 0.0 | 94.73 Neigh | 0.01686 | 0.01686 | 0.01686 | 0.0 | 0.29 Comm | 0.08244 | 0.08244 | 0.08244 | 0.0 | 1.42 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.008975 | 0.008975 | 0.008975 | 0.0 | 0.15 Other | | 0.1984 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70972 -198.29637 -198.29637 0.15427199 -11.795412 9.3698436 2.8883842 -198.29637 0 71000 -198.29637 -198.29637 0.33837981 0.92250957 -0.068493628 0.1611235 -198.29637 0 71100 -198.29637 -198.29637 -0.0071552734 -0.023351754 -0.026503809 0.028389742 -198.29637 0 71200 -198.29637 -198.29637 0.015032885 0.023398731 -0.019333004 0.041032926 -198.29637 0 71300 -198.29637 -198.29637 1.3802262e-05 -0.00011656104 -0.00016694653 0.00032491435 -198.29637 0 71339 -198.29637 -198.29637 -1.7646308e-05 -1.7068883e-05 -1.6508817e-05 -1.9361225e-05 -198.29637 0 Loop time of 5.68254 on 1 procs for 367 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 = -198.296365224 -198.296370178 -198.296370178 Force two-norm initial, final = 0.0625439 4.4253e-07 Force max component initial, final = 0.0480429 1.11886e-07 Final line search alpha, max atom move = 0.5 5.5943e-08 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2825 | 5.2825 | 5.2825 | 0.0 | 92.96 Neigh | 0.0029168 | 0.0029168 | 0.0029168 | 0.0 | 0.05 Comm | 0.1099 | 0.1099 | 0.1099 | 0.0 | 1.93 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.00 Modify | 0.00082374 | 0.00082374 | 0.00082374 | 0.0 | 0.01 Other | | 0.2862 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 2 Dangerous builds = 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 : 71339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71339 -198.29408 -198.29408 0.72939308 -11.067127 9.2975552 3.957751 -198.29408 0 71400 -198.29409 -198.29409 0.038152917 0.20569725 0.16575289 -0.25699138 -198.29409 0 71500 -198.29409 -198.29409 -0.0098217291 -0.0096526609 -0.011535057 -0.0082774698 -198.29409 0 71566 -198.29409 -198.29409 -0.0010015118 -0.0028124737 -0.0024333211 0.0022412594 -198.29409 0 Loop time of 3.55861 on 1 procs for 227 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.294081915 -198.29408729 -198.29408729 Force two-norm initial, final = 0.0611295 1.94085e-05 Force max component initial, final = 0.0450767 1.14561e-05 Final line search alpha, max atom move = 1 1.14561e-05 Iterations, force evaluations = 227 453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3257 | 3.3257 | 3.3257 | 0.0 | 93.46 Neigh | 0.065585 | 0.065585 | 0.065585 | 0.0 | 1.84 Comm | 0.054673 | 0.054673 | 0.054673 | 0.0 | 1.54 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.01 Other | | 0.1121 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 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 : 71566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71566 -198.2916 -198.2916 0.28712196 -11.165758 8.4394345 3.5876895 -198.2916 0 71600 -198.29161 -198.29161 -0.17397398 0.15673534 -0.39263203 -0.28602526 -198.29161 0 71700 -198.29161 -198.29161 -2.476844e-05 -0.0078586983 0.020484421 -0.012700028 -198.29161 0 71793 -198.29161 -198.29161 -0.00095706778 -0.0018959821 -0.0017341052 0.00075888399 -198.29161 0 Loop time of 3.53421 on 1 procs for 227 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.291601407 -198.291606684 -198.291606684 Force two-norm initial, final = 0.0589539 1.30236e-05 Force max component initial, final = 0.0454787 7.72297e-06 Final line search alpha, max atom move = 1 7.72297e-06 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3083 | 3.3083 | 3.3083 | 0.0 | 93.61 Neigh | 0.02208 | 0.02208 | 0.02208 | 0.0 | 0.62 Comm | 0.054536 | 0.054536 | 0.054536 | 0.0 | 1.54 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.01 Other | | 0.1488 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 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 : 71793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71793 -198.28894 -198.28894 0.3484709 -11.437041 8.5850572 3.8973966 -198.28894 0 71800 -198.28894 -198.28894 -0.26809155 -0.74255921 -0.70080764 0.63909219 -198.28894 0 71900 -198.28895 -198.28895 0.0008390593 -0.058510347 0.033981672 0.027045853 -198.28895 0 72000 -198.28895 -198.28895 0.0016459799 0.0027981424 0.0040769734 -0.0019371762 -198.28895 0 72100 -198.28895 -198.28895 -0.00025510791 -6.5282498e-05 -0.0002550304 -0.00044501083 -198.28895 0 72200 -198.28895 -198.28895 -3.1754252e-06 -5.4123512e-06 -4.8808293e-06 7.6690493e-07 -198.28895 0 72300 -198.28895 -198.28895 -8.5388884e-08 2.87869e-08 -1.0494718e-07 -1.8000637e-07 -198.28895 0 72400 -198.28895 -198.28895 3.0202603e-10 8.0878755e-09 -4.7070802e-09 -2.4747172e-09 -198.28895 0 72424 -198.28895 -198.28895 -1.4559746e-08 6.9223253e-09 -2.043936e-08 -3.0162205e-08 -198.28895 0 Loop time of 9.72455 on 1 procs for 631 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.28893925 -198.288945445 -198.288945445 Force two-norm initial, final = 0.0604881 1.51464e-10 Force max component initial, final = 0.0465837 1.22851e-10 Final line search alpha, max atom move = 1 1.22851e-10 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2654 | 9.2654 | 9.2654 | 0.0 | 95.28 Neigh | 0.019377 | 0.019377 | 0.019377 | 0.0 | 0.20 Comm | 0.097107 | 0.097107 | 0.097107 | 0.0 | 1.00 Output | 0.00031161 | 0.00031161 | 0.00031161 | 0.0 | 0.00 Modify | 0.021769 | 0.021769 | 0.021769 | 0.0 | 0.22 Other | | 0.3206 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 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 : 72424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72424 -198.28612 -198.28612 0.40252753 -11.418509 8.4519859 4.1741061 -198.28612 0 72500 -198.28612 -198.28612 -0.017010443 0.035978541 0.098422681 -0.18543255 -198.28612 0 72600 -198.28612 -198.28612 -0.0049769927 -0.010940041 0.0058319591 -0.0098228961 -198.28612 0 72700 -198.28612 -198.28612 0.00047793331 -0.0033681813 0.010117659 -0.0053156782 -198.28612 0 72800 -198.28612 -198.28612 0.0056993397 0.0001096108 0.0076859009 0.0093025073 -198.28612 0 72900 -198.28612 -198.28612 8.5507036e-06 7.7098966e-06 7.5197807e-06 1.0422433e-05 -198.28612 0 72923 -198.28612 -198.28612 -1.100761e-06 1.3426856e-05 -1.0381428e-05 -6.3477106e-06 -198.28612 0 Loop time of 7.69507 on 1 procs for 499 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.286116746 -198.286122987 -198.286122987 Force two-norm initial, final = 0.0604399 8.20518e-08 Force max component initial, final = 0.0465086 5.46927e-08 Final line search alpha, max atom move = 1 5.46927e-08 Iterations, force evaluations = 499 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2238 | 7.2238 | 7.2238 | 0.0 | 93.88 Neigh | 0.030368 | 0.030368 | 0.030368 | 0.0 | 0.39 Comm | 0.082966 | 0.082966 | 0.082966 | 0.0 | 1.08 Output | 0.00024557 | 0.00024557 | 0.00024557 | 0.0 | 0.00 Modify | 0.0092497 | 0.0092497 | 0.0092497 | 0.0 | 0.12 Other | | 0.3485 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 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 : 72923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72923 -198.28315 -198.28315 0.96159788 -11.044519 8.788405 5.1409073 -198.28315 0 73000 -198.28315 -198.28315 -0.040222274 -0.022291812 -0.0085185442 -0.089856464 -198.28315 0 73100 -198.28315 -198.28315 0.03988544 0.06940139 0.019020495 0.031234435 -198.28315 0 73200 -198.28315 -198.28315 -0.00039126478 -0.001679031 -0.0059449231 0.0064501597 -198.28315 0 73300 -198.28315 -198.28315 2.7583281e-05 0.0004154655 -0.00048905628 0.00015634063 -198.28315 0 73326 -198.28315 -198.28315 -5.857e-05 -9.345054e-05 -2.4341686e-05 -5.7917774e-05 -198.28315 0 Loop time of 6.22615 on 1 procs for 403 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.28314515 -198.283152103 -198.283152103 Force two-norm initial, final = 0.0613316 1.81841e-06 Force max component initial, final = 0.0449854 3.80662e-07 Final line search alpha, max atom move = 0.5 1.90331e-07 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8831 | 5.8831 | 5.8831 | 0.0 | 94.49 Neigh | 0.020789 | 0.020789 | 0.020789 | 0.0 | 0.33 Comm | 0.072143 | 0.072143 | 0.072143 | 0.0 | 1.16 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.0090721 | 0.0090721 | 0.0090721 | 0.0 | 0.15 Other | | 0.2409 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 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 : 73326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73326 -198.28005 -198.28005 0.48845928 -10.295577 8.7870258 2.9739295 -198.28005 0 73400 -198.28006 -198.28006 -0.26025402 -0.10176397 -0.57492002 -0.10407806 -198.28006 0 73500 -198.28006 -198.28006 0.0564053 0.029586306 0.064497503 0.075132092 -198.28006 0 73600 -198.28006 -198.28006 -0.0040044852 -0.0047900161 -0.0077020815 0.0004786421 -198.28006 0 73700 -198.28006 -198.28006 -0.00077345172 -0.0079742392 -0.0058068697 0.011460754 -198.28006 0 73759 -198.28006 -198.28006 0.0058952341 0.0015787201 0.0099710155 0.0061359666 -198.28006 0 Loop time of 6.74814 on 1 procs for 433 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.280054892 -198.280062546 -198.280062546 Force two-norm initial, final = 0.056624 4.81711e-05 Force max component initial, final = 0.0419352 4.06112e-05 Final line search alpha, max atom move = 1 4.06112e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3676 | 6.3676 | 6.3676 | 0.0 | 94.36 Neigh | 0.011546 | 0.011546 | 0.011546 | 0.0 | 0.17 Comm | 0.078594 | 0.078594 | 0.078594 | 0.0 | 1.16 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.00 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.01 Other | | 0.2892 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 8 Dangerous builds = 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 : 73759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73759 -198.27686 -198.27686 1.0334867 -10.921739 8.49388 5.5283191 -198.27686 0 73800 -198.27687 -198.27687 0.40133019 0.72195853 0.22504456 0.25698748 -198.27687 0 73900 -198.27687 -198.27687 0.099697672 0.023879605 0.06400542 0.21120799 -198.27687 0 74000 -198.27687 -198.27687 0.0077244462 -0.00029204547 0.0072938107 0.016171573 -198.27687 0 74100 -198.27687 -198.27687 -0.00011672086 -2.4725287e-05 -8.7718319e-05 -0.00023771898 -198.27687 0 74144 -198.27687 -198.27687 -3.8746309e-08 2.0304484e-06 -2.5807156e-06 4.3402823e-07 -198.27687 0 Loop time of 6.02173 on 1 procs for 385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.276859441 -198.276866973 -198.276866973 Force two-norm initial, final = 0.0608604 6.92586e-08 Force max component initial, final = 0.0444859 1.56175e-08 Final line search alpha, max atom move = 0.5 7.80876e-09 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6984 | 5.6984 | 5.6984 | 0.0 | 94.63 Neigh | 0.04579 | 0.04579 | 0.04579 | 0.0 | 0.76 Comm | 0.10009 | 0.10009 | 0.10009 | 0.0 | 1.66 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.02 Other | | 0.1764 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 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 : 74144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74144 -198.27356 -198.27356 1.0632989 -10.825508 8.3201132 5.6952912 -198.27356 0 74200 -198.27357 -198.27357 -0.37111702 -0.049576714 -0.66245404 -0.40132031 -198.27357 0 74300 -198.27357 -198.27357 0.016158735 0.010531052 -0.016579005 0.054524159 -198.27357 0 74398 -198.27357 -198.27357 -0.0029744034 -0.0026281374 -0.0040174124 -0.0022776604 -198.27357 0 Loop time of 3.96895 on 1 procs for 254 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.273563251 -198.273571015 -198.273571015 Force two-norm initial, final = 0.0604417 2.8057e-05 Force max component initial, final = 0.0440943 1.6363e-05 Final line search alpha, max atom move = 1 1.6363e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7068 | 3.7068 | 3.7068 | 0.0 | 93.39 Neigh | 0.019745 | 0.019745 | 0.019745 | 0.0 | 0.50 Comm | 0.065403 | 0.065403 | 0.065403 | 0.0 | 1.65 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.02 Other | | 0.1762 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 8 Dangerous builds = 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 : 74398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74398 -198.27018 -198.27018 0.58259191 -10.851194 8.0259072 4.573063 -198.27018 0 74400 -198.27019 -198.27019 0.53386713 1.4957575 -0.077261814 0.18310569 -198.27019 0 74500 -198.27019 -198.27019 0.060892855 0.0076479198 0.0094067386 0.16562391 -198.27019 0 74600 -198.27019 -198.27019 0.0025877145 0.0064258867 0.0014119605 -7.4703737e-05 -198.27019 0 74700 -198.27019 -198.27019 0.0061371415 0.009970023 0.0052422173 0.0031991842 -198.27019 0 74800 -198.27019 -198.27019 0.0033258126 -0.0028352838 -0.01163825 0.024450971 -198.27019 0 74900 -198.27019 -198.27019 0.0034288041 0.0022267214 0.0034754223 0.0045842685 -198.27019 0 75000 -198.27019 -198.27019 0.00028277779 0.001254777 0.0048879965 -0.0052944401 -198.27019 0 75100 -198.27019 -198.27019 -0.00063745641 -0.0010806018 -0.00091591482 8.4147358e-05 -198.27019 0 75139 -198.27019 -198.27019 -0.00026189154 -0.0008788699 -0.0011270148 0.0012202101 -198.27019 0 Loop time of 11.5468 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 = -198.270182985 -198.270190439 -198.270190439 Force two-norm initial, final = 0.0582369 7.66232e-06 Force max component initial, final = 0.0441993 4.97011e-06 Final line search alpha, max atom move = 1 4.97011e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.837 | 10.837 | 10.837 | 0.0 | 93.86 Neigh | 0.033232 | 0.033232 | 0.033232 | 0.0 | 0.29 Comm | 0.15534 | 0.15534 | 0.15534 | 0.0 | 1.35 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.0018339 | 0.0018339 | 0.0018339 | 0.0 | 0.02 Other | | 0.5187 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 6 Dangerous builds = 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 : 75139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75139 -198.26673 -198.26673 1.1166619 -10.575586 7.9699768 5.9555947 -198.26673 0 75200 -198.26674 -198.26674 -0.45486322 -0.085953749 0.011612485 -1.2902484 -198.26674 0 75300 -198.26674 -198.26674 -0.0090644015 -0.032784079 -0.015057015 0.02064789 -198.26674 0 75400 -198.26674 -198.26674 -2.8918362e-07 6.0902635e-07 -3.4722484e-07 -1.1293524e-06 -198.26674 0 75485 -198.26674 -198.26674 4.7739079e-08 1.3587248e-07 -3.1692407e-08 3.9037164e-08 -198.26674 0 Loop time of 5.38875 on 1 procs for 346 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.266734988 -198.266743069 -198.266743069 Force two-norm initial, final = 0.0593483 1.32782e-09 Force max component initial, final = 0.0430769 5.53481e-10 Final line search alpha, max atom move = 0.5 2.76741e-10 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9917 | 4.9917 | 4.9917 | 0.0 | 92.63 Neigh | 0.053944 | 0.053944 | 0.053944 | 0.0 | 1.00 Comm | 0.16628 | 0.16628 | 0.16628 | 0.0 | 3.09 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.01 Other | | 0.1758 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75485 -198.26323 -198.26323 1.1373904 -10.42123 7.7854726 6.0479281 -198.26323 0 75500 -198.26324 -198.26324 -0.022985959 0.086753937 -0.2814295 0.12571769 -198.26324 0 75600 -198.26324 -198.26324 0.27435378 0.24176196 0.38220548 0.19909391 -198.26324 0 75700 -198.26324 -198.26324 -0.0032660961 -0.016207972 0.0016419118 0.0047677724 -198.26324 0 75800 -198.26324 -198.26324 -8.8556432e-05 -0.0010885994 0.0011959881 -0.00037305807 -198.26324 0 75841 -198.26324 -198.26324 -0.00060367549 0.0032492492 -0.0046127894 -0.0004474863 -198.26324 0 Loop time of 5.53102 on 1 procs for 356 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.263233576 -198.263241739 -198.263241739 Force two-norm initial, final = 0.0586461 2.31687e-05 Force max component initial, final = 0.0424486 1.87885e-05 Final line search alpha, max atom move = 1 1.87885e-05 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2784 | 5.2784 | 5.2784 | 0.0 | 95.43 Neigh | 0.016957 | 0.016957 | 0.016957 | 0.0 | 0.31 Comm | 0.052235 | 0.052235 | 0.052235 | 0.0 | 0.94 Output | 0.0001688 | 0.0001688 | 0.0001688 | 0.0 | 0.00 Modify | 0.00079751 | 0.00079751 | 0.00079751 | 0.0 | 0.01 Other | | 0.1825 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 6 Dangerous builds = 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 : 75841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75841 -198.25969 -198.25969 1.1523549 -10.247009 7.5885614 6.1155124 -198.25969 0 75900 -198.2597 -198.2597 -0.023685562 -0.091468736 -0.053853535 0.074265585 -198.2597 0 76000 -198.2597 -198.2597 -0.034114421 0.048611371 -0.099232747 -0.051721886 -198.2597 0 76100 -198.2597 -198.2597 -0.0023326651 -0.006888857 0.0019722866 -0.0020814248 -198.2597 0 76170 -198.2597 -198.2597 0.00084109094 -0.00012189456 0.0016499999 0.00099516745 -198.2597 0 Loop time of 5.12334 on 1 procs for 329 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.259693099 -198.25970129 -198.25970129 Force two-norm initial, final = 0.057824 9.21016e-06 Force max component initial, final = 0.0417393 6.72073e-06 Final line search alpha, max atom move = 1 6.72073e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7893 | 4.7893 | 4.7893 | 0.0 | 93.48 Neigh | 0.057996 | 0.057996 | 0.057996 | 0.0 | 1.13 Comm | 0.075114 | 0.075114 | 0.075114 | 0.0 | 1.47 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.00 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.01 Other | | 0.2001 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 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 : 76170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76170 -198.25613 -198.25613 1.1645796 -10.062458 7.396145 6.1600519 -198.25613 0 76200 -198.25614 -198.25614 0.12123945 0.011555417 0.2090279 0.14313502 -198.25614 0 76300 -198.25614 -198.25614 -0.00051603963 0.02452611 -0.061534463 0.035460234 -198.25614 0 76400 -198.25614 -198.25614 -0.0059387743 -0.0073378291 -0.010408065 -7.0428265e-05 -198.25614 0 76500 -198.25614 -198.25614 0.0030728262 0.0034022414 0.0029663575 0.0028498798 -198.25614 0 76600 -198.25614 -198.25614 -4.7872998e-07 -9.2330615e-06 -1.2141428e-05 1.9938299e-05 -198.25614 0 76700 -198.25614 -198.25614 -1.6770252e-06 -1.6332285e-06 -1.3313026e-06 -2.0665446e-06 -198.25614 0 76788 -198.25614 -198.25614 -3.876915e-06 -3.1104561e-06 -4.7439424e-06 -3.7763463e-06 -198.25614 0 Loop time of 9.57489 on 1 procs for 618 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.256128031 -198.256136197 -198.256136197 Force two-norm initial, final = 0.0569473 2.79183e-08 Force max component initial, final = 0.040988 1.93231e-08 Final line search alpha, max atom move = 1 1.93231e-08 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9672 | 8.9672 | 8.9672 | 0.0 | 93.65 Neigh | 0.059634 | 0.059634 | 0.059634 | 0.0 | 0.62 Comm | 0.16647 | 0.16647 | 0.16647 | 0.0 | 1.74 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0013051 | 0.0013051 | 0.0013051 | 0.0 | 0.01 Other | | 0.38 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76788 -198.25255 -198.25255 1.6770002 -8.7728644 7.3083916 6.4954733 -198.25255 0 76800 -198.25256 -198.25256 1.5358617 2.1413102 0.70016058 1.7661144 -198.25256 0 76900 -198.25256 -198.25256 -0.086501031 0.021348228 -0.045936705 -0.23491461 -198.25256 0 77000 -198.25256 -198.25256 -1.1658378e-05 0.00010858578 2.2690445e-05 -0.00016625136 -198.25256 0 77100 -198.25256 -198.25256 1.8569802e-05 2.4310126e-05 2.1456738e-05 9.9425435e-06 -198.25256 0 77200 -198.25256 -198.25256 1.5654352e-08 1.2887853e-07 -1.091703e-07 2.7254822e-08 -198.25256 0 77300 -198.25256 -198.25256 2.8383342e-09 1.3486138e-08 -1.3409514e-08 8.4383788e-09 -198.25256 0 77325 -198.25256 -198.25256 -3.2587845e-10 -5.6333905e-10 -8.6565091e-10 4.5135461e-10 -198.25256 0 Loop time of 8.30153 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.252553229 -198.252561483 -198.252561483 Force two-norm initial, final = 0.0537575 8.75666e-12 Force max component initial, final = 0.0357353 3.52604e-12 Final line search alpha, max atom move = 1 3.52604e-12 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8583 | 7.8583 | 7.8583 | 0.0 | 94.66 Neigh | 0.051345 | 0.051345 | 0.051345 | 0.0 | 0.62 Comm | 0.078288 | 0.078288 | 0.078288 | 0.0 | 0.94 Output | 0.00027347 | 0.00027347 | 0.00027347 | 0.0 | 0.00 Modify | 0.0012128 | 0.0012128 | 0.0012128 | 0.0 | 0.01 Other | | 0.3121 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77325 -198.24899 -198.24899 1.1642945 -9.6512586 6.9766252 6.1675168 -198.24899 0 77400 -198.249 -198.249 -0.12224436 -0.091125148 -0.1043399 -0.17126802 -198.249 0 77500 -198.249 -198.249 0.00014037889 -0.0061469837 -0.00028869605 0.0068568164 -198.249 0 77600 -198.249 -198.249 0.0048289027 0.0048292312 0.0096088315 4.8645313e-05 -198.249 0 77622 -198.249 -198.249 -0.00031283637 -0.00037160273 -0.00034535429 -0.00022155211 -198.249 0 Loop time of 4.66334 on 1 procs for 297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.248989456 -198.248997428 -198.248997428 Force two-norm initial, final = 0.0548647 3.16043e-06 Force max component initial, final = 0.0393139 1.51381e-06 Final line search alpha, max atom move = 1 1.51381e-06 Iterations, force evaluations = 297 594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3119 | 4.3119 | 4.3119 | 0.0 | 92.46 Neigh | 0.084188 | 0.084188 | 0.084188 | 0.0 | 1.81 Comm | 0.064796 | 0.064796 | 0.064796 | 0.0 | 1.39 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.01 Other | | 0.2017 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 77622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77622 -198.24545 -198.24545 1.6620104 -8.1068121 6.2516475 6.8411959 -198.24545 0 77700 -198.24546 -198.24546 -0.10229789 -0.37174244 -0.12231521 0.18716396 -198.24546 0 77800 -198.24546 -198.24546 0.069172552 0.13605314 0.11663447 -0.045169957 -198.24546 0 77900 -198.24546 -198.24546 -0.030996926 -0.01074808 -0.013542386 -0.068700311 -198.24546 0 78000 -198.24546 -198.24546 0.0084959274 0.0062335436 0.012791169 0.0064630693 -198.24546 0 78100 -198.24546 -198.24546 0.0002537218 0.00022309091 0.0047330147 -0.0041949402 -198.24546 0 78200 -198.24546 -198.24546 -0.0083040309 -0.0072135917 -0.0023205041 -0.015377997 -198.24546 0 78300 -198.24546 -198.24546 -0.00049817926 -0.00099186099 -0.00064026568 0.00013758891 -198.24546 0 78360 -198.24546 -198.24546 -1.0195295e-06 4.3111011e-06 -4.1061838e-06 -3.2635058e-06 -198.24546 0 Loop time of 11.3438 on 1 procs for 738 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.245450057 -198.245458252 -198.245458252 Force two-norm initial, final = 0.0504115 9.7235e-07 Force max component initial, final = 0.033023 2.04973e-07 Final line search alpha, max atom move = 0.5 1.02486e-07 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.761 | 10.761 | 10.761 | 0.0 | 94.86 Neigh | 0.008611 | 0.008611 | 0.008611 | 0.0 | 0.08 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 1.00 Output | 0.00031662 | 0.00031662 | 0.00031662 | 0.0 | 0.00 Modify | 0.0097735 | 0.0097735 | 0.0097735 | 0.0 | 0.09 Other | | 0.451 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78360 -198.24195 -198.24195 1.1414256 -9.1756476 6.532175 6.0677494 -198.24195 0 78400 -198.24195 -198.24195 -0.35732432 -0.8630959 -0.2986287 0.089751652 -198.24195 0 78500 -198.24195 -198.24195 0.014275942 0.020619114 0.031410535 -0.0092018213 -198.24195 0 78600 -198.24196 -198.24196 0.0060711392 0.0088827351 0.013136784 -0.0038061013 -198.24196 0 78700 -198.24196 -198.24196 0.014984785 0.0087596408 0.021599001 0.014595714 -198.24196 0 78800 -198.24196 -198.24196 -6.9708141e-06 -2.1530746e-05 -1.5636827e-05 1.6255131e-05 -198.24196 0 78833 -198.24196 -198.24196 -1.7784966e-07 -4.5352481e-07 -7.3251888e-07 6.5249471e-07 -198.24196 0 Loop time of 7.27503 on 1 procs for 473 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.24194743 -198.241955006 -198.241955006 Force two-norm initial, final = 0.0523551 1.20757e-08 Force max component initial, final = 0.0373775 2.98387e-09 Final line search alpha, max atom move = 0.5 1.49193e-09 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8488 | 6.8488 | 6.8488 | 0.0 | 94.14 Neigh | 0.033419 | 0.033419 | 0.033419 | 0.0 | 0.46 Comm | 0.11856 | 0.11856 | 0.11856 | 0.0 | 1.63 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.00 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.01 Other | | 0.273 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78833 -198.23849 -198.23849 1.1304111 -8.9116732 6.3062368 5.9966697 -198.23849 0 78900 -198.23849 -198.23849 0.051175279 0.019291274 0.032339565 0.101895 -198.23849 0 79000 -198.23849 -198.23849 -0.00045711139 -4.7401895e-05 -0.0026146052 0.0012906729 -198.23849 0 79100 -198.23849 -198.23849 -0.0059668696 -0.006942201 -0.0045545443 -0.0064038635 -198.23849 0 79200 -198.23849 -198.23849 1.4633347e-05 0.00086541613 -0.0012647324 0.00044321627 -198.23849 0 79300 -198.23849 -198.23849 -1.8857927e-06 1.0213262e-06 -3.2485544e-06 -3.43015e-06 -198.23849 0 79400 -198.23849 -198.23849 3.3986117e-08 7.4014842e-08 -6.8295898e-09 3.4773099e-08 -198.23849 0 79479 -198.23849 -198.23849 -8.7835557e-09 -1.6809367e-08 -7.0480663e-09 -2.4932338e-09 -198.23849 0 Loop time of 9.90521 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.238485574 -198.238492898 -198.238492898 Force two-norm initial, final = 0.0509793 7.63984e-11 Force max component initial, final = 0.0363025 6.84786e-11 Final line search alpha, max atom move = 1 6.84786e-11 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2331 | 9.2331 | 9.2331 | 0.0 | 93.21 Neigh | 0.022463 | 0.022463 | 0.022463 | 0.0 | 0.23 Comm | 0.18895 | 0.18895 | 0.18895 | 0.0 | 1.91 Output | 0.00025344 | 0.00025344 | 0.00025344 | 0.0 | 0.00 Modify | 0.0013654 | 0.0013654 | 0.0013654 | 0.0 | 0.01 Other | | 0.4591 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79479 -198.23508 -198.23508 1.1154174 -8.6343085 6.0756464 5.9049143 -198.23508 0 79500 -198.23508 -198.23508 -0.13223988 -0.19172821 0.067217914 -0.27220933 -198.23508 0 79600 -198.23508 -198.23508 0.16673358 -0.0046416351 0.13742371 0.36741867 -198.23508 0 79700 -198.23508 -198.23508 0.0035287226 0.028568139 0.022701694 -0.040683665 -198.23508 0 79800 -198.23508 -198.23508 -0.0051428855 -0.0045969659 -0.0049318084 -0.0058998823 -198.23508 0 79900 -198.23508 -198.23508 -0.00074595407 -0.00061853168 -0.00094905451 -0.00067027601 -198.23508 0 79992 -198.23508 -198.23508 1.4172498e-05 -8.8269793e-07 1.3185882e-05 3.0214311e-05 -198.23508 0 Loop time of 7.96873 on 1 procs for 513 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.235076742 -198.235083778 -198.235083778 Force two-norm initial, final = 0.0495168 1.4005e-07 Force max component initial, final = 0.035173 1.2308e-07 Final line search alpha, max atom move = 1 1.2308e-07 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4929 | 7.4929 | 7.4929 | 0.0 | 94.03 Neigh | 0.046994 | 0.046994 | 0.046994 | 0.0 | 0.59 Comm | 0.1012 | 0.1012 | 0.1012 | 0.0 | 1.27 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.00 Modify | 0.0011048 | 0.0011048 | 0.0011048 | 0.0 | 0.01 Other | | 0.3263 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 79992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79992 -198.23173 -198.23173 1.0966121 -8.3441643 5.8406849 5.7933159 -198.23173 0 80000 -198.23174 -198.23174 0.34027952 0.14085336 0.14325766 0.73672753 -198.23174 0 80100 -198.23174 -198.23174 0.22449655 0.12107868 0.096686198 0.45572478 -198.23174 0 80200 -198.23174 -198.23174 -0.00066173377 -0.012634441 0.0077194517 0.002929788 -198.23174 0 80300 -198.23174 -198.23174 -0.0019063433 0.00060927095 0.0013399297 -0.0076682304 -198.23174 0 80400 -198.23174 -198.23174 -0.00024267565 -0.0023799243 -0.0011284015 0.0027802989 -198.23174 0 80500 -198.23174 -198.23174 0.00028308345 0.0020243377 0.0017493455 -0.0029244329 -198.23174 0 80600 -198.23174 -198.23174 -0.0001986086 -0.00088088346 -0.001028661 0.0013137187 -198.23174 0 80700 -198.23174 -198.23174 0.00012683407 4.6981615e-05 4.4474972e-05 0.00028904561 -198.23174 0 80800 -198.23174 -198.23174 1.6737789e-07 4.7152583e-07 4.1739304e-07 -3.867852e-07 -198.23174 0 80844 -198.23174 -198.23174 1.0635848e-07 2.7648351e-07 2.4912868e-07 -2.0653675e-07 -198.23174 0 Loop time of 13.033 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 = -198.231732298 -198.231739013 -198.231739013 Force two-norm initial, final = 0.0479705 1.75029e-09 Force max component initial, final = 0.0339913 1.12637e-09 Final line search alpha, max atom move = 1 1.12637e-09 Iterations, force evaluations = 852 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.297 | 12.297 | 12.297 | 0.0 | 94.35 Neigh | 0.036493 | 0.036493 | 0.036493 | 0.0 | 0.28 Comm | 0.15519 | 0.15519 | 0.15519 | 0.0 | 1.19 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.0018518 | 0.0018518 | 0.0018518 | 0.0 | 0.01 Other | | 0.5418 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80844 -198.22846 -198.22846 1.5803733 -6.9591026 5.7200213 5.9802011 -198.22846 0 80900 -198.22847 -198.22847 -0.068092706 -0.16827703 0.28073169 -0.31673278 -198.22847 0 81000 -198.22847 -198.22847 -0.042871819 -0.18514035 0.034045077 0.022479816 -198.22847 0 81100 -198.22847 -198.22847 -0.0020411769 0.027624604 -0.024395155 -0.009352979 -198.22847 0 81200 -198.22847 -198.22847 -0.012118802 -0.024779104 -0.031515836 0.019938534 -198.22847 0 81300 -198.22847 -198.22847 -0.0022255935 0.0058441307 0.0047285355 -0.017249447 -198.22847 0 81400 -198.22847 -198.22847 0.0079900199 0.00035890527 -0.00062958078 0.024240735 -198.22847 0 81500 -198.22847 -198.22847 0.00095366412 -0.00035201563 4.7376889e-05 0.0031656311 -198.22847 0 81600 -198.22847 -198.22847 0.0010394508 0.0014378924 0.0012741768 0.0004062832 -198.22847 0 81645 -198.22847 -198.22847 -7.6862344e-07 -9.557159e-07 7.2282994e-08 -1.4224374e-06 -198.22847 0 Loop time of 12.3615 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 = linesearch alpha is zero Energy initial, next-to-last, final = -198.228464906 -198.228471461 -198.228471461 Force two-norm initial, final = 0.0442996 1.66888e-08 Force max component initial, final = 0.0283493 5.79453e-09 Final line search alpha, max atom move = 0.5 2.89727e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.64 | 11.64 | 11.64 | 0.0 | 94.16 Neigh | 0.074364 | 0.074364 | 0.074364 | 0.0 | 0.60 Comm | 0.16037 | 0.16037 | 0.16037 | 0.0 | 1.30 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0017223 | 0.0017223 | 0.0017223 | 0.0 | 0.01 Other | | 0.4851 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 12 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81645 -198.22529 -198.22529 1.04099 -7.7412308 5.3560656 5.5081353 -198.22529 0 81700 -198.2253 -198.2253 -0.64306668 -1.1209654 -0.61177483 -0.19645976 -198.2253 0 81800 -198.2253 -198.2253 -0.0028879653 -0.0032104217 0.006866611 -0.012320085 -198.2253 0 81876 -198.2253 -198.2253 0.00035061001 -0.0030463495 0.0043940334 -0.00029585388 -198.2253 0 Loop time of 3.62268 on 1 procs for 231 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.225290069 -198.225296198 -198.225296198 Force two-norm initial, final = 0.0446609 2.36279e-05 Force max component initial, final = 0.0315359 1.78998e-05 Final line search alpha, max atom move = 1 1.78998e-05 Iterations, force evaluations = 231 462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3545 | 3.3545 | 3.3545 | 0.0 | 92.60 Neigh | 0.062259 | 0.062259 | 0.062259 | 0.0 | 1.72 Comm | 0.067736 | 0.067736 | 0.067736 | 0.0 | 1.87 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.00 Modify | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.01 Other | | 0.1376 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 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 : 81876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81876 -198.22221 -198.22221 1.0120413 -7.4192643 5.1139509 5.3414371 -198.22221 0 81900 -198.22222 -198.22222 -0.19654487 -0.21829436 -0.16589017 -0.20545008 -198.22222 0 82000 -198.22222 -198.22222 -0.028402178 -0.13032194 -0.025144534 0.070259946 -198.22222 0 82100 -198.22222 -198.22222 -0.016087552 -0.020860929 -0.02685559 -0.00054613603 -198.22222 0 82200 -198.22222 -198.22222 0.00092445221 0.0050956179 0.010699028 -0.013021289 -198.22222 0 82300 -198.22222 -198.22222 -0.0078187767 -0.0095882041 -0.0089653975 -0.0049027284 -198.22222 0 82364 -198.22222 -198.22222 -0.0023785394 -0.0014361852 -0.0025758984 -0.0031235346 -198.22222 0 Loop time of 7.529 on 1 procs for 488 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.222210702 -198.222216302 -198.222216302 Force two-norm initial, final = 0.0428986 2.61251e-05 Force max component initial, final = 0.0302244 1.27244e-05 Final line search alpha, max atom move = 1 1.27244e-05 Iterations, force evaluations = 488 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0483 | 7.0483 | 7.0483 | 0.0 | 93.62 Neigh | 0.038607 | 0.038607 | 0.038607 | 0.0 | 0.51 Comm | 0.086883 | 0.086883 | 0.086883 | 0.0 | 1.15 Output | 0.00020838 | 0.00020838 | 0.00020838 | 0.0 | 0.00 Modify | 0.0010309 | 0.0010309 | 0.0010309 | 0.0 | 0.01 Other | | 0.3539 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82364 -198.21924 -198.21924 0.97687471 -7.0822163 4.8570181 5.1558223 -198.21924 0 82400 -198.21924 -198.21924 -0.29663366 0.28334124 -0.12356358 -1.0496786 -198.21924 0 82500 -198.21924 -198.21924 -0.048862039 0.007952486 -0.083375065 -0.071163537 -198.21924 0 82600 -198.21924 -198.21924 0.0052383672 0.0083230508 0.0024372133 0.0049548375 -198.21924 0 82670 -198.21924 -198.21924 0.00078862758 0.00047495425 0.0020780718 -0.00018714332 -198.21924 0 Loop time of 4.80781 on 1 procs for 306 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.219235991 -198.219241154 -198.219241154 Force two-norm initial, final = 0.0410253 1.05231e-05 Force max component initial, final = 0.0288516 8.46552e-06 Final line search alpha, max atom move = 1 8.46552e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4793 | 4.4793 | 4.4793 | 0.0 | 93.17 Neigh | 0.059206 | 0.059206 | 0.059206 | 0.0 | 1.23 Comm | 0.060951 | 0.060951 | 0.060951 | 0.0 | 1.27 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.00 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.01 Other | | 0.2075 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82670 -198.21637 -198.21637 0.94460312 -6.7352188 4.6086489 4.9603792 -198.21637 0 82700 -198.21638 -198.21638 0.47664017 0.19305028 0.2786421 0.95822814 -198.21638 0 82800 -198.21638 -198.21638 0.067910547 0.10969982 0.044870844 0.049160978 -198.21638 0 82900 -198.21638 -198.21638 -0.014121876 -0.020406787 -0.008556802 -0.013402038 -198.21638 0 82911 -198.21638 -198.21638 0.005548023 -0.00067204987 0.0063325515 0.010983567 -198.21638 0 Loop time of 3.76534 on 1 procs for 241 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.216374853 -198.216379628 -198.216379628 Force two-norm initial, final = 0.0391192 5.27429e-05 Force max component initial, final = 0.0274383 4.47449e-05 Final line search alpha, max atom move = 1 4.47449e-05 Iterations, force evaluations = 241 482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5236 | 3.5236 | 3.5236 | 0.0 | 93.58 Neigh | 0.033051 | 0.033051 | 0.033051 | 0.0 | 0.88 Comm | 0.059726 | 0.059726 | 0.059726 | 0.0 | 1.59 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.01 Other | | 0.1483 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82911 -198.21364 -198.21364 0.91106304 -6.3820124 4.3568938 4.7583077 -198.21364 0 83000 -198.21364 -198.21364 0.19235831 0.1178002 0.3758699 0.083404826 -198.21364 0 83100 -198.21364 -198.21364 0.0021721601 -0.00064327128 0.00014396789 0.0070157838 -198.21364 0 83137 -198.21364 -198.21364 0.00052275206 0.0013711138 0.0034637243 -0.0032665819 -198.21364 0 Loop time of 3.50967 on 1 procs for 226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.213635752 -198.2136401 -198.2136401 Force two-norm initial, final = 0.037175 2.65503e-05 Force max component initial, final = 0.0259996 1.41106e-05 Final line search alpha, max atom move = 1 1.41106e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2876 | 3.2876 | 3.2876 | 0.0 | 93.67 Neigh | 0.042758 | 0.042758 | 0.042758 | 0.0 | 1.22 Comm | 0.026248 | 0.026248 | 0.026248 | 0.0 | 0.75 Output | 0.008286 | 0.008286 | 0.008286 | 0.0 | 0.24 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.01 Other | | 0.1443 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 83137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83137 -198.21103 -198.21103 1.3665034 -5.0916351 4.3588907 4.8322545 -198.21103 0 83200 -198.21104 -198.21104 0.018602581 0.22242427 0.024635232 -0.19125176 -198.21104 0 83300 -198.21104 -198.21104 -0.086387295 -0.050759385 -0.037751776 -0.17065073 -198.21104 0 83400 -198.21104 -198.21104 -0.057407488 -0.039871571 -0.063187013 -0.069163881 -198.21104 0 83500 -198.21104 -198.21104 0.031482509 0.050623507 0.045349356 -0.0015253364 -198.21104 0 83600 -198.21104 -198.21104 -0.013902755 -0.011070824 -0.019867658 -0.010769782 -198.21104 0 83700 -198.21104 -198.21104 0.0093387264 0.009937924 0.014094264 0.0039839916 -198.21104 0 83800 -198.21104 -198.21104 -0.0076839216 -0.010404949 -0.0052893601 -0.0073574556 -198.21104 0 83900 -198.21104 -198.21104 -6.3980124e-05 -0.00058696942 -0.00037356502 0.00076859407 -198.21104 0 84000 -198.21104 -198.21104 3.5542003e-08 3.3324422e-07 -3.1926591e-07 9.2647699e-08 -198.21104 0 84100 -198.21104 -198.21104 3.0859223e-08 1.015708e-09 2.4287221e-08 6.727474e-08 -198.21104 0 84200 -198.21104 -198.21104 -2.7446568e-08 -4.8066154e-08 -4.4685815e-09 -2.9804968e-08 -198.21104 0 84252 -198.21104 -198.21104 2.0875746e-08 -1.1621896e-09 4.229071e-08 2.1498717e-08 -198.21104 0 Loop time of 17.2099 on 1 procs for 1115 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.211033935 -198.211038017 -198.211038017 Force two-norm initial, final = 0.0338735 1.94929e-10 Force max component initial, final = 0.0207429 1.72287e-10 Final line search alpha, max atom move = 1 1.72287e-10 Iterations, force evaluations = 1115 2230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.397 | 16.397 | 16.397 | 0.0 | 95.28 Neigh | 0.030103 | 0.030103 | 0.030103 | 0.0 | 0.17 Comm | 0.23171 | 0.23171 | 0.23171 | 0.0 | 1.35 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.00 Modify | 0.0024784 | 0.0024784 | 0.0024784 | 0.0 | 0.01 Other | | 0.5481 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 4 Dangerous builds = 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 : 84252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84252 -198.20857 -198.20857 0.81448161 -5.6576118 3.8262327 4.2748239 -198.20857 0 84300 -198.20857 -198.20857 -0.15575198 -0.20984833 -0.12593362 -0.13147399 -198.20857 0 84400 -198.20857 -198.20857 0.058409509 0.079726608 0.033439919 0.062062 -198.20857 0 84500 -198.20857 -198.20857 -0.000786364 -0.00011087221 0.00065638873 -0.0029046085 -198.20857 0 84600 -198.20857 -198.20857 -0.0004415184 -0.00032435462 -0.00054181259 -0.00045838799 -198.20857 0 84700 -198.20857 -198.20857 -8.7290457e-06 -1.3315649e-05 -1.6414575e-06 -1.1230031e-05 -198.20857 0 84727 -198.20857 -198.20857 -6.9020608e-06 2.0540247e-06 -7.7320163e-06 -1.5028191e-05 -198.20857 0 Loop time of 7.3412 on 1 procs for 475 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.208569871 -198.208573384 -198.208573384 Force two-norm initial, final = 0.0330135 7.036e-08 Force max component initial, final = 0.0230489 6.12237e-08 Final line search alpha, max atom move = 1 6.12237e-08 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8829 | 6.8829 | 6.8829 | 0.0 | 93.76 Neigh | 0.031877 | 0.031877 | 0.031877 | 0.0 | 0.43 Comm | 0.098238 | 0.098238 | 0.098238 | 0.0 | 1.34 Output | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.00 Modify | 0.0010362 | 0.0010362 | 0.0010362 | 0.0 | 0.01 Other | | 0.3269 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 8 Dangerous builds = 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 : 84727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84727 -198.20625 -198.20625 0.76871719 -5.2791095 3.5628034 4.0224576 -198.20625 0 84800 -198.20625 -198.20625 0.0128745 0.049441799 0.051268926 -0.062087226 -198.20625 0 84900 -198.20625 -198.20625 -0.015961143 -0.0034075703 -0.056586007 0.01211015 -198.20625 0 85000 -198.20625 -198.20625 -0.0009112843 -0.0018126185 -0.0021533346 0.0012321002 -198.20625 0 85002 -198.20625 -198.20625 -0.0027529562 0.0026484953 -0.0067699294 -0.0041374345 -198.20625 0 Loop time of 4.25545 on 1 procs for 275 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.206249615 -198.206252718 -198.206252718 Force two-norm initial, final = 0.0308664 3.41807e-05 Force max component initial, final = 0.021507 2.75803e-05 Final line search alpha, max atom move = 1 2.75803e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9986 | 3.9986 | 3.9986 | 0.0 | 93.96 Neigh | 0.016947 | 0.016947 | 0.016947 | 0.0 | 0.40 Comm | 0.058374 | 0.058374 | 0.058374 | 0.0 | 1.37 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.00 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.01 Other | | 0.1809 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85002 -198.20408 -198.20408 0.71803592 -4.8910692 3.2905143 3.7546627 -198.20408 0 85100 -198.20408 -198.20408 0.24673387 0.18999804 0.27461555 0.27558802 -198.20408 0 85200 -198.20408 -198.20408 -0.012181871 -0.01566655 -0.015150303 -0.0057287616 -198.20408 0 85300 -198.20408 -198.20408 -0.008522202 -0.0069767275 -0.0082679292 -0.010321949 -198.20408 0 85400 -198.20408 -198.20408 -0.0019508917 -0.0072316725 0.0016478712 -0.00026887391 -198.20408 0 85500 -198.20408 -198.20408 -1.9792888e-05 -0.00036818418 -0.00030230739 0.00061111291 -198.20408 0 85600 -198.20408 -198.20408 0.00069452347 0.002048744 -0.0017200156 0.001754842 -198.20408 0 85700 -198.20408 -198.20408 9.1562558e-05 0.00012469459 9.6906864e-05 5.3086215e-05 -198.20408 0 85713 -198.20408 -198.20408 -4.3746136e-07 -3.6480472e-07 -2.0956931e-06 1.1481138e-06 -198.20408 0 Loop time of 10.9065 on 1 procs for 711 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.204079675 -198.204082379 -198.204082379 Force two-norm initial, final = 0.0286415 4.2335e-07 Force max component initial, final = 0.0199263 8.94211e-08 Final line search alpha, max atom move = 0.5 4.47106e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.212 | 10.212 | 10.212 | 0.0 | 93.63 Neigh | 0.005589 | 0.005589 | 0.005589 | 0.0 | 0.05 Comm | 0.17692 | 0.17692 | 0.17692 | 0.0 | 1.62 Output | 0.00030065 | 0.00030065 | 0.00030065 | 0.0 | 0.00 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.01 Other | | 0.5099 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 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 : 85713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85713 -198.20207 -198.20207 0.67084698 -4.5019987 3.0298456 3.4846941 -198.20207 0 85800 -198.20207 -198.20207 -0.090720587 -0.08371815 -0.055226461 -0.13321715 -198.20207 0 85900 -198.20207 -198.20207 -0.077280896 -0.070306765 -0.13071349 -0.030822432 -198.20207 0 86000 -198.20207 -198.20207 -0.024856089 -0.04442427 -0.038398586 0.0082545897 -198.20207 0 86100 -198.20207 -198.20207 -0.0012684681 0.00068327909 -0.050100383 0.0456117 -198.20207 0 86200 -198.20207 -198.20207 0.00023753895 0.00024938565 0.0006460559 -0.00018282469 -198.20207 0 86300 -198.20207 -198.20207 -1.7783393e-06 7.9516683e-05 4.7600406e-06 -8.9611741e-05 -198.20207 0 86400 -198.20207 -198.20207 -5.3372242e-07 -5.5938014e-07 -5.7537336e-07 -4.6641376e-07 -198.20207 0 86500 -198.20207 -198.20207 -9.0798178e-08 -7.4997907e-08 -2.3714743e-08 -1.7368189e-07 -198.20207 0 86600 -198.20207 -198.20207 9.2347344e-10 1.0777193e-09 1.0329249e-09 6.5977616e-10 -198.20207 0 86655 -198.20207 -198.20207 -2.4529042e-09 -2.809242e-09 -2.7840784e-09 -1.7653921e-09 -198.20207 0 Loop time of 14.5041 on 1 procs for 942 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.202065899 -198.202068223 -198.202068223 Force two-norm initial, final = 0.0264306 1.77243e-11 Force max component initial, final = 0.0183413 1.14453e-11 Final line search alpha, max atom move = 1 1.14453e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.712 | 13.712 | 13.712 | 0.0 | 94.54 Neigh | 0.013824 | 0.013824 | 0.013824 | 0.0 | 0.10 Comm | 0.17754 | 0.17754 | 0.17754 | 0.0 | 1.22 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.010159 | 0.010159 | 0.010159 | 0.0 | 0.07 Other | | 0.5898 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 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 : 86655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86655 -198.20021 -198.20021 0.61906738 -4.1045009 2.7606825 3.2010205 -198.20021 0 86700 -198.20022 -198.20022 -0.09376624 -0.13024741 -0.078208468 -0.072842836 -198.20022 0 86800 -198.20022 -198.20022 0.0088119423 -0.0061172987 0.0072972248 0.025255901 -198.20022 0 86900 -198.20022 -198.20022 0.022434297 0.0097598664 0.034519758 0.023023268 -198.20022 0 86951 -198.20022 -198.20022 -0.0030585758 -0.014547532 0.010235162 -0.0048633582 -198.20022 0 Loop time of 4.56612 on 1 procs for 296 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.20021365 -198.200215611 -198.200215611 Force two-norm initial, final = 0.0241494 7.95555e-05 Force max component initial, final = 0.016722 5.92692e-05 Final line search alpha, max atom move = 1 5.92692e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3311 | 4.3311 | 4.3311 | 0.0 | 94.85 Neigh | 0.0028532 | 0.0028532 | 0.0028532 | 0.0 | 0.06 Comm | 0.087861 | 0.087861 | 0.087861 | 0.0 | 1.92 Output | 0.012422 | 0.012422 | 0.012422 | 0.0 | 0.27 Modify | 0.0088248 | 0.0088248 | 0.0088248 | 0.0 | 0.19 Other | | 0.123 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86951 -198.19853 -198.19853 0.55761481 -3.592955 2.7674393 2.4983601 -198.19853 0 87000 -198.19854 -198.19854 -0.022790175 -0.016394555 -0.037706697 -0.014269272 -198.19854 0 87100 -198.19854 -198.19854 0.043580192 0.018079965 0.083689655 0.028970955 -198.19854 0 87200 -198.19854 -198.19854 -0.00042883628 0.00060947662 -0.0019263931 3.0407668e-05 -198.19854 0 87224 -198.19854 -198.19854 5.0799526e-05 0.00030640575 -0.0004868072 0.00033280003 -198.19854 0 Loop time of 4.17449 on 1 procs for 273 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.198533593 -198.198535296 -198.198535296 Force two-norm initial, final = 0.0212381 1.31439e-05 Force max component initial, final = 0.014638 2.2953e-06 Final line search alpha, max atom move = 1 2.2953e-06 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9707 | 3.9707 | 3.9707 | 0.0 | 95.12 Neigh | 0.0028143 | 0.0028143 | 0.0028143 | 0.0 | 0.07 Comm | 0.061703 | 0.061703 | 0.061703 | 0.0 | 1.48 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.01 Other | | 0.1385 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87224 -198.19704 -198.19704 0.24283069 -3.916844 2.2132818 2.4320543 -198.19704 0 87300 -198.19704 -198.19704 0.10785409 0.088888456 0.10747471 0.12719909 -198.19704 0 87400 -198.19704 -198.19704 -0.0020030423 -0.00047768703 -0.0019568226 -0.0035746173 -198.19704 0 87500 -198.19704 -198.19704 -0.0070308124 0.0031161889 -0.028222543 0.0040139166 -198.19704 0 87531 -198.19704 -198.19704 0.0030713818 -0.0016035021 0.00034622655 0.010471421 -198.19704 0 Loop time of 4.70217 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 = -198.197035074 -198.197036377 -198.197036377 Force two-norm initial, final = 0.020946 4.63001e-05 Force max component initial, final = 0.0159576 4.26614e-05 Final line search alpha, max atom move = 1 4.26614e-05 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4397 | 4.4397 | 4.4397 | 0.0 | 94.42 Neigh | 0.022299 | 0.022299 | 0.022299 | 0.0 | 0.47 Comm | 0.056572 | 0.056572 | 0.056572 | 0.0 | 1.20 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.00 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.01 Other | | 0.1828 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7129 ave 7129 max 7129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87531 -198.19571 -198.19571 0.44082182 -2.911886 1.940947 2.2934045 -198.19571 0 87600 -198.19572 -198.19572 0.010503202 0.15960909 -0.024349186 -0.1037503 -198.19572 0 87700 -198.19572 -198.19572 -0.0019156166 -4.5223378e-05 -0.0047797408 -0.00092188569 -198.19572 0 87800 -198.19572 -198.19572 -4.3190654e-06 -5.7035965e-05 -2.0520771e-05 6.459954e-05 -198.19572 0 87831 -198.19572 -198.19572 4.1680265e-06 1.0920556e-05 2.01073e-06 -4.2720627e-07 -198.19572 0 Loop time of 4.62483 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 = -198.195714177 -198.195715203 -198.195715203 Force two-norm initial, final = 0.0171545 9.08159e-08 Force max component initial, final = 0.0118634 4.44925e-08 Final line search alpha, max atom move = 1 4.44925e-08 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4048 | 4.4048 | 4.4048 | 0.0 | 95.24 Neigh | 0.0028408 | 0.0028408 | 0.0028408 | 0.0 | 0.06 Comm | 0.047311 | 0.047311 | 0.047311 | 0.0 | 1.02 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.00 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.01 Other | | 0.1691 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87831 -198.19457 -198.19457 0.88713736 -2.245675 1.6663143 3.2407727 -198.19457 0 87900 -198.19457 -198.19457 -0.0095187746 -0.014594751 -0.025956217 0.011994644 -198.19457 0 88000 -198.19457 -198.19457 0.0035560252 0.0041245814 0.0022057289 0.0043377653 -198.19457 0 88100 -198.19457 -198.19457 -0.00015195965 -0.00019716488 -0.00046081932 0.00020210524 -198.19457 0 88186 -198.19457 -198.19457 5.0143787e-08 -7.5388181e-08 -6.7774974e-08 2.9359452e-07 -198.19457 0 Loop time of 5.43185 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.194572389 -198.194573482 -198.194573482 Force two-norm initial, final = 0.0175214 2.53197e-07 Force max component initial, final = 0.0132033 5.91001e-08 Final line search alpha, max atom move = 0.5 2.95501e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0771 | 5.0771 | 5.0771 | 0.0 | 93.47 Neigh | 0.002872 | 0.002872 | 0.002872 | 0.0 | 0.05 Comm | 0.10448 | 0.10448 | 0.10448 | 0.0 | 1.92 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.00075674 | 0.00075674 | 0.00075674 | 0.0 | 0.01 Other | | 0.2465 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88186 -198.19362 -198.19362 0.57079777 -1.9515259 1.3909334 2.2729858 -198.19362 0 88200 -198.19362 -198.19362 -0.25617695 -1.1107725 0.45171535 -0.10947366 -198.19362 0 88300 -198.19362 -198.19362 0.0061683418 0.013866463 0.0001945062 0.0044440559 -198.19362 0 88400 -198.19362 -198.19362 0.001117245 0.010036976 0.0003233582 -0.0070085992 -198.19362 0 88500 -198.19362 -198.19362 -0.0073855574 -0.0083674216 -0.0029443742 -0.010844876 -198.19362 0 88600 -198.19362 -198.19362 0.0056620204 0.0036766531 0.0098466247 0.0034627835 -198.19362 0 88700 -198.19362 -198.19362 0.0028219128 0.0051073711 0.0038760071 -0.00051763971 -198.19362 0 88800 -198.19362 -198.19362 0.00090167404 0.0036881017 0.0004190162 -0.0014020958 -198.19362 0 88856 -198.19362 -198.19362 0.00068428595 0.0015486414 0.00029746343 0.00020675307 -198.19362 0 Loop time of 10.3546 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 = -198.193616695 -198.193617353 -198.193617353 Force two-norm initial, final = 0.013538 6.6151e-06 Force max component initial, final = 0.00926052 6.30952e-06 Final line search alpha, max atom move = 1 6.30952e-06 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7805 | 9.7805 | 9.7805 | 0.0 | 94.46 Neigh | 0.0028043 | 0.0028043 | 0.0028043 | 0.0 | 0.03 Comm | 0.16557 | 0.16557 | 0.16557 | 0.0 | 1.60 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 0.01 Other | | 0.404 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 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 : 88856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88856 -198.19284 -198.19284 0.25800387 -1.6543944 1.1153393 1.3130668 -198.19284 0 88900 -198.19284 -198.19284 -0.1133826 -0.097502774 -0.13189435 -0.11075067 -198.19284 0 89000 -198.19284 -198.19284 -0.023665987 -0.045124958 -0.02763775 0.0017647483 -198.19284 0 89095 -198.19284 -198.19284 0.001729102 -0.0022652976 -0.0045019187 0.011954523 -198.19284 0 Loop time of 3.68966 on 1 procs for 239 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192844558 -198.192844939 -198.192844939 Force two-norm initial, final = 0.00980311 5.41728e-05 Force max component initial, final = 0.00674031 4.87048e-05 Final line search alpha, max atom move = 1 4.87048e-05 Iterations, force evaluations = 239 478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5083 | 3.5083 | 3.5083 | 0.0 | 95.08 Neigh | 0.023352 | 0.023352 | 0.023352 | 0.0 | 0.63 Comm | 0.042788 | 0.042788 | 0.042788 | 0.0 | 1.16 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.0087123 | 0.0087123 | 0.0087123 | 0.0 | 0.24 Other | | 0.1065 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89095 -198.19226 -198.19226 0.70447563 -0.43397798 0.83417853 1.7132264 -198.19226 0 89100 -198.19226 -198.19226 0.026011035 -0.4808895 0.31833659 0.24058601 -198.19226 0 89200 -198.19226 -198.19226 -0.010175124 -0.016952388 -0.023597532 0.010024549 -198.19226 0 89300 -198.19226 -198.19226 -0.00012794592 -0.00019540475 -0.00093907972 0.00075064671 -198.19226 0 89400 -198.19226 -198.19226 0.0010746924 0.0010643211 0.0012513075 0.00090844853 -198.19226 0 89450 -198.19226 -198.19226 4.7584017e-06 3.1186987e-05 -2.1025308e-05 4.1135263e-06 -198.19226 0 Loop time of 5.51583 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.192260377 -198.192260693 -198.192260693 Force two-norm initial, final = 0.00802246 1.41927e-06 Force max component initial, final = 0.00698001 3.6283e-07 Final line search alpha, max atom move = 0.5 1.81415e-07 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1685 | 5.1685 | 5.1685 | 0.0 | 93.70 Neigh | 0.0028889 | 0.0028889 | 0.0028889 | 0.0 | 0.05 Comm | 0.08017 | 0.08017 | 0.08017 | 0.0 | 1.45 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.00 Modify | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.01 Other | | 0.2633 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89450 -198.19187 -198.19187 -0.38024068 -2.2383947 0.53190461 0.56576805 -198.19187 0 89500 -198.19187 -198.19187 -0.0071932724 -0.015918728 -0.025913111 0.020252022 -198.19187 0 89600 -198.19187 -198.19187 0.011394297 0.0011168254 0.0077157567 0.02535031 -198.19187 0 89700 -198.19187 -198.19187 0.012183254 0.013218492 0.010512914 0.012818356 -198.19187 0 89800 -198.19187 -198.19187 0.0075566629 0.010827061 0.014473448 -0.0026305198 -198.19187 0 89879 -198.19187 -198.19187 -1.0929348e-05 0.00031919963 -0.00040827902 5.6291344e-05 -198.19187 0 Loop time of 6.58973 on 1 procs for 429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191871385 -198.191871567 -198.191871567 Force two-norm initial, final = 0.00967988 4.60352e-06 Force max component initial, final = 0.00911971 1.6634e-06 Final line search alpha, max atom move = 1 1.6634e-06 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2602 | 6.2602 | 6.2602 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064995 | 0.064995 | 0.064995 | 0.0 | 0.99 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.01 Other | | 0.2634 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89879 -198.19169 -198.19169 0.30664044 0.37256661 0.31313848 0.23421624 -198.19169 0 89900 -198.19169 -198.19169 -0.0015497914 -0.0042955866 0.061290919 -0.061644706 -198.19169 0 90000 -198.19169 -198.19169 0.012233122 -0.013871091 0.0059109932 0.044659465 -198.19169 0 90100 -198.19169 -198.19169 -0.0036817949 0.0016115355 -0.0087838433 -0.0038730768 -198.19169 0 90200 -198.19169 -198.19169 1.9940443e-05 3.5765189e-05 -5.0829329e-06 2.9139072e-05 -198.19169 0 90300 -198.19169 -198.19169 4.8974407e-06 -1.5164125e-05 1.66196e-05 1.3236847e-05 -198.19169 0 90400 -198.19169 -198.19169 -1.7296333e-07 -1.0419969e-07 -5.7516571e-08 -3.5717374e-07 -198.19169 0 90500 -198.19169 -198.19169 2.9919077e-08 -1.522161e-08 -5.4749427e-09 1.1045378e-07 -198.19169 0 90600 -198.19169 -198.19169 3.270658e-09 -2.6682116e-08 3.8855809e-08 -2.3617184e-09 -198.19169 0 90700 -198.19169 -198.19169 -3.4861166e-09 -3.0438931e-09 -3.0581319e-09 -4.3563247e-09 -198.19169 0 90760 -198.19169 -198.19169 -3.3316962e-11 2.0049063e-11 5.3224441e-11 -1.7322439e-10 -198.19169 0 Loop time of 13.4954 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191686468 -198.191686518 -198.191686518 Force two-norm initial, final = 0.00225544 1.24723e-12 Force max component initial, final = 0.00151791 7.05753e-13 Final line search alpha, max atom move = 1 7.05753e-13 Iterations, force evaluations = 881 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.739 | 12.739 | 12.739 | 0.0 | 94.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19373 | 0.19373 | 0.19373 | 0.0 | 1.44 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.010079 | 0.010079 | 0.010079 | 0.0 | 0.07 Other | | 0.5525 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90760 -198.19169 -198.19169 0.2416016 0.57818827 0.0066938817 0.13992266 -198.19169 0 90800 -198.19169 -198.19169 0.075686752 0.098523196 0.091277243 0.037259816 -198.19169 0 90900 -198.19169 -198.19169 0.0016224133 0.00097035644 -0.021710803 0.025607686 -198.19169 0 91000 -198.19169 -198.19169 -0.0020594242 -0.0031967557 -0.0010833332 -0.0018981836 -198.19169 0 91100 -198.19169 -198.19169 5.1697369e-05 3.1992111e-05 0.0001649309 -4.1830905e-05 -198.19169 0 91177 -198.19169 -198.19169 1.6959775e-10 -1.60961e-07 1.7941187e-07 -1.7942081e-08 -198.19169 0 Loop time of 6.38814 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.191694524 -198.191694571 -198.191694571 Force two-norm initial, final = 0.0024647 1.66392e-09 Force max component initial, final = 0.00235566 7.30965e-10 Final line search alpha, max atom move = 0.5 3.65482e-10 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0948 | 6.0948 | 6.0948 | 0.0 | 95.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09287 | 0.09287 | 0.09287 | 0.0 | 1.45 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.00 Modify | 0.013176 | 0.013176 | 0.013176 | 0.0 | 0.21 Other | | 0.1871 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91177 -198.1919 -198.1919 -0.58526244 -0.41009398 -0.27033905 -1.0753543 -198.1919 0 91200 -198.1919 -198.1919 0.023375614 0.032061015 0.0345191 0.0035467266 -198.1919 0 91300 -198.1919 -198.1919 0.012206809 0.0067550406 0.0085051448 0.021360242 -198.1919 0 91400 -198.1919 -198.1919 -6.3844195e-06 -7.7410533e-05 1.6474256e-05 4.1783018e-05 -198.1919 0 91450 -198.1919 -198.1919 -0.00034266491 -0.00068383678 0.0014209085 -0.0017650664 -198.1919 0 Loop time of 4.21702 on 1 procs for 273 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191895958 -198.191896068 -198.191896068 Force two-norm initial, final = 0.00484818 9.97197e-06 Force max component initial, final = 0.00438123 7.19127e-06 Final line search alpha, max atom move = 1 7.19127e-06 Iterations, force evaluations = 273 545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9305 | 3.9305 | 3.9305 | 0.0 | 93.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086028 | 0.086028 | 0.086028 | 0.0 | 2.04 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.00 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.01 Other | | 0.1998 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 91450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91450 -198.1923 -198.1923 -0.15476041 0.78062743 -0.54663987 -0.69826878 -198.1923 0 91500 -198.1923 -198.1923 -0.0030920006 -0.0035590817 0.0096040039 -0.015320924 -198.1923 0 91600 -198.1923 -198.1923 5.840934e-05 0.0016914194 -0.00068381437 -0.00083237704 -198.1923 0 91700 -198.1923 -198.1923 0.00012169552 -0.00014538123 9.985189e-05 0.00041061591 -198.1923 0 91743 -198.1923 -198.1923 -2.9634983e-05 0.00039572623 -0.00062353492 0.00013890374 -198.1923 0 Loop time of 4.46454 on 1 procs for 293 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19230421 -198.192304345 -198.192304345 Force two-norm initial, final = 0.00486475 3.08033e-06 Force max component initial, final = 0.00318043 2.54041e-06 Final line search alpha, max atom move = 1 2.54041e-06 Iterations, force evaluations = 293 586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2088 | 4.2088 | 4.2088 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030231 | 0.030231 | 0.030231 | 0.0 | 0.68 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.00 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.01 Other | | 0.2247 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 91743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91743 -198.1929 -198.1929 -0.21926084 1.1936559 -0.82557012 -1.0258683 -198.1929 0 91800 -198.1929 -198.1929 -0.044281342 -0.025574191 -0.045759234 -0.061510601 -198.1929 0 91900 -198.1929 -198.1929 -0.0061760961 -0.013880256 0.0094372389 -0.014085271 -198.1929 0 91940 -198.1929 -198.1929 -0.00087887713 -0.0026702931 -0.0045490566 0.0045827183 -198.1929 0 Loop time of 2.98864 on 1 procs for 197 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.192904484 -198.192904718 -198.192904718 Force two-norm initial, final = 0.00729965 4.54235e-05 Force max component initial, final = 0.00486319 1.86709e-05 Final line search alpha, max atom move = 1 1.86709e-05 Iterations, force evaluations = 197 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8474 | 2.8474 | 2.8474 | 0.0 | 95.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022949 | 0.022949 | 0.022949 | 0.0 | 0.77 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.01 Other | | 0.1177 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 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 : 91940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91940 -198.19369 -198.19369 -0.28003583 1.6129769 -1.1055916 -1.3474928 -198.19369 0 92000 -198.19369 -198.19369 0.0012526145 0.0005755019 0.026039423 -0.022857081 -198.19369 0 92100 -198.19369 -198.19369 -0.0052579854 -0.0058001461 0.0039764365 -0.013950247 -198.19369 0 92200 -198.19369 -198.19369 -0.0039878438 -0.0048699884 -0.0011897999 -0.0059037433 -198.19369 0 92300 -198.19369 -198.19369 -0.00050136415 -0.00052414635 -0.00048615165 -0.00049379445 -198.19369 0 92312 -198.19369 -198.19369 -5.1454299e-05 -0.00017662851 9.4567206e-05 -7.2301595e-05 -198.19369 0 Loop time of 5.67388 on 1 procs for 372 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19369024 -198.193690613 -198.193690613 Force two-norm initial, final = 0.00974433 1.23988e-06 Force max component initial, final = 0.00657157 7.1961e-07 Final line search alpha, max atom move = 1 7.1961e-07 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3296 | 5.3296 | 5.3296 | 0.0 | 93.93 Neigh | 0.015061 | 0.015061 | 0.015061 | 0.0 | 0.27 Comm | 0.13859 | 0.13859 | 0.13859 | 0.0 | 2.44 Output | 0.00016713 | 0.00016713 | 0.00016713 | 0.0 | 0.00 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.01 Other | | 0.1897 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 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 : 92312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92312 -198.19466 -198.19466 -0.33847039 2.0357456 -1.3764045 -1.6747523 -198.19466 0 92400 -198.19466 -198.19466 0.0091635766 0.040793562 -0.062185 0.048882167 -198.19466 0 92500 -198.19466 -198.19466 0.0032806389 0.0018265358 0.0024758738 0.0055395071 -198.19466 0 92600 -198.19466 -198.19466 -0.0026052569 -0.0070257411 0.0005216434 -0.0013116729 -198.19466 0 92700 -198.19466 -198.19466 2.1769502e-05 -7.4343038e-06 -6.2913724e-05 0.00013565653 -198.19466 0 92800 -198.19466 -198.19466 6.032236e-09 8.214278e-09 1.3638864e-08 -3.7564336e-09 -198.19466 0 92900 -198.19466 -198.19466 -2.2749004e-07 -3.1871528e-07 -1.5179037e-07 -2.1196449e-07 -198.19466 0 93000 -198.19466 -198.19466 -7.4518458e-09 3.0471868e-08 -5.1720094e-08 -1.1073109e-09 -198.19466 0 93005 -198.19466 -198.19466 -1.6027478e-08 -4.6096191e-08 1.5442292e-08 -1.7428536e-08 -198.19466 0 Loop time of 10.6454 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.194659594 -198.194660145 -198.194660145 Force two-norm initial, final = 0.0121969 2.12263e-10 Force max component initial, final = 0.00829399 1.87802e-10 Final line search alpha, max atom move = 1 1.87802e-10 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10 | 10 | 10 | 0.0 | 93.94 Neigh | 0.011073 | 0.011073 | 0.011073 | 0.0 | 0.10 Comm | 0.15494 | 0.15494 | 0.15494 | 0.0 | 1.46 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.013714 | 0.013714 | 0.013714 | 0.0 | 0.13 Other | | 0.465 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93005 -198.19581 -198.19581 -0.39685088 2.4535728 -1.6511669 -1.9929586 -198.19581 0 93100 -198.19581 -198.19581 -0.0026604805 0.0016314978 -0.002580221 -0.0070327183 -198.19581 0 93200 -198.19581 -198.19581 0.0030420008 0.00016777145 -0.002832815 0.011791046 -198.19581 0 93300 -198.19581 -198.19581 -0.002182911 -0.0013955489 0.00083493369 -0.0059881178 -198.19581 0 93365 -198.19581 -198.19581 -7.697813e-07 -8.1181113e-05 6.3914242e-05 1.4957528e-05 -198.19581 0 Loop time of 5.57028 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.195810181 -198.195810945 -198.195810945 Force two-norm initial, final = 0.0146231 2.07021e-06 Force max component initial, final = 0.00999627 4.59043e-07 Final line search alpha, max atom move = 0.5 2.29522e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2184 | 5.2184 | 5.2184 | 0.0 | 93.68 Neigh | 0.0029039 | 0.0029039 | 0.0029039 | 0.0 | 0.05 Comm | 0.13719 | 0.13719 | 0.13719 | 0.0 | 2.46 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.00 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.01 Other | | 0.2108 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93365 -198.19714 -198.19714 0.05120337 3.8667902 -1.9248297 -1.7883504 -198.19714 0 93400 -198.19714 -198.19714 -0.12629809 -0.19532825 0.028329814 -0.21189583 -198.19714 0 93500 -198.19714 -198.19714 -0.078571362 -0.042246169 -0.12933737 -0.064130544 -198.19714 0 93600 -198.19714 -198.19714 0.0035199582 0.0059418031 0.0056569555 -0.0010388839 -198.19714 0 93681 -198.19714 -198.19714 -0.0010460137 -0.00053064978 -0.00034386073 -0.0022635307 -198.19714 0 Loop time of 4.86265 on 1 procs for 316 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.197141785 -198.197142772 -198.197142772 Force two-norm initial, final = 0.0191394 1.4189e-05 Force max component initial, final = 0.0157539 9.22204e-06 Final line search alpha, max atom move = 1 9.22204e-06 Iterations, force evaluations = 316 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6171 | 4.6171 | 4.6171 | 0.0 | 94.95 Neigh | 0.0029762 | 0.0029762 | 0.0029762 | 0.0 | 0.06 Comm | 0.061119 | 0.061119 | 0.061119 | 0.0 | 1.26 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.01 Other | | 0.1806 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 2 Dangerous builds = 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 : 93681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93681 -198.19866 -198.19866 -0.019786983 3.0973138 -2.4679162 -0.68875853 -198.19866 0 93700 -198.19867 -198.19867 -0.5612307 -0.52317638 -0.66128561 -0.49923012 -198.19867 0 93800 -198.19867 -198.19867 0.00075440409 0.031129811 0.023900396 -0.052766994 -198.19867 0 93900 -198.19867 -198.19867 -0.056798742 -0.045286114 -0.069448912 -0.0556612 -198.19867 0 94000 -198.19867 -198.19867 -0.0057704629 -0.020562363 -0.0066142306 0.0098652046 -198.19867 0 94100 -198.19867 -198.19867 -0.004534017 -0.0039130199 -0.016941831 0.0072528 -198.19867 0 94200 -198.19867 -198.19867 -0.0062198722 0.0013453149 -0.026010503 0.0060055715 -198.19867 0 94300 -198.19867 -198.19867 -0.005000047 -0.004275677 -0.005617424 -0.0051070399 -198.19867 0 94394 -198.19867 -198.19867 0.0023630928 0.007802847 0.0044564741 -0.0051700427 -198.19867 0 Loop time of 10.9256 on 1 procs for 713 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.198664432 -198.198665871 -198.198665871 Force two-norm initial, final = 0.0165211 4.42552e-05 Force max component initial, final = 0.0126189 3.17895e-05 Final line search alpha, max atom move = 1 3.17895e-05 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.389 | 10.389 | 10.389 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13535 | 0.13535 | 0.13535 | 0.0 | 1.24 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0015655 | 0.0015655 | 0.0015655 | 0.0 | 0.01 Other | | 0.3996 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 94394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94394 -198.20036 -198.20036 -0.58460233 3.6650964 -2.4678673 -2.9510361 -198.20036 0 94400 -198.20037 -198.20037 -0.54986224 -1.3671061 -0.12553821 -0.15694236 -198.20037 0 94500 -198.20037 -198.20037 0.11847805 0.15415772 0.12537034 0.075906098 -198.20037 0 94600 -198.20037 -198.20037 -0.070465396 -0.086969731 -0.10287956 -0.021546896 -198.20037 0 94700 -198.20037 -198.20037 -0.044480747 -0.060091064 -0.045139478 -0.028211699 -198.20037 0 94800 -198.20037 -198.20037 -9.6805599e-05 0.010148636 0.00062870531 -0.011067758 -198.20037 0 94900 -198.20037 -198.20037 -0.015874446 -0.010148475 -0.018880052 -0.018594811 -198.20037 0 95000 -198.20037 -198.20037 -0.00053585227 -0.00095907543 -0.0023009275 0.0016524461 -198.20037 0 95100 -198.20037 -198.20037 -9.1421399e-05 -0.00021351586 8.5857115e-05 -0.00014660545 -198.20037 0 95162 -198.20037 -198.20037 -5.6588724e-06 -2.9620631e-06 -4.024606e-06 -9.9899482e-06 -198.20037 0 Loop time of 11.8177 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.20036476 -198.200366376 -198.200366376 Force two-norm initial, final = 0.0217776 1.98956e-07 Force max component initial, final = 0.0149322 4.56141e-08 Final line search alpha, max atom move = 0.5 2.28071e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.187 | 11.187 | 11.187 | 0.0 | 94.67 Neigh | 0.022039 | 0.022039 | 0.022039 | 0.0 | 0.19 Comm | 0.1196 | 0.1196 | 0.1196 | 0.0 | 1.01 Output | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.00 Modify | 0.0016685 | 0.0016685 | 0.0016685 | 0.0 | 0.01 Other | | 0.4867 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 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 : 95162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95162 -198.20223 -198.20223 -0.64035049 4.0591144 -2.7422271 -3.2379388 -198.20223 0 95200 -198.20223 -198.20223 0.35237299 0.29966375 0.36417999 0.39327522 -198.20223 0 95300 -198.20223 -198.20223 0.0006966832 -0.024297763 -0.005544152 0.031931965 -198.20223 0 95400 -198.20223 -198.20223 0.00093349426 -0.00034189075 0.00057760392 0.0025647696 -198.20223 0 95500 -198.20223 -198.20223 0.0026090963 0.0044140991 -0.0022712599 0.0056844497 -198.20223 0 95523 -198.20223 -198.20223 7.6702626e-05 8.3945816e-05 7.5858866e-05 7.0303194e-05 -198.20223 0 Loop time of 5.55189 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.202231741 -198.202233689 -198.202233689 Force two-norm initial, final = 0.0240661 3.52533e-06 Force max component initial, final = 0.0165374 6.75503e-07 Final line search alpha, max atom move = 0.5 3.37751e-07 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2529 | 5.2529 | 5.2529 | 0.0 | 94.62 Neigh | 0.026198 | 0.026198 | 0.026198 | 0.0 | 0.47 Comm | 0.068503 | 0.068503 | 0.068503 | 0.0 | 1.23 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.00 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.01 Other | | 0.2033 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 95523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95523 -198.20426 -198.20426 -0.69198414 4.4557639 -3.0104497 -3.5212667 -198.20426 0 95600 -198.20426 -198.20426 0.087076613 0.08282651 0.076964517 0.10143881 -198.20426 0 95700 -198.20426 -198.20426 0.022241022 0.022345507 0.0023828658 0.041994694 -198.20426 0 95800 -198.20426 -198.20426 0.0049477132 -0.0016034424 -0.004437086 0.020883668 -198.20426 0 95900 -198.20426 -198.20426 4.0103298e-06 -2.8758486e-05 3.3440766e-05 7.3487087e-06 -198.20426 0 96000 -198.20426 -198.20426 6.0037325e-09 -5.3332718e-09 1.3285843e-08 1.0058627e-08 -198.20426 0 96100 -198.20426 -198.20426 -2.307491e-09 -9.0357667e-11 -3.3503049e-09 -3.4818103e-09 -198.20426 0 96157 -198.20426 -198.20426 4.5696092e-10 2.671797e-10 1.0050598e-09 9.8643311e-11 -198.20426 0 Loop time of 9.76818 on 1 procs for 634 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.204260698 -198.204263004 -198.204263004 Force two-norm initial, final = 0.0263415 4.53804e-12 Force max component initial, final = 0.0181533 4.09477e-12 Final line search alpha, max atom move = 1 4.09477e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.216 | 9.216 | 9.216 | 0.0 | 94.35 Neigh | 0.005697 | 0.005697 | 0.005697 | 0.0 | 0.06 Comm | 0.1258 | 0.1258 | 0.1258 | 0.0 | 1.29 Output | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.00 Modify | 0.0095501 | 0.0095501 | 0.0095501 | 0.0 | 0.10 Other | | 0.4109 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96157 -198.20645 -198.20645 -0.74194633 4.8464444 -3.2770589 -3.7952245 -198.20645 0 96200 -198.20645 -198.20645 0.15207519 0.20600015 0.18784838 0.062377024 -198.20645 0 96300 -198.20645 -198.20645 -0.11545552 -0.1242594 -0.20149073 -0.020616442 -198.20645 0 96400 -198.20645 -198.20645 -0.01525786 0.011870935 0.015715978 -0.073360494 -198.20645 0 96500 -198.20645 -198.20645 -0.019212834 -0.069999405 -0.034226506 0.046587409 -198.20645 0 96600 -198.20645 -198.20645 -0.0063599828 -0.010682529 -0.0084434819 4.60624e-05 -198.20645 0 96700 -198.20645 -198.20645 -0.0057148339 -0.012841738 -0.0024518055 -0.0018509585 -198.20645 0 96800 -198.20645 -198.20645 -0.0012168704 -0.0013266039 -0.00055473813 -0.0017692692 -198.20645 0 96826 -198.20645 -198.20645 -0.0010270992 0.0039345273 -0.0047369285 -0.0022788963 -198.20645 0 Loop time of 10.3259 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.206446335 -198.206449023 -198.206449023 Force two-norm initial, final = 0.0285761 2.85302e-05 Force max component initial, final = 0.0197448 1.92989e-05 Final line search alpha, max atom move = 1 1.92989e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6888 | 9.6888 | 9.6888 | 0.0 | 93.83 Neigh | 0.030342 | 0.030342 | 0.030342 | 0.0 | 0.29 Comm | 0.141 | 0.141 | 0.141 | 0.0 | 1.37 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0015173 | 0.0015173 | 0.0015173 | 0.0 | 0.01 Other | | 0.4639 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96826 -198.20878 -198.20878 -0.79086396 5.2348268 -3.5464004 -4.0610183 -198.20878 0 96900 -198.20879 -198.20879 -0.50119153 -0.6827518 -0.45102193 -0.36980087 -198.20879 0 97000 -198.20879 -198.20879 0.0013584517 0.00081282627 -0.00050890029 0.0037714292 -198.20879 0 97100 -198.20879 -198.20879 -0.01202792 -0.0015008587 -0.011535141 -0.023047761 -198.20879 0 97200 -198.20879 -198.20879 0.0032957439 0.0052396798 0.0033780547 0.0012694971 -198.20879 0 97300 -198.20879 -198.20879 0.00020802017 0.00028230631 0.00016649203 0.00017526218 -198.20879 0 97400 -198.20879 -198.20879 0.0007668231 0.00095501548 0.00078538764 0.00056006618 -198.20879 0 97500 -198.20879 -198.20879 2.8529772e-05 4.4022106e-05 4.1742999e-05 -1.7578956e-07 -198.20879 0 97542 -198.20879 -198.20879 -7.6304072e-09 6.8114915e-06 -6.8757391e-06 4.135633e-08 -198.20879 0 Loop time of 11.022 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.208782868 -198.208785947 -198.208785947 Force two-norm initial, final = 0.030791 1.16301e-07 Force max component initial, final = 0.021327 2.80125e-08 Final line search alpha, max atom move = 0.5 1.40063e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.377 | 10.377 | 10.377 | 0.0 | 94.15 Neigh | 0.024946 | 0.024946 | 0.024946 | 0.0 | 0.23 Comm | 0.14019 | 0.14019 | 0.14019 | 0.0 | 1.27 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0015678 | 0.0015678 | 0.0015678 | 0.0 | 0.01 Other | | 0.4777 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97542 -198.21126 -198.21126 -0.83555928 5.6084335 -3.8041266 -4.3109847 -198.21126 0 97600 -198.21127 -198.21127 -0.030655391 0.1393245 -0.034832513 -0.19645816 -198.21127 0 97700 -198.21127 -198.21127 0.0061424587 0.018766432 0.01589875 -0.016237806 -198.21127 0 97800 -198.21127 -198.21127 3.0758756e-05 -5.4458809e-05 -1.0115059e-05 0.00015685014 -198.21127 0 97890 -198.21127 -198.21127 -1.5348569e-05 -2.1971575e-05 -1.4374432e-05 -9.6996997e-06 -198.21127 0 Loop time of 5.3632 on 1 procs for 348 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.211263983 -198.211267477 -198.211267477 Force two-norm initial, final = 0.0329073 1.24754e-07 Force max component initial, final = 0.0228489 8.95095e-08 Final line search alpha, max atom move = 1 8.95095e-08 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0285 | 5.0285 | 5.0285 | 0.0 | 93.76 Neigh | 0.033059 | 0.033059 | 0.033059 | 0.0 | 0.62 Comm | 0.096278 | 0.096278 | 0.096278 | 0.0 | 1.80 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00075006 | 0.00075006 | 0.00075006 | 0.0 | 0.01 Other | | 0.2044 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97890 -198.21389 -198.21389 -1.392021 5.0345686 -4.3351698 -4.8754617 -198.21389 0 97900 -198.21389 -198.21389 -0.17842641 -0.24209986 0.097268804 -0.39044818 -198.21389 0 98000 -198.21389 -198.21389 0.068552151 0.14325849 0.059804583 0.0025933753 -198.21389 0 98100 -198.21389 -198.21389 -0.0013908539 -0.0064839879 0.00063030946 0.0016811167 -198.21389 0 98200 -198.21389 -198.21389 1.2855894e-05 2.713189e-05 3.0123832e-05 -1.8688041e-05 -198.21389 0 98300 -198.21389 -198.21389 3.5403767e-07 2.4397519e-07 3.5052898e-07 4.6760886e-07 -198.21389 0 98400 -198.21389 -198.21389 -3.5193786e-08 -2.1551438e-07 1.496708e-07 -3.9737777e-08 -198.21389 0 98468 -198.21389 -198.21389 5.234277e-10 4.230069e-10 3.9426986e-10 7.5300635e-10 -198.21389 0 Loop time of 8.95078 on 1 procs for 578 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.213889156 -198.213893233 -198.213893233 Force two-norm initial, final = 0.0337815 7.17358e-12 Force max component initial, final = 0.0205108 3.06777e-12 Final line search alpha, max atom move = 1 3.06777e-12 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3745 | 8.3745 | 8.3745 | 0.0 | 93.56 Neigh | 0.090604 | 0.090604 | 0.090604 | 0.0 | 1.01 Comm | 0.15081 | 0.15081 | 0.15081 | 0.0 | 1.68 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0012391 | 0.0012391 | 0.0012391 | 0.0 | 0.01 Other | | 0.3333 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98468 -198.21665 -198.21665 -0.92663627 6.3302652 -4.3265645 -4.7836095 -198.21665 0 98500 -198.21665 -198.21665 0.099745376 0.43242123 -0.0084610769 -0.12472403 -198.21665 0 98600 -198.21665 -198.21665 -0.065956059 -0.024685879 -0.10058255 -0.072599753 -198.21665 0 98700 -198.21665 -198.21665 0.0067711713 0.0086363479 0.0065711137 0.0051060525 -198.21665 0 98800 -198.21665 -198.21665 1.7488485e-05 9.805729e-06 7.6963991e-06 3.4963326e-05 -198.21665 0 98900 -198.21665 -198.21665 7.9605401e-08 2.7500969e-07 2.5237196e-07 -2.8856544e-07 -198.21665 0 98976 -198.21665 -198.21665 -2.7673697e-09 -1.3576541e-09 -3.4819975e-09 -3.4624576e-09 -198.21665 0 Loop time of 7.8668 on 1 procs for 508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.216646866 -198.216651202 -198.216651202 Force two-norm initial, final = 0.0370208 2.84643e-11 Force max component initial, final = 0.0257892 1.41857e-11 Final line search alpha, max atom move = 1 1.41857e-11 Iterations, force evaluations = 508 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.391 | 7.391 | 7.391 | 0.0 | 93.95 Neigh | 0.035908 | 0.035908 | 0.035908 | 0.0 | 0.46 Comm | 0.12084 | 0.12084 | 0.12084 | 0.0 | 1.54 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.00 Modify | 0.0011396 | 0.0011396 | 0.0011396 | 0.0 | 0.01 Other | | 0.3177 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98976 -198.21953 -198.21953 -0.96495287 6.683759 -4.5815986 -4.9970191 -198.21953 0 99000 -198.21953 -198.21953 0.18285872 -0.30533915 0.025712135 0.82820319 -198.21953 0 99100 -198.21953 -198.21953 -0.018276468 -0.024449112 -0.021661801 -0.0087184897 -198.21953 0 99200 -198.21953 -198.21953 -0.0036490482 -0.0042021111 0.010214571 -0.016959604 -198.21953 0 99300 -198.21953 -198.21953 -0.0024018795 -0.0062541739 -0.0021618656 0.0012104011 -198.21953 0 99400 -198.21953 -198.21953 3.1926502e-06 8.1104821e-06 -2.1896984e-06 3.657167e-06 -198.21953 0 99446 -198.21953 -198.21953 -2.0306432e-06 -4.2151062e-05 2.2353133e-05 1.3705999e-05 -198.21953 0 Loop time of 7.31515 on 1 procs for 470 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.219527231 -198.219531989 -198.219531989 Force two-norm initial, final = 0.0389949 2.09685e-07 Force max component initial, final = 0.0272291 1.71712e-07 Final line search alpha, max atom move = 1 1.71712e-07 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7649 | 6.7649 | 6.7649 | 0.0 | 92.48 Neigh | 0.030685 | 0.030685 | 0.030685 | 0.0 | 0.42 Comm | 0.12258 | 0.12258 | 0.12258 | 0.0 | 1.68 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.0092378 | 0.0092378 | 0.0092378 | 0.0 | 0.13 Other | | 0.3876 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99446 -198.22252 -198.22252 -1.0004422 7.0280849 -4.8336956 -5.1957157 -198.22252 0 99500 -198.22253 -198.22253 -0.007863799 -0.023708425 -0.10896385 0.10908088 -198.22253 0 99600 -198.22253 -198.22253 -0.00059000527 0.010325521 0.00062220492 -0.012717742 -198.22253 0 99700 -198.22253 -198.22253 -0.0078824112 -0.014658797 -0.0064338787 -0.002554558 -198.22253 0 99800 -198.22253 -198.22253 -1.5078889e-06 -2.0142147e-05 1.3600641e-05 2.0178396e-06 -198.22253 0 99875 -198.22253 -198.22253 -2.2736523e-06 1.7717562e-05 -4.0207975e-05 1.5669456e-05 -198.22253 0 Loop time of 6.61598 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 = -198.222522104 -198.222527279 -198.222527279 Force two-norm initial, final = 0.0409059 1.93501e-07 Force max component initial, final = 0.0286316 1.63806e-07 Final line search alpha, max atom move = 1 1.63806e-07 Iterations, force evaluations = 429 858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2313 | 6.2313 | 6.2313 | 0.0 | 94.19 Neigh | 0.021042 | 0.021042 | 0.021042 | 0.0 | 0.32 Comm | 0.062103 | 0.062103 | 0.062103 | 0.0 | 0.94 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.0009551 | 0.0009551 | 0.0009551 | 0.0 | 0.01 Other | | 0.3004 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 99875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99875 -198.22562 -198.22562 -1.0329357 7.3628139 -5.0827493 -5.3788717 -198.22562 0 99900 -198.22563 -198.22563 -0.88894427 -1.3593217 -1.7794572 0.47194614 -198.22563 0 100000 -198.22563 -198.22563 -0.032234109 0.041081246 -0.034093753 -0.10368982 -198.22563 0 100100 -198.22563 -198.22563 -0.046410282 -0.064356515 -0.040304658 -0.034569674 -198.22563 0 100200 -198.22563 -198.22563 -0.0044070343 0.0077736725 -0.0018757866 -0.019118989 -198.22563 0 100300 -198.22563 -198.22563 -0.00024835274 -0.00042360111 -5.819981e-05 -0.0002632573 -198.22563 0 100400 -198.22563 -198.22563 -5.6617891e-07 1.788475e-06 -1.4402646e-06 -2.0467471e-06 -198.22563 0 100500 -198.22563 -198.22563 -9.4527883e-09 -8.1005305e-09 -1.0602258e-08 -9.6555762e-09 -198.22563 0 100600 -198.22563 -198.22563 -1.5202517e-09 1.725325e-09 -1.7668605e-09 -4.5192195e-09 -198.22563 0 100649 -198.22563 -198.22563 -5.6353433e-10 -3.2578775e-10 -8.7012687e-10 -4.9468838e-10 -198.22563 0 Loop time of 11.8558 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.225622673 -198.225628254 -198.225628254 Force two-norm initial, final = 0.0427509 7.21376e-12 Force max component initial, final = 0.029995 3.54484e-12 Final line search alpha, max atom move = 1 3.54484e-12 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.276 | 11.276 | 11.276 | 0.0 | 95.11 Neigh | 0.014251 | 0.014251 | 0.014251 | 0.0 | 0.12 Comm | 0.19857 | 0.19857 | 0.19857 | 0.0 | 1.67 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.01 Other | | 0.3648 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100649 -198.22882 -198.22882 -1.5739135 6.5942274 -5.4483172 -5.8676508 -198.22882 0 100700 -198.22883 -198.22883 0.068729912 -0.42018862 0.21183253 0.41454583 -198.22883 0 100800 -198.22883 -198.22883 0.025890116 0.014984443 -0.015013978 0.077699883 -198.22883 0 100900 -198.22883 -198.22883 0.011631724 -0.00061735309 0.029215544 0.0062969819 -198.22883 0 101000 -198.22883 -198.22883 -0.002336677 -0.0030187452 -0.0016507068 -0.002340579 -198.22883 0 101100 -198.22883 -198.22883 -0.001687962 -0.00063541333 -0.0016219922 -0.0028064804 -198.22883 0 101200 -198.22883 -198.22883 0.0022124283 0.0023778499 0.0023233197 0.0019361152 -198.22883 0 101300 -198.22883 -198.22883 -4.3659521e-06 -8.158924e-06 1.0087169e-05 -1.5026101e-05 -198.22883 0 101385 -198.22883 -198.22883 -2.0317246e-07 -2.0155034e-07 -1.881331e-07 -2.1983394e-07 -198.22883 0 Loop time of 11.3869 on 1 procs for 736 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.22882418 -198.228830349 -198.228830349 Force two-norm initial, final = 0.0425039 1.2253e-08 Force max component initial, final = 0.0268637 3.80403e-09 Final line search alpha, max atom move = 0.5 1.90201e-09 Iterations, force evaluations = 736 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.751 | 10.751 | 10.751 | 0.0 | 94.42 Neigh | 0.040282 | 0.040282 | 0.040282 | 0.0 | 0.35 Comm | 0.15922 | 0.15922 | 0.15922 | 0.0 | 1.40 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.00 Modify | 0.0015647 | 0.0015647 | 0.0015647 | 0.0 | 0.01 Other | | 0.4342 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101385 -198.23212 -198.23212 -1.0955827 7.9871739 -5.5730454 -5.7008765 -198.23212 0 101400 -198.23212 -198.23212 0.76583623 0.99077982 0.15507332 1.1516556 -198.23212 0 101500 -198.23212 -198.23212 0.47551256 0.66982718 0.38835559 0.36835491 -198.23212 0 101600 -198.23212 -198.23212 0.014642934 0.021246853 0.018526632 0.0041553178 -198.23212 0 101700 -198.23212 -198.23212 -0.014391041 -0.011513998 -0.011755134 -0.019903991 -198.23212 0 101800 -198.23212 -198.23212 5.7413678e-05 0.0011050267 -0.00086853904 -6.4246651e-05 -198.23212 0 101856 -198.23212 -198.23212 -9.291433e-05 -0.0011260128 0.00065586496 0.00019140486 -198.23212 0 Loop time of 7.35241 on 1 procs for 471 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.232116615 -198.232123074 -198.232123074 Force two-norm initial, final = 0.046205 5.5553e-06 Force max component initial, final = 0.0325378 4.58685e-06 Final line search alpha, max atom move = 1 4.58685e-06 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8688 | 6.8688 | 6.8688 | 0.0 | 93.42 Neigh | 0.055021 | 0.055021 | 0.055021 | 0.0 | 0.75 Comm | 0.085473 | 0.085473 | 0.085473 | 0.0 | 1.16 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.01 Other | | 0.3419 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 101856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101856 -198.23549 -198.23549 -1.1183729 8.2880119 -5.8106893 -5.8324412 -198.23549 0 101900 -198.23549 -198.23549 0.27024366 0.4436361 0.027537929 0.33955695 -198.23549 0 102000 -198.23549 -198.23549 -0.0014879736 -0.0095313576 -0.020172202 0.025239639 -198.23549 0 102100 -198.23549 -198.23549 0.0027216936 0.0034060155 0.0038150395 0.00094402591 -198.23549 0 102200 -198.23549 -198.23549 0.00050557193 0.00031299209 8.3642877e-05 0.0011200808 -198.23549 0 102300 -198.23549 -198.23549 9.4502996e-06 7.6356686e-05 -0.00015672091 0.00010871512 -198.23549 0 102381 -198.23549 -198.23549 2.922725e-05 1.4046935e-05 5.0558821e-05 2.3075995e-05 -198.23549 0 Loop time of 8.11167 on 1 procs for 525 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.235485482 -198.235492187 -198.235492187 Force two-norm initial, final = 0.0478252 3.13959e-07 Force max component initial, final = 0.0337632 2.05968e-07 Final line search alpha, max atom move = 1 2.05968e-07 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6488 | 7.6488 | 7.6488 | 0.0 | 94.29 Neigh | 0.043968 | 0.043968 | 0.043968 | 0.0 | 0.54 Comm | 0.085281 | 0.085281 | 0.085281 | 0.0 | 1.05 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.01 Other | | 0.3323 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102381 -198.23892 -198.23892 -1.648844 8.0351511 -6.3154045 -6.6662785 -198.23892 0 102400 -198.23893 -198.23893 0.84183635 -1.0480985 1.4811212 2.0924863 -198.23893 0 102500 -198.23893 -198.23893 0.0057457641 -0.015259312 -0.023805181 0.056301785 -198.23893 0 102600 -198.23893 -198.23893 -0.010536995 -0.020412944 -0.02200963 0.010811587 -198.23893 0 102700 -198.23893 -198.23893 0.00042096684 0.0036059157 0.00045312421 -0.0027961394 -198.23893 0 102800 -198.23893 -198.23893 -0.00050877518 0.00033953638 -0.00072976817 -0.0011360937 -198.23893 0 102900 -198.23893 -198.23893 7.6127431e-05 -0.00013985451 0.00044408956 -7.5852752e-05 -198.23893 0 103000 -198.23893 -198.23893 0.00011906738 0.00011924322 9.7234026e-05 0.00014072489 -198.23893 0 103058 -198.23893 -198.23893 -5.7294658e-05 -1.9264738e-05 -9.5305474e-05 -5.7313762e-05 -198.23893 0 Loop time of 10.4725 on 1 procs for 677 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.238924279 -198.238931858 -198.238931858 Force two-norm initial, final = 0.0499519 4.65023e-07 Force max component initial, final = 0.0327328 3.88254e-07 Final line search alpha, max atom move = 1 3.88254e-07 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8517 | 9.8517 | 9.8517 | 0.0 | 94.07 Neigh | 0.051341 | 0.051341 | 0.051341 | 0.0 | 0.49 Comm | 0.14242 | 0.14242 | 0.14242 | 0.0 | 1.36 Output | 0.00029492 | 0.00029492 | 0.00029492 | 0.0 | 0.00 Modify | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 0.01 Other | | 0.4252 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 103058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103058 -198.24242 -198.24242 -1.157803 8.854159 -6.2799313 -6.0476366 -198.24242 0 103100 -198.24243 -198.24243 -0.024716485 -0.23306988 0.036928432 0.12199199 -198.24243 0 103200 -198.24243 -198.24243 -0.010175049 0.010330856 -0.025322942 -0.015533062 -198.24243 0 103300 -198.24243 -198.24243 -0.021674752 -0.047402119 0.035198456 -0.052820593 -198.24243 0 103400 -198.24243 -198.24243 0.00082888564 0.00078078641 0.0095782034 -0.0078723329 -198.24243 0 103500 -198.24243 -198.24243 -0.000485656 -0.00077188386 -0.0005952474 -8.9836749e-05 -198.24243 0 103579 -198.24243 -198.24243 6.4977974e-05 0.00011528291 -9.8075837e-05 0.00017772685 -198.24243 0 Loop time of 8.05459 on 1 procs for 521 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.24241991 -198.242427723 -198.242427723 Force two-norm initial, final = 0.0508574 9.54372e-07 Force max component initial, final = 0.0360687 7.24005e-07 Final line search alpha, max atom move = 1 7.24005e-07 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5673 | 7.5673 | 7.5673 | 0.0 | 93.95 Neigh | 0.04288 | 0.04288 | 0.04288 | 0.0 | 0.53 Comm | 0.056675 | 0.056675 | 0.056675 | 0.0 | 0.70 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0011189 | 0.0011189 | 0.0011189 | 0.0 | 0.01 Other | | 0.3864 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 103579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103579 -198.24597 -198.24597 -1.6882615 8.4176649 -6.6285082 -6.8539413 -198.24597 0 103600 -198.24598 -198.24598 0.19249367 0.27698867 -0.081497963 0.3819903 -198.24598 0 103700 -198.24598 -198.24598 0.010620298 0.003725709 0.0032739905 0.024861195 -198.24598 0 103764 -198.24598 -198.24598 -0.00093618414 0.0030787524 0.0014424071 -0.0073297119 -198.24598 0 Loop time of 2.90055 on 1 procs for 185 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.245971816 -198.245979958 -198.245979958 Force two-norm initial, final = 0.0520511 5.14246e-05 Force max component initial, final = 0.0342901 2.98586e-05 Final line search alpha, max atom move = 1 2.98586e-05 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6989 | 2.6989 | 2.6989 | 0.0 | 93.05 Neigh | 0.063148 | 0.063148 | 0.063148 | 0.0 | 2.18 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.52 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.01 Other | | 0.123 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103764 -198.24955 -198.24955 -1.1890749 9.3625314 -6.7300749 -6.1996814 -198.24955 0 103800 -198.24956 -198.24956 0.55475362 0.03250617 0.5000785 1.1316762 -198.24956 0 103900 -198.24956 -198.24956 -0.012299747 -0.0089824263 -0.014162837 -0.013753978 -198.24956 0 104000 -198.24956 -198.24956 0.00045776175 -0.00045387688 -0.0033119768 0.005139139 -198.24956 0 104100 -198.24956 -198.24956 -1.4978359e-05 1.1604275e-06 -1.3247872e-05 -3.2847633e-05 -198.24956 0 104200 -198.24956 -198.24956 -6.9559684e-10 -1.8105352e-10 -2.716865e-09 8.1112803e-10 -198.24956 0 104201 -198.24956 -198.24956 1.0232423e-09 4.3157232e-10 1.0367242e-08 -7.7290872e-09 -198.24956 0 Loop time of 6.82083 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.249554846 -198.249562679 -198.249562679 Force two-norm initial, final = 0.0535634 5.78784e-11 Force max component initial, final = 0.0381385 4.22325e-11 Final line search alpha, max atom move = 1 4.22325e-11 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4093 | 6.4093 | 6.4093 | 0.0 | 93.97 Neigh | 0.034757 | 0.034757 | 0.034757 | 0.0 | 0.51 Comm | 0.086855 | 0.086855 | 0.086855 | 0.0 | 1.27 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.00 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.01 Other | | 0.2887 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 104201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104201 -198.25316 -198.25316 -1.7038598 8.499939 -7.0674789 -6.5440396 -198.25316 0 104300 -198.25317 -198.25317 0.28652405 0.27718244 0.30432646 0.27806326 -198.25317 0 104400 -198.25317 -198.25317 0.01170888 0.031493626 0.019611111 -0.015978098 -198.25317 0 104500 -198.25317 -198.25317 0.0051462517 0.0033878495 0.0049996407 0.007051265 -198.25317 0 104600 -198.25317 -198.25317 3.7982566e-06 0.00013996858 -7.3950237e-06 -0.00012117879 -198.25317 0 104610 -198.25317 -198.25317 8.7177375e-06 1.1952465e-05 1.1231774e-05 2.9689729e-06 -198.25317 0 Loop time of 6.28264 on 1 procs for 409 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.253160693 -198.253168845 -198.253168845 Force two-norm initial, final = 0.0525788 7.2931e-08 Force max component initial, final = 0.0346244 4.8685e-08 Final line search alpha, max atom move = 1 4.8685e-08 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9684 | 5.9684 | 5.9684 | 0.0 | 95.00 Neigh | 0.047042 | 0.047042 | 0.047042 | 0.0 | 0.75 Comm | 0.06046 | 0.06046 | 0.06046 | 0.0 | 0.96 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.00 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.01 Other | | 0.2057 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 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 : 104610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104610 -198.25677 -198.25677 -1.1973049 9.8029698 -7.1604041 -6.2344804 -198.25677 0 104700 -198.25678 -198.25678 -0.18953543 -0.28722479 -0.21487851 -0.066502992 -198.25678 0 104800 -198.25678 -198.25678 0.010204233 -0.13306618 0.25164642 -0.087967543 -198.25678 0 104900 -198.25678 -198.25678 -1.2251235e-05 -0.013682395 0.020530255 -0.0068846131 -198.25678 0 105000 -198.25678 -198.25678 -0.0006037773 -0.0028040926 0.0016657176 -0.00067295692 -198.25678 0 105100 -198.25678 -198.25678 6.3545653e-06 0.00012935827 5.1689192e-06 -0.00011546349 -198.25678 0 105200 -198.25678 -198.25678 -4.3789774e-08 -3.3430131e-08 -1.5256556e-08 -8.2682635e-08 -198.25678 0 105300 -198.25678 -198.25678 7.4113418e-10 -2.4423559e-10 5.5165716e-09 -3.0489335e-09 -198.25678 0 105333 -198.25678 -198.25678 -9.9005547e-10 -2.3795353e-09 2.8353123e-09 -3.4259434e-09 -198.25678 0 Loop time of 11.0991 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 = -198.256774285 -198.256782402 -198.256782402 Force two-norm initial, final = 0.0558202 2.08097e-11 Force max component initial, final = 0.0399317 1.39555e-11 Final line search alpha, max atom move = 1 1.39555e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.513 | 10.513 | 10.513 | 0.0 | 94.72 Neigh | 0.016661 | 0.016661 | 0.016661 | 0.0 | 0.15 Comm | 0.14505 | 0.14505 | 0.14505 | 0.0 | 1.31 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0097518 | 0.0097518 | 0.0097518 | 0.0 | 0.09 Other | | 0.4144 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7121 ave 7121 max 7121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 6 Dangerous builds = 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 : 105333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105333 -198.26038 -198.26038 -1.191658 10.008267 -7.3652517 -6.2179891 -198.26038 0 105400 -198.26039 -198.26039 -0.095078168 -0.4375757 -0.054232815 0.20657402 -198.26039 0 105500 -198.26039 -198.26039 -0.16727317 0.054679251 -0.34243932 -0.21405945 -198.26039 0 105600 -198.26039 -198.26039 -0.002053182 -0.0028499745 -0.0024168581 -0.00089271332 -198.26039 0 105697 -198.26039 -198.26039 1.7920443e-06 -1.2478595e-05 1.1912724e-05 5.9420036e-06 -198.26039 0 Loop time of 5.62651 on 1 procs for 364 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.260378725 -198.26038692 -198.26038692 Force two-norm initial, final = 0.0568261 1.24666e-06 Force max component initial, final = 0.0407675 2.51901e-07 Final line search alpha, max atom move = 0.5 1.2595e-07 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2522 | 5.2522 | 5.2522 | 0.0 | 93.35 Neigh | 0.038888 | 0.038888 | 0.038888 | 0.0 | 0.69 Comm | 0.12631 | 0.12631 | 0.12631 | 0.0 | 2.24 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.00 Modify | 0.0008328 | 0.0008328 | 0.0008328 | 0.0 | 0.01 Other | | 0.2082 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 10 Dangerous builds = 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 : 105697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105697 -198.26396 -198.26396 -0.67436717 10.336561 -7.44559 -4.9140723 -198.26396 0 105700 -198.26396 -198.26396 0.59124094 1.2198714 1.3155263 -0.76167487 -198.26396 0 105800 -198.26397 -198.26397 -0.019647984 -0.02559881 -0.0099214463 -0.023423697 -198.26397 0 105900 -198.26397 -198.26397 0.053213874 0.081462163 0.077287926 0.00089153277 -198.26397 0 106000 -198.26397 -198.26397 -0.00014771659 -1.0413265e-05 0.00011400472 -0.00054674121 -198.26397 0 106100 -198.26397 -198.26397 -0.00043289459 -0.00048912821 -0.00045172691 -0.00035782865 -198.26397 0 106107 -198.26397 -198.26397 2.6003831e-07 -7.4409383e-06 1.171991e-05 -3.498857e-06 -198.26397 0 Loop time of 6.38202 on 1 procs for 410 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.263961106 -198.263968766 -198.263968766 Force two-norm initial, final = 0.0558339 4.01796e-07 Force max component initial, final = 0.0421044 9.3101e-08 Final line search alpha, max atom move = 0.5 4.65505e-08 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9451 | 5.9451 | 5.9451 | 0.0 | 93.15 Neigh | 0.028463 | 0.028463 | 0.028463 | 0.0 | 0.45 Comm | 0.081795 | 0.081795 | 0.081795 | 0.0 | 1.28 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.01 Other | | 0.3255 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7131 ave 7131 max 7131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 106107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106107 -198.26751 -198.26751 -1.1686999 10.368509 -7.7559438 -6.1186652 -198.26751 0 106200 -198.26751 -198.26751 0.065043191 0.053049395 0.01836092 0.12371926 -198.26751 0 106300 -198.26751 -198.26751 -0.014450738 -0.01061164 -0.012346562 -0.020394013 -198.26751 0 106301 -198.26751 -198.26751 0.0028487794 0.0070885085 0.0046764778 -0.0032186481 -198.26751 0 Loop time of 3.02491 on 1 procs for 194 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.267506789 -198.267514983 -198.267514983 Force two-norm initial, final = 0.0585476 5.33521e-05 Force max component initial, final = 0.0422343 2.88717e-05 Final line search alpha, max atom move = 1 2.88717e-05 Iterations, force evaluations = 194 388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.832 | 2.832 | 2.832 | 0.0 | 93.62 Neigh | 0.047139 | 0.047139 | 0.047139 | 0.0 | 1.56 Comm | 0.032172 | 0.032172 | 0.032172 | 0.0 | 1.06 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.00 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.01 Other | | 0.1131 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 10 Dangerous builds = 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 : 106301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106301 -198.271 -198.271 -1.1459343 10.530551 -7.9372557 -6.0310987 -198.271 0 106400 -198.27101 -198.27101 -0.20159021 -0.17754575 -0.16615945 -0.26106542 -198.27101 0 106500 -198.27101 -198.27101 0.0019681578 0.025534868 -0.025704195 0.0060738008 -198.27101 0 106600 -198.27101 -198.27101 -3.3900847e-05 -2.0494883e-05 -4.6940964e-05 -3.4266693e-05 -198.27101 0 106673 -198.27101 -198.27101 1.4815603e-08 -4.9419161e-08 4.3746755e-08 5.0119216e-08 -198.27101 0 Loop time of 5.76056 on 1 procs for 372 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.271000659 -198.271008895 -198.271008895 Force two-norm initial, final = 0.059268 1.82749e-08 Force max component initial, final = 0.0428939 3.3675e-09 Final line search alpha, max atom move = 0.5 1.68375e-09 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4951 | 5.4951 | 5.4951 | 0.0 | 95.39 Neigh | 0.06654 | 0.06654 | 0.06654 | 0.0 | 1.16 Comm | 0.058018 | 0.058018 | 0.058018 | 0.0 | 1.01 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.00 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.01 Other | | 0.1401 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 12 Dangerous builds = 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 : 106673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106673 -198.27443 -198.27443 -1.6364157 10.114734 -8.3917405 -6.6322411 -198.27443 0 106700 -198.27444 -198.27444 -0.064384685 -0.17288302 -0.28447533 0.26420429 -198.27444 0 106800 -198.27444 -198.27444 0.018247611 0.013577239 0.039160339 0.0020052568 -198.27444 0 106900 -198.27444 -198.27444 0.032152507 0.0062731235 0.043598482 0.046585914 -198.27444 0 107000 -198.27444 -198.27444 0.027087007 0.054549501 -0.024080521 0.050792041 -198.27444 0 107100 -198.27444 -198.27444 -0.014969907 -0.022495229 -0.0153159 -0.0070985918 -198.27444 0 107200 -198.27444 -198.27444 0.00045396923 4.2180576e-05 0.00081913999 0.00050058711 -198.27444 0 107300 -198.27444 -198.27444 -8.2532205e-05 -7.4009139e-05 -8.499537e-06 -0.00016508794 -198.27444 0 107391 -198.27444 -198.27444 -6.7422278e-07 -5.4884241e-07 -7.3464698e-07 -7.3917894e-07 -198.27444 0 Loop time of 11.0934 on 1 procs for 718 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.274432768 -198.274441306 -198.274441306 Force two-norm initial, final = 0.060166 3.42173e-08 Force max component initial, final = 0.0411998 7.2839e-09 Final line search alpha, max atom move = 0.5 3.64195e-09 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.424 | 10.424 | 10.424 | 0.0 | 93.97 Neigh | 0.034868 | 0.034868 | 0.034868 | 0.0 | 0.31 Comm | 0.17774 | 0.17774 | 0.17774 | 0.0 | 1.60 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.0015693 | 0.0015693 | 0.0015693 | 0.0 | 0.01 Other | | 0.4548 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 10 Dangerous builds = 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 : 107391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107391 -198.27778 -198.27778 -1.6073611 10.085942 -8.4172294 -6.4907956 -198.27778 0 107400 -198.27779 -198.27779 0.074861413 0.24052068 -0.341347 0.32541056 -198.27779 0 107500 -198.27779 -198.27779 0.13548219 -0.13979196 -0.19231927 0.7385578 -198.27779 0 107600 -198.27779 -198.27779 -0.0095169389 -0.010381081 -0.011034744 -0.0071349917 -198.27779 0 107651 -198.27779 -198.27779 0.0036896482 0.0048556062 0.004355226 0.0018581123 -198.27779 0 Loop time of 4.08171 on 1 procs for 260 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.277783735 -198.277792448 -198.277792448 Force two-norm initial, final = 0.0598787 3.91002e-05 Force max component initial, final = 0.0410819 1.97763e-05 Final line search alpha, max atom move = 1 1.97763e-05 Iterations, force evaluations = 260 520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7443 | 3.7443 | 3.7443 | 0.0 | 91.73 Neigh | 0.066066 | 0.066066 | 0.066066 | 0.0 | 1.62 Comm | 0.094223 | 0.094223 | 0.094223 | 0.0 | 2.31 Output | 0.0082393 | 0.0082393 | 0.0082393 | 0.0 | 0.20 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.01 Other | | 0.1683 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 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 : 107651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107651 -198.28105 -198.28105 -1.0723437 10.874821 -8.4649457 -5.626907 -198.28105 0 107700 -198.28106 -198.28106 0.43684652 0.51028028 1.111245 -0.31098574 -198.28106 0 107800 -198.28106 -198.28106 0.0041785045 -0.0020373099 0.02496044 -0.010387617 -198.28106 0 107900 -198.28106 -198.28106 -0.0026561703 0.019580566 -0.03625931 0.0087102331 -198.28106 0 108000 -198.28106 -198.28106 -0.00036021752 -0.0073819104 0.0051552669 0.001145991 -198.28106 0 108100 -198.28106 -198.28106 1.21565e-05 -5.6800622e-05 7.2390443e-05 2.0879679e-05 -198.28106 0 108200 -198.28106 -198.28106 -5.0889395e-06 2.8660762e-06 -1.3145886e-05 -4.9870082e-06 -198.28106 0 108278 -198.28106 -198.28106 2.1352477e-08 1.1519713e-08 2.7811022e-08 2.4726695e-08 -198.28106 0 Loop time of 9.68192 on 1 procs for 627 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.281050606 -198.281058223 -198.281058223 Force two-norm initial, final = 0.0608038 1.95792e-10 Force max component initial, final = 0.0442944 1.13282e-10 Final line search alpha, max atom move = 1 1.13282e-10 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1146 | 9.1146 | 9.1146 | 0.0 | 94.14 Neigh | 0.038703 | 0.038703 | 0.038703 | 0.0 | 0.40 Comm | 0.14605 | 0.14605 | 0.14605 | 0.0 | 1.51 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0013547 | 0.0013547 | 0.0013547 | 0.0 | 0.01 Other | | 0.3809 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 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 : 108278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108278 -198.2842 -198.2842 -1.0359557 10.951135 -8.6268282 -5.4321738 -198.2842 0 108300 -198.28421 -198.28421 -0.029829266 -0.079589917 -0.27749156 0.26759368 -198.28421 0 108400 -198.28421 -198.28421 -0.015976376 -0.041468616 -0.047554715 0.041094204 -198.28421 0 108500 -198.28421 -198.28421 -0.0063795036 -0.0094409816 -0.011904357 0.002206828 -198.28421 0 108600 -198.28421 -198.28421 -0.001094292 -0.0017136164 -0.0031937442 0.0016244845 -198.28421 0 108700 -198.28421 -198.28421 0.0015336971 -0.00073188265 0.0036048518 0.001728122 -198.28421 0 108800 -198.28421 -198.28421 -1.1294529e-06 -7.9811909e-06 -9.473828e-06 1.406666e-05 -198.28421 0 108900 -198.28421 -198.28421 2.1151146e-05 2.5831494e-05 4.5071502e-06 3.3114793e-05 -198.28421 0 109000 -198.28421 -198.28421 -7.9029632e-08 -8.5830149e-06 8.7807776e-06 -4.3485158e-07 -198.28421 0 109025 -198.28421 -198.28421 -3.2284991e-07 5.3842043e-06 4.4046608e-06 -1.0757415e-05 -198.28421 0 Loop time of 11.5678 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 = -198.28420216 -198.284209493 -198.284209493 Force two-norm initial, final = 0.0611021 5.23667e-08 Force max component initial, final = 0.0446048 4.38164e-08 Final line search alpha, max atom move = 1 4.38164e-08 Iterations, force evaluations = 747 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.919 | 10.919 | 10.919 | 0.0 | 94.39 Neigh | 0.013972 | 0.013972 | 0.013972 | 0.0 | 0.12 Comm | 0.21243 | 0.21243 | 0.21243 | 0.0 | 1.84 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0016458 | 0.0016458 | 0.0016458 | 0.0 | 0.01 Other | | 0.4201 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 10 Dangerous builds = 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 : 109025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109025 -198.28722 -198.28722 -0.99061664 11.012647 -8.7764474 -5.2080493 -198.28722 0 109100 -198.28723 -198.28723 0.041629307 -0.13762851 -0.03883948 0.30135591 -198.28723 0 109200 -198.28723 -198.28723 -0.00053957268 0.0019380951 0.0047032395 -0.0082600527 -198.28723 0 109300 -198.28723 -198.28723 0.020638399 0.011883464 0.015971189 0.034060545 -198.28723 0 109400 -198.28723 -198.28723 -6.2663793e-05 -0.00060861686 0.00026988875 0.00015073673 -198.28723 0 109500 -198.28723 -198.28723 7.229882e-05 0.00018347183 -1.3318718e-05 4.6743351e-05 -198.28723 0 109600 -198.28723 -198.28723 -1.7600101e-05 -2.4894544e-05 -2.5430511e-05 -2.4752479e-06 -198.28723 0 109700 -198.28723 -198.28723 2.8019116e-07 2.5644141e-07 6.4929949e-07 -6.5167424e-08 -198.28723 0 109800 -198.28723 -198.28723 -2.4017212e-09 5.1656503e-09 -1.5565908e-08 3.195094e-09 -198.28723 0 109879 -198.28723 -198.28723 1.2957605e-09 7.4034572e-10 3.157377e-09 -1.0441249e-11 -198.28723 0 Loop time of 13.0965 on 1 procs for 854 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.28722304 -198.287230056 -198.287230056 Force two-norm initial, final = 0.0613019 1.33351e-11 Force max component initial, final = 0.044855 1.28607e-11 Final line search alpha, max atom move = 1 1.28607e-11 Iterations, force evaluations = 854 1707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.431 | 12.431 | 12.431 | 0.0 | 94.92 Neigh | 0.031792 | 0.031792 | 0.031792 | 0.0 | 0.24 Comm | 0.18791 | 0.18791 | 0.18791 | 0.0 | 1.43 Output | 0.00036216 | 0.00036216 | 0.00036216 | 0.0 | 0.00 Modify | 0.001847 | 0.001847 | 0.001847 | 0.0 | 0.01 Other | | 0.4439 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 8 Dangerous builds = 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 : 109879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109879 -198.2901 -198.2901 -0.93997328 11.054038 -8.9178566 -4.9561013 -198.2901 0 109900 -198.2901 -198.2901 -0.54663581 -0.94158266 -1.6341169 0.93579212 -198.2901 0 110000 -198.2901 -198.2901 -0.0045238711 0.062405611 -0.044049941 -0.031927284 -198.2901 0 110100 -198.2901 -198.2901 0.019082216 0.025488911 0.03162838 0.00012935791 -198.2901 0 110200 -198.2901 -198.2901 -0.00039149642 -0.00052769158 -0.00044851878 -0.00019827892 -198.2901 0 110300 -198.2901 -198.2901 -6.0799369e-05 -6.9192516e-05 -0.00011491339 1.7077954e-06 -198.2901 0 110400 -198.2901 -198.2901 1.9815091e-07 -5.6252981e-07 3.6132582e-07 7.9565673e-07 -198.2901 0 110500 -198.2901 -198.2901 -1.6027645e-10 -7.6856521e-11 -6.4284372e-10 2.3887091e-10 -198.2901 0 110582 -198.2901 -198.2901 2.1695606e-10 3.5285649e-11 5.4441568e-10 7.1166836e-11 -198.2901 0 Loop time of 10.771 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 = -198.290096877 -198.29010354 -198.29010354 Force two-norm initial, final = 0.0614036 2.5659e-12 Force max component initial, final = 0.0450232 2.21752e-12 Final line search alpha, max atom move = 1 2.21752e-12 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.095 | 10.095 | 10.095 | 0.0 | 93.72 Neigh | 0.034327 | 0.034327 | 0.034327 | 0.0 | 0.32 Comm | 0.1681 | 0.1681 | 0.1681 | 0.0 | 1.56 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0015278 | 0.0015278 | 0.0015278 | 0.0 | 0.01 Other | | 0.4721 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 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 : 110582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110582 -198.29281 -198.29281 -0.88399903 11.074946 -9.0507678 -4.6761755 -198.29281 0 110600 -198.29281 -198.29281 0.17004352 -0.033215818 0.51776067 0.025585698 -198.29281 0 110700 -198.29281 -198.29281 -0.052301948 -0.017253764 -0.073005774 -0.066646305 -198.29281 0 110800 -198.29281 -198.29281 -0.0047364687 -0.0016368282 -0.0075889384 -0.0049836394 -198.29281 0 110900 -198.29281 -198.29281 -0.0020997018 -0.0036576745 0.00036554137 -0.0030069723 -198.29281 0 111000 -198.29281 -198.29281 -0.0059394475 -0.002453519 -0.018818832 0.003454008 -198.29281 0 111100 -198.29281 -198.29281 0.0025602753 0.00043657377 0.0053059734 0.0019382788 -198.29281 0 111200 -198.29281 -198.29281 0.00020666302 6.7782489e-05 0.00034788485 0.00020432173 -198.29281 0 111300 -198.29281 -198.29281 8.0539043e-07 3.8741239e-05 -4.3631473e-05 7.3064057e-06 -198.29281 0 111400 -198.29281 -198.29281 -1.0336337e-08 -7.0974774e-09 -8.9202625e-09 -1.499127e-08 -198.29281 0 111500 -198.29281 -198.29281 -7.1145228e-10 3.398862e-09 -1.1292936e-08 5.7597174e-09 -198.29281 0 111600 -198.29281 -198.29281 5.9684537e-09 9.2055293e-09 1.1382727e-08 -2.6828952e-09 -198.29281 0 111649 -198.29281 -198.29281 4.9771648e-10 8.1686715e-10 2.7721201e-11 6.4856108e-10 -198.29281 0 Loop time of 16.4273 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.292807183 -198.29281346 -198.29281346 Force two-norm initial, final = 0.0614098 5.63913e-12 Force max component initial, final = 0.045108 3.32683e-12 Final line search alpha, max atom move = 1 3.32683e-12 Iterations, force evaluations = 1067 2133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.348 | 15.348 | 15.348 | 0.0 | 93.43 Neigh | 0.049176 | 0.049176 | 0.049176 | 0.0 | 0.30 Comm | 0.29827 | 0.29827 | 0.29827 | 0.0 | 1.82 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.0023515 | 0.0023515 | 0.0023515 | 0.0 | 0.01 Other | | 0.7293 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 6 Dangerous builds = 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 : 111649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111649 -198.29534 -198.29534 -0.8226819 11.075026 -9.1749188 -4.3681528 -198.29534 0 111700 -198.29534 -198.29534 0.1645596 -0.29905566 0.39750017 0.39523429 -198.29534 0 111800 -198.29534 -198.29534 0.0017554076 0.013564363 0.02103481 -0.029332951 -198.29534 0 111900 -198.29534 -198.29534 -0.001747108 -0.0021616026 0.00013434227 -0.0032140636 -198.29534 0 111973 -198.29534 -198.29534 -7.6072667e-05 -2.1938125e-05 -7.8309259e-05 -0.00012797062 -198.29534 0 Loop time of 5.02827 on 1 procs for 324 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.295337403 -198.295343271 -198.295343271 Force two-norm initial, final = 0.0613242 8.43432e-07 Force max component initial, final = 0.045108 5.21224e-07 Final line search alpha, max atom move = 1 5.21224e-07 Iterations, force evaluations = 324 648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6967 | 4.6967 | 4.6967 | 0.0 | 93.41 Neigh | 0.024757 | 0.024757 | 0.024757 | 0.0 | 0.49 Comm | 0.061704 | 0.061704 | 0.061704 | 0.0 | 1.23 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.01 Other | | 0.2443 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 111973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111973 -198.29767 -198.29767 -0.75610326 11.053957 -9.2901312 -4.032136 -198.29767 0 112000 -198.29768 -198.29768 -0.33551228 -0.7678643 -0.1449091 -0.093763446 -198.29768 0 112100 -198.29768 -198.29768 0.071490925 0.0094730657 -0.074962554 0.27996226 -198.29768 0 112200 -198.29768 -198.29768 -0.061469515 -0.10287682 -0.037701119 -0.043830605 -198.29768 0 112300 -198.29768 -198.29768 -1.5319026e-06 -0.00061264914 0.0029720322 -0.0023639788 -198.29768 0 112333 -198.29768 -198.29768 4.8467191e-07 -1.6046342e-06 2.9545322e-06 1.0411767e-07 -198.29768 0 Loop time of 5.57035 on 1 procs for 360 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.29767098 -198.297676422 -198.297676422 Force two-norm initial, final = 0.0611515 1.18571e-06 Force max component initial, final = 0.0450219 2.80337e-07 Final line search alpha, max atom move = 0.5 1.40168e-07 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1268 | 5.1268 | 5.1268 | 0.0 | 92.04 Neigh | 0.075919 | 0.075919 | 0.075919 | 0.0 | 1.36 Comm | 0.10168 | 0.10168 | 0.10168 | 0.0 | 1.83 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.00 Modify | 0.00086999 | 0.00086999 | 0.00086999 | 0.0 | 0.02 Other | | 0.2649 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 112333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112333 -198.29979 -198.29979 -0.68405698 11.011555 -9.3959248 -3.6678011 -198.29979 0 112400 -198.2998 -198.2998 -0.041529735 -0.058849432 0.10609135 -0.17183112 -198.2998 0 112500 -198.2998 -198.2998 -0.0081551642 -0.0089084527 -0.0051042757 -0.010452764 -198.2998 0 112600 -198.2998 -198.2998 0.0058886678 0.0081155253 -0.0092858569 0.018836335 -198.2998 0 112700 -198.2998 -198.2998 -0.0067196007 -0.0025074075 -0.011253422 -0.0063979722 -198.2998 0 112800 -198.2998 -198.2998 -0.0044085414 -0.0057118163 -0.00031861639 -0.0071951914 -198.2998 0 112900 -198.2998 -198.2998 -0.0012355246 -0.002767272 0.0059372963 -0.0068765982 -198.2998 0 113000 -198.2998 -198.2998 0.0015877911 0.0049808707 -0.00075897044 0.00054147316 -198.2998 0 113029 -198.2998 -198.2998 -0.00099107962 -0.00044403655 -0.0016424963 -0.00088670604 -198.2998 0 Loop time of 10.8028 on 1 procs for 696 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.299791403 -198.299796415 -198.299796415 Force two-norm initial, final = 0.0608965 9.31969e-06 Force max component initial, final = 0.0448489 6.69008e-06 Final line search alpha, max atom move = 1 6.69008e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9945 | 9.9945 | 9.9945 | 0.0 | 92.52 Neigh | 0.020886 | 0.020886 | 0.020886 | 0.0 | 0.19 Comm | 0.19653 | 0.19653 | 0.19653 | 0.0 | 1.82 Output | 0.016605 | 0.016605 | 0.016605 | 0.0 | 0.15 Modify | 0.013707 | 0.013707 | 0.013707 | 0.0 | 0.13 Other | | 0.5606 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 113029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113029 -198.30168 -198.30168 -0.10192444 12.121192 -9.464407 -2.9625582 -198.30168 0 113100 -198.30169 -198.30169 -0.0066754999 0.20632686 -0.020869026 -0.20548434 -198.30169 0 113200 -198.30169 -198.30169 -0.0084559578 0.0077710097 -0.032320673 -0.00081820975 -198.30169 0 113300 -198.30169 -198.30169 -0.00066031255 -0.0019562031 0.0014963717 -0.0015211062 -198.30169 0 113400 -198.30169 -198.30169 -0.001545713 -0.0013530356 -0.0013566157 -0.0019274876 -198.30169 0 113472 -198.30169 -198.30169 3.2837709e-06 2.8722463e-06 3.6427823e-06 3.3362842e-06 -198.30169 0 Loop time of 6.89903 on 1 procs for 443 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.301684639 -198.301689421 -198.301689421 Force two-norm initial, final = 0.0638436 3.39974e-08 Force max component initial, final = 0.0493681 1.48375e-08 Final line search alpha, max atom move = 1 1.48375e-08 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5203 | 6.5203 | 6.5203 | 0.0 | 94.51 Neigh | 0.048365 | 0.048365 | 0.048365 | 0.0 | 0.70 Comm | 0.042664 | 0.042664 | 0.042664 | 0.0 | 0.62 Output | 0.01238 | 0.01238 | 0.01238 | 0.0 | 0.18 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.01 Other | | 0.2744 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113472 -198.30334 -198.30334 -0.53182198 10.844803 -9.5785906 -2.861678 -198.30334 0 113500 -198.30334 -198.30334 0.090466154 0.088033047 0.069034462 0.11433095 -198.30334 0 113600 -198.30334 -198.30334 0.057608473 0.10474445 0.088536953 -0.020455983 -198.30334 0 113700 -198.30334 -198.30334 -0.0010983225 0.0070503058 -0.0020434401 -0.0083018332 -198.30334 0 113800 -198.30334 -198.30334 -0.0014653817 -0.001502197 -0.0049092781 0.00201533 -198.30334 0 113900 -198.30334 -198.30334 7.0491337e-06 -5.1614889e-05 4.0687881e-05 3.2074409e-05 -198.30334 0 113902 -198.30334 -198.30334 -1.0906515e-08 2.0719733e-06 -1.3150774e-06 -7.8961538e-07 -198.30334 0 Loop time of 6.67493 on 1 procs for 430 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.303338815 -198.303342983 -198.303342983 Force two-norm initial, final = 0.0601218 5.70879e-08 Force max component initial, final = 0.0441695 1.22153e-08 Final line search alpha, max atom move = 0.5 6.10767e-09 Iterations, force evaluations = 430 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2649 | 6.2649 | 6.2649 | 0.0 | 93.86 Neigh | 0.0057127 | 0.0057127 | 0.0057127 | 0.0 | 0.09 Comm | 0.13539 | 0.13539 | 0.13539 | 0.0 | 2.03 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.00096035 | 0.00096035 | 0.00096035 | 0.0 | 0.01 Other | | 0.2678 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113902 -198.30474 -198.30474 0.058769058 11.699335 -9.1864013 -2.3366263 -198.30474 0 114000 -198.30474 -198.30474 -0.0079045101 0.0051862 0.03517912 -0.06407885 -198.30474 0 114100 -198.30474 -198.30474 0.026825101 -0.0058506562 -0.012390001 0.09871596 -198.30474 0 114200 -198.30474 -198.30474 0.0029230232 0.00074129119 -0.0002067453 0.0082345239 -198.30474 0 114270 -198.30474 -198.30474 -1.8753218e-05 -7.7636946e-05 0.00014916836 -0.00012779106 -198.30474 0 Loop time of 5.7009 on 1 procs for 368 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.304736803 -198.304740699 -198.304740699 Force two-norm initial, final = 0.0613606 8.74374e-06 Force max component initial, final = 0.0476497 2.01508e-06 Final line search alpha, max atom move = 0.5 1.00754e-06 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3397 | 5.3397 | 5.3397 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11407 | 0.11407 | 0.11407 | 0.0 | 2.00 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.00 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.01 Other | | 0.2462 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114270 -198.30586 -198.30586 0.14913278 10.739467 -9.6105164 -0.68155215 -198.30586 0 114300 -198.30586 -198.30586 0.0065289776 -0.0084885288 -0.017708394 0.045783856 -198.30586 0 114400 -198.30586 -198.30586 0.0047904205 0.001642063 0.00098269884 0.0117465 -198.30586 0 114500 -198.30586 -198.30586 -0.0073194848 -0.0038767536 -0.0093981816 -0.0086835193 -198.30586 0 114600 -198.30586 -198.30586 -0.00069314685 -0.00074173836 -0.00048120173 -0.00085650046 -198.30586 0 114700 -198.30586 -198.30586 -2.0190873e-06 -2.0925989e-06 -2.6749739e-06 -1.2896892e-06 -198.30586 0 114800 -198.30586 -198.30586 3.2378074e-06 4.9370116e-06 -3.6248434e-06 8.4012541e-06 -198.30586 0 114900 -198.30586 -198.30586 -3.0703724e-08 -2.3906278e-06 6.8991493e-08 2.2295251e-06 -198.30586 0 115000 -198.30586 -198.30586 -5.0623261e-09 4.5026095e-08 -2.3652939e-08 -3.6560135e-08 -198.30586 0 115100 -198.30586 -198.30586 -5.1178536e-09 -2.8246054e-09 -2.5845792e-09 -9.9443764e-09 -198.30586 0 115200 -198.30586 -198.30586 6.2503005e-09 1.4736521e-09 8.7054183e-09 8.5718313e-09 -198.30586 0 115206 -198.30586 -198.30586 1.7651745e-09 1.6612644e-09 2.0130671e-09 1.621192e-09 -198.30586 0 Loop time of 14.3906 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.305860194 -198.305863452 -198.305863452 Force two-norm initial, final = 0.0587844 1.69631e-11 Force max component initial, final = 0.0437403 8.19946e-12 Final line search alpha, max atom move = 1 8.19946e-12 Iterations, force evaluations = 936 1871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.572 | 13.572 | 13.572 | 0.0 | 94.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20242 | 0.20242 | 0.20242 | 0.0 | 1.41 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.010292 | 0.010292 | 0.010292 | 0.0 | 0.07 Other | | 0.6054 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7132 ave 7132 max 7132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115206 -198.30669 -198.30669 -0.26297833 10.444381 -9.7842632 -1.4490524 -198.30669 0 115300 -198.3067 -198.3067 0.043699264 0.029065951 0.061508528 0.040523313 -198.3067 0 115400 -198.3067 -198.3067 -0.0096449594 -0.013536598 0.0012098389 -0.016608119 -198.3067 0 115500 -198.3067 -198.3067 0.020819024 0.039678841 0.016301834 0.0064763965 -198.3067 0 115600 -198.3067 -198.3067 0.013028938 0.003928531 0.017817428 0.017340854 -198.3067 0 115641 -198.3067 -198.3067 -0.0015739951 -0.003510084 -0.0035703084 0.0023584072 -198.3067 0 Loop time of 6.66236 on 1 procs for 435 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.306692525 -198.306695664 -198.306695664 Force two-norm initial, final = 0.0586031 2.37031e-05 Force max component initial, final = 0.0425385 1.45423e-05 Final line search alpha, max atom move = 1 1.45423e-05 Iterations, force evaluations = 435 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2997 | 6.2997 | 6.2997 | 0.0 | 94.56 Neigh | 0.0028942 | 0.0028942 | 0.0028942 | 0.0 | 0.04 Comm | 0.057657 | 0.057657 | 0.057657 | 0.0 | 0.87 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.02 Other | | 0.3009 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115641 -198.30722 -198.30722 0.34333794 11.234786 -9.3622528 -0.84251971 -198.30722 0 115700 -198.30722 -198.30722 0.13562117 0.24148529 0.091738209 0.073640004 -198.30722 0 115800 -198.30722 -198.30722 -0.0060653363 -0.024030573 0.0052538361 0.00058072775 -198.30722 0 115855 -198.30722 -198.30722 0.0029670111 -0.005283561 -0.0063729706 0.020557565 -198.30722 0 Loop time of 3.29699 on 1 procs for 214 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.307220295 -198.307223296 -198.307223296 Force two-norm initial, final = 0.0596699 9.59178e-05 Force max component initial, final = 0.0457576 8.37285e-05 Final line search alpha, max atom move = 1 8.37285e-05 Iterations, force evaluations = 214 428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1005 | 3.1005 | 3.1005 | 0.0 | 94.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053245 | 0.053245 | 0.053245 | 0.0 | 1.61 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.00 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.01 Other | | 0.1426 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115855 -198.30743 -198.30743 -0.56603729 9.8287663 -9.9090071 -1.6178711 -198.30743 0 115900 -198.30744 -198.30744 0.026700604 0.14374008 -0.14258581 0.078947544 -198.30744 0 116000 -198.30744 -198.30744 -0.022252829 0.016538754 0.010570108 -0.09386735 -198.30744 0 116100 -198.30744 -198.30744 -0.0035146011 -0.013389577 0.0027510034 9.4770117e-05 -198.30744 0 116200 -198.30744 -198.30744 0.0040898222 0.0013598384 0.0058608505 0.0050487776 -198.30744 0 116247 -198.30744 -198.30744 0.00044892905 0.00076609175 0.0005639249 1.6770502e-05 -198.30744 0 Loop time of 6.01504 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.307432388 -198.307435188 -198.307435188 Force two-norm initial, final = 0.0572315 5.66145e-06 Force max component initial, final = 0.040358 3.11998e-06 Final line search alpha, max atom move = 1 3.11998e-06 Iterations, force evaluations = 392 784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.669 | 5.669 | 5.669 | 0.0 | 94.25 Neigh | 0.002836 | 0.002836 | 0.002836 | 0.0 | 0.05 Comm | 0.086961 | 0.086961 | 0.086961 | 0.0 | 1.45 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.00 Modify | 0.01313 | 0.01313 | 0.01313 | 0.0 | 0.22 Other | | 0.2429 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 116247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116247 -198.30732 -198.30732 0.55186134 11.023038 -9.8703181 0.50286445 -198.30732 0 116300 -198.30732 -198.30732 -0.0051538464 -0.013441924 0.0089648451 -0.01098446 -198.30732 0 116400 -198.30732 -198.30732 0.012383186 0.0085350192 0.04754877 -0.018934231 -198.30732 0 116500 -198.30732 -198.30732 -0.0033173067 0.0016151584 0.0044377081 -0.016004787 -198.30732 0 116600 -198.30732 -198.30732 0.0011903072 0.018278186 -0.014168789 -0.00053847534 -198.30732 0 116650 -198.30732 -198.30732 0.0065579667 0.011645885 0.0038502335 0.0041777814 -198.30732 0 Loop time of 6.20132 on 1 procs for 403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.307316771 -198.307319753 -198.307319753 Force two-norm initial, final = 0.0603034 5.28234e-05 Force max component initial, final = 0.0448951 4.74289e-05 Final line search alpha, max atom move = 1 4.74289e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8512 | 5.8512 | 5.8512 | 0.0 | 94.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10814 | 0.10814 | 0.10814 | 0.0 | 1.74 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.00 Modify | 0.00087881 | 0.00087881 | 0.00087881 | 0.0 | 0.01 Other | | 0.241 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7122 ave 7122 max 7122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:30:30 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.08347 6.08347 6.08347 Created orthogonal box = (0 0 0) to (7.4507 4.30166 203.713) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.93426 8.60332 10.5369 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.4319 ghost atom cutoff = 17.4319 binsize = 8.71595, bins = 1 1 24 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) = 4.441 | 4.441 | 4.441 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -197.68549 -197.68549 190.77552 -267.68748 -267.68748 1107.7015 -197.68549 0 100 -197.90354 -197.90354 3.3713526 18.115456 18.115456 -26.116854 -197.90354 0 200 -197.90647 -197.90647 24.644021 31.651107 31.651107 10.629847 -197.90647 0 300 -197.90783 -197.90783 5.2727755 9.7376187 9.7376187 -3.6569108 -197.90783 0 400 -197.90945 -197.90945 -2.6925429 -16.061791 -16.061791 24.045953 -197.90945 0 500 -197.90979 -197.90979 9.4780919 3.8585626 3.8585626 20.717151 -197.90979 0 600 -197.9101 -197.9101 7.5250846 2.9995555 2.9995555 16.576143 -197.9101 0 700 -197.91032 -197.91032 4.2031223 1.5142785 1.5142785 9.5808098 -197.91032 0 800 -197.91082 -197.91082 -0.18249056 -0.0095504661 -0.0095475716 -0.52837363 -197.91082 0 900 -197.91087 -197.91087 -1.9252761 -2.6091149 -2.6091067 -0.55760665 -197.91087 0 1000 -197.91088 -197.91088 0.16660755 -0.083026535 -0.083090799 0.66593999 -197.91088 0 1100 -198.0892 -198.0892 -14.082866 79.200948 59.126114 -180.57566 -198.0892 0 1200 -198.21117 -198.21117 -50.738263 -23.453493 -38.533683 -90.227613 -198.21117 0 1300 -198.24037 -198.24037 -0.26254591 -14.784805 -42.118601 56.115768 -198.24037 0 1400 -198.26303 -198.26303 29.136441 11.8987 8.2382914 67.272331 -198.26303 0 1500 -198.27827 -198.27827 17.050205 3.8825051 -3.1913814 50.459492 -198.27827 0 1600 -198.28414 -198.28414 9.4884336 18.845116 20.57617 -10.955985 -198.28414 0 1700 -198.28622 -198.28622 -3.0303112 -7.8300181 -20.528121 19.267206 -198.28622 0 1800 -198.29467 -198.29467 -12.124475 5.5199315 2.2588613 -44.152218 -198.29467 0 1900 -198.29694 -198.29694 38.096579 52.185166 32.59433 29.510242 -198.29694 0 2000 -198.2997 -198.2997 -0.07136354 -2.9604601 -6.6152014 9.3615709 -198.2997 0 2100 -198.30096 -198.30096 1.651866 -2.6521752 6.7657137 0.84205934 -198.30096 0 2200 -198.30135 -198.30135 6.2581226 0.64162939 3.2371177 14.895621 -198.30135 0 2300 -198.30376 -198.30376 -1.0526694 1.4243254 -15.370182 10.787848 -198.30376 0 2400 -198.30434 -198.30434 5.7680225 2.872108 9.6084956 4.8234639 -198.30434 0 2500 -198.30451 -198.30451 -0.86092489 -1.8199218 -0.98982474 0.22697186 -198.30451 0 2600 -198.30464 -198.30464 1.7920263 2.1012835 -0.87588702 4.1506825 -198.30464 0 2700 -198.30469 -198.30469 0.63298379 1.0616971 0.95344568 -0.11619144 -198.30469 0 2800 -198.30472 -198.30472 -0.18421943 -0.40658388 -0.60748797 0.46141355 -198.30472 0 2900 -198.30475 -198.30475 -2.1416955 -0.75332653 -3.2135891 -2.458171 -198.30475 0 3000 -198.30478 -198.30478 -1.7486186 -0.56817408 -2.8022051 -1.8754767 -198.30478 0 3100 -198.3048 -198.3048 -0.88968063 -0.9120634 -0.22724095 -1.5297375 -198.3048 0 3200 -198.30481 -198.30481 1.0211056 1.5222789 0.26472246 1.2763155 -198.30481 0 3300 -198.30483 -198.30483 0.37041559 -0.13633267 0.7984771 0.44910234 -198.30483 0 3400 -198.30484 -198.30484 0.7217222 0.24065733 0.0076507988 1.9168585 -198.30484 0 3500 -198.30485 -198.30485 0.027869544 -0.16498066 0.15032246 0.098266833 -198.30485 0 3600 -198.30486 -198.30486 0.12994345 0.49999736 1.0410679 -1.1512349 -198.30486 0 3700 -198.30487 -198.30487 0.084245691 0.72406081 0.16128363 -0.63260737 -198.30487 0 3800 -198.30488 -198.30488 0.44727277 0.084893013 0.41455151 0.84237379 -198.30488 0 3900 -198.30489 -198.30489 -0.32013258 -0.18437717 -0.71607533 -0.059945238 -198.30489 0 4000 -198.30489 -198.30489 0.40209005 0.36004248 0.45710335 0.38912433 -198.30489 0 4100 -198.30492 -198.30492 -0.25569961 -0.63095554 1.0580859 -1.1942292 -198.30492 0 4200 -198.30492 -198.30492 -0.36721103 0.73513298 -1.4634737 -0.37329234 -198.30492 0 4300 -198.30493 -198.30493 -1.4266315 0.95289157 -3.3275866 -1.9051994 -198.30493 0 4400 -198.30493 -198.30493 0.051798472 0.18831454 -0.044470012 0.011550883 -198.30493 0 4500 -198.30494 -198.30494 0.22422805 0.30121783 0.13003381 0.24143251 -198.30494 0 4600 -198.30494 -198.30494 -0.019678207 -0.044973983 0.37282063 -0.38688126 -198.30494 0 4700 -198.30494 -198.30494 -0.31839393 -0.87011765 -0.18737923 0.10231509 -198.30494 0 4800 -198.30495 -198.30495 0.19468624 -0.0030035424 0.1753343 0.41172795 -198.30495 0 4900 -198.30495 -198.30495 0.11214514 0.16523219 0.19974493 -0.028541709 -198.30495 0 5000 -198.30495 -198.30495 0.23473901 0.29968803 0.32311205 0.08141695 -198.30495 0 5002 -198.30495 -198.30495 -0.019470517 -0.019753427 -0.031568021 -0.0070901028 -198.30495 0 Loop time of 95.7617 on 1 procs for 5002 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -197.685494949 -198.304951717 -198.304951718 Force two-norm initial, final = 4.94436 0.00048696 Force max component initial, final = 4.51403 0.000129043 Final line search alpha, max atom move = 1 0.000129043 Iterations, force evaluations = 5002 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.771 | 72.771 | 72.771 | 0.0 | 75.99 Neigh | 17.507 | 17.507 | 17.507 | 0.0 | 18.28 Comm | 2.2645 | 2.2645 | 2.2645 | 0.0 | 2.36 Output | 0.0023022 | 0.0023022 | 0.0023022 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.217 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 4296 Dangerous builds = 3494 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 : 5002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5002 -198.28763 -198.28763 -18.656431 -553.2122 498.9539 -1.7109917 -198.28763 0 5100 -198.30158 -198.30158 1.3750444 1.3213231 -3.4208781 6.2246884 -198.30158 0 5200 -198.30185 -198.30185 -4.9170603 -2.8767663 -13.002529 1.1281143 -198.30185 0 5300 -198.30195 -198.30195 -0.002071529 -0.78469606 -5.7156529 6.4941344 -198.30195 0 5400 -198.30203 -198.30203 1.9298164 2.5018591 2.3049795 0.98261077 -198.30203 0 5500 -198.30209 -198.30209 3.4731488 3.1648162 2.2347472 5.019883 -198.30209 0 5600 -198.30215 -198.30215 -2.1016148 -5.3331635 6.4469006 -7.4185816 -198.30215 0 5700 -198.30222 -198.30222 -2.3296948 -4.2494703 -1.8173038 -0.92231035 -198.30222 0 5800 -198.30224 -198.30224 2.4731076 2.8530694 3.9443015 0.62195203 -198.30224 0 5900 -198.30226 -198.30226 -0.3188368 -2.3564631 -0.91345325 2.3134059 -198.30226 0 6000 -198.30227 -198.30227 -0.60103986 -1.027261 -1.0179365 0.24207786 -198.30227 0 6100 -198.30227 -198.30227 2.1489323 1.8340201 2.2620351 2.3507418 -198.30227 0 6200 -198.30229 -198.30229 -0.47445115 0.55619654 -0.28571235 -1.6938376 -198.30229 0 6300 -198.3023 -198.3023 0.70488863 -0.08802467 0.17319631 2.0294943 -198.3023 0 6400 -198.3023 -198.3023 1.2956062 0.68854146 0.73341656 2.4648605 -198.3023 0 6500 -198.30232 -198.30232 0.99732252 -1.9916472 4.8887739 0.09484082 -198.30232 0 6600 -198.30234 -198.30234 -0.92847153 0.14029418 -0.71837597 -2.2073328 -198.30234 0 6700 -198.30234 -198.30234 -1.1302588 -0.68363775 -0.58699491 -2.1201437 -198.30234 0 6800 -198.30234 -198.30234 0.3229374 0.26193123 0.2702033 0.43667766 -198.30234 0 6900 -198.30235 -198.30235 -0.17227305 -0.2068696 -0.20126066 -0.10868889 -198.30235 0 7000 -198.30235 -198.30235 0.037996986 0.2046889 0.080671092 -0.17136904 -198.30235 0 7100 -198.30235 -198.30235 0.32845703 0.49379611 0.27728746 0.21428753 -198.30235 0 7200 -198.30235 -198.30235 -0.073059642 -0.1068884 0.07792682 -0.19021735 -198.30235 0 7300 -198.30235 -198.30235 -0.22097617 -0.069239768 -0.084347268 -0.50934147 -198.30235 0 7400 -198.30235 -198.30235 0.21058938 0.28372786 0.25642103 0.091619259 -198.30235 0 7500 -198.30235 -198.30235 0.035599247 -0.16162525 0.091385603 0.17703739 -198.30235 0 7600 -198.30235 -198.30235 0.023165716 0.059864769 -0.067254133 0.076886512 -198.30235 0 7700 -198.30235 -198.30235 -0.073844057 -0.096724222 -0.10393151 -0.020876441 -198.30235 0 7800 -198.30235 -198.30235 -0.0048137161 0.0059075242 0.0069363471 -0.027285019 -198.30235 0 7900 -198.30235 -198.30235 0.02627643 0.055386149 0.014692055 0.0087510858 -198.30235 0 8000 -198.30235 -198.30235 0.016739711 0.016305719 0.023410983 0.010502432 -198.30235 0 8100 -198.30235 -198.30235 -0.00073092114 0.0064013993 0.0091809075 -0.01777507 -198.30235 0 8200 -198.30235 -198.30235 0.0067991107 -0.0079978205 -0.0055508769 0.033946029 -198.30235 0 8300 -198.30235 -198.30235 0.0077863986 -0.0015753038 -0.00068488187 0.025619381 -198.30235 0 8400 -198.30235 -198.30235 0.011712058 -0.0016749496 1.0281988e-05 0.036800843 -198.30235 0 8500 -198.30235 -198.30235 0.019526607 -0.004102119 -0.0016527305 0.06433467 -198.30235 0 8600 -198.30235 -198.30235 0.0087728614 -0.0039824913 0.012656208 0.017644868 -198.30235 0 8700 -198.30235 -198.30235 -0.0099175703 -0.0054475829 0.010404973 -0.034710101 -198.30235 0 8800 -198.30235 -198.30235 -0.068585205 -0.065410074 -0.053582816 -0.086762724 -198.30235 0 8900 -198.30235 -198.30235 0.0012273969 0.0019485745 0.0014399339 0.00029368232 -198.30235 0 9000 -198.30235 -198.30235 0.00085036516 -0.001781605 -0.0048101344 0.0091428349 -198.30235 0 9100 -198.30235 -198.30235 0.0011265098 -0.005775802 -0.0021186546 0.011273986 -198.30235 0 9200 -198.30235 -198.30235 0.0002610786 0.0015961788 0.00082392038 -0.0016368634 -198.30235 0 9218 -198.30235 -198.30235 -2.3732637e-06 2.072692e-05 -3.7448599e-05 9.6018875e-06 -198.30235 0 Loop time of 71.1789 on 1 procs for 4216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.287625874 -198.302350787 -198.302350787 Force two-norm initial, final = 3.03667 3.7583e-06 Force max component initial, final = 2.25447 5.67248e-07 Final line search alpha, max atom move = 0.5 2.83624e-07 Iterations, force evaluations = 4216 8430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.093 | 61.093 | 61.093 | 0.0 | 85.83 Neigh | 6.3434 | 6.3434 | 6.3434 | 0.0 | 8.91 Comm | 1.2828 | 1.2828 | 1.2828 | 0.0 | 1.80 Output | 0.0019469 | 0.0019469 | 0.0019469 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.458 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 1459 Dangerous builds = 1122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9218 -198.18108 -198.18108 28.90167 -400.74866 295.48119 191.97248 -198.18108 0 9300 -198.19015 -198.19015 -0.15150557 2.3488503 -3.4296943 0.62632734 -198.19015 0 9400 -198.19035 -198.19035 0.42763193 2.8425105 -3.2416857 1.682071 -198.19035 0 9500 -198.19038 -198.19038 -0.35435292 -0.39033527 -0.082205678 -0.59051781 -198.19038 0 9600 -198.19038 -198.19038 0.00023935335 -0.049821266 -0.09181774 0.14235707 -198.19038 0 9700 -198.19038 -198.19038 0.10952871 0.04238025 0.079044938 0.20716095 -198.19038 0 9800 -198.19038 -198.19038 0.049641119 0.039957429 0.023985203 0.084980726 -198.19038 0 9900 -198.19038 -198.19038 0.069653994 0.087093302 0.077659211 0.044209468 -198.19038 0 10000 -198.19038 -198.19038 -0.022107947 0.035124347 0.0058236839 -0.10727187 -198.19038 0 10100 -198.19038 -198.19038 -0.010649564 -0.022080582 -0.028296732 0.018428622 -198.19038 0 10200 -198.19038 -198.19038 0.0028446684 0.0027153709 0.0039745019 0.0018441325 -198.19038 0 10300 -198.19038 -198.19038 4.3650537e-05 3.4992414e-05 5.3130853e-05 4.2828342e-05 -198.19038 0 10400 -198.19038 -198.19038 6.1706632e-07 9.3600232e-07 4.5341082e-07 4.6178582e-07 -198.19038 0 10500 -198.19038 -198.19038 -5.780133e-09 -1.4006203e-08 -1.2521937e-08 9.1877411e-09 -198.19038 0 10600 -198.19038 -198.19038 3.1460399e-10 2.5784341e-09 -1.6758792e-09 4.1257164e-11 -198.19038 0 10629 -198.19038 -198.19038 5.8819232e-10 3.6776581e-10 1.2443738e-10 1.2723738e-09 -198.19038 0 Loop time of 22.7243 on 1 procs for 1411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.18108418 -198.190380512 -198.190380512 Force two-norm initial, final = 2.18062 5.52617e-12 Force max component initial, final = 1.63245 5.18039e-12 Final line search alpha, max atom move = 1 5.18039e-12 Iterations, force evaluations = 1411 2821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.356 | 20.356 | 20.356 | 0.0 | 89.58 Neigh | 1.1221 | 1.1221 | 1.1221 | 0.0 | 4.94 Comm | 0.34882 | 0.34882 | 0.34882 | 0.0 | 1.54 Output | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.00 Modify | 0.015334 | 0.015334 | 0.015334 | 0.0 | 0.07 Other | | 0.8815 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 228 Dangerous builds = 156 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10629 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10629 -198.19026 -198.19026 0.5461596 1.120044 0.19838849 0.32004634 -198.19026 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 10629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10629 -198.19026 -198.19026 0.5461596 1.120044 0.19838849 0.32004634 -198.19026 0 10700 -198.19026 -198.19026 0.01736557 0.030367554 0.0046920868 0.017037068 -198.19026 0 10800 -198.19026 -198.19026 0.0017117594 0.0025010324 0.0013717734 0.0012624725 -198.19026 0 10900 -198.19026 -198.19026 1.2265271e-05 3.6995688e-05 -3.9849836e-06 3.7851093e-06 -198.19026 0 11000 -198.19026 -198.19026 4.1992377e-06 5.9434643e-08 -5.7659526e-06 1.8304231e-05 -198.19026 0 11100 -198.19026 -198.19026 -5.0409299e-06 -8.6526965e-07 -5.1230785e-06 -9.1344415e-06 -198.19026 0 11200 -198.19026 -198.19026 4.6340079e-06 3.0486747e-06 6.052618e-06 4.8007309e-06 -198.19026 0 11300 -198.19026 -198.19026 -7.641583e-06 -4.9365769e-06 -6.3399125e-06 -1.164826e-05 -198.19026 0 11400 -198.19026 -198.19026 -1.0175438e-07 -8.8002507e-08 -7.7897343e-08 -1.393633e-07 -198.19026 0 11500 -198.19026 -198.19026 4.0495963e-09 4.5626956e-09 1.8520826e-09 5.7340107e-09 -198.19026 0 11600 -198.19026 -198.19026 -1.7870292e-09 2.7905731e-09 -1.3863691e-09 -6.7652915e-09 -198.19026 0 11642 -198.19026 -198.19026 1.1026098e-10 3.5483382e-11 1.8827116e-10 1.0702839e-10 -198.19026 0 Loop time of 15.4669 on 1 procs for 1013 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190258144 -198.190258179 -198.190258179 Force two-norm initial, final = 0.00482403 1.06933e-12 Force max component initial, final = 0.00456345 7.67087e-13 Final line search alpha, max atom move = 1 7.67087e-13 Iterations, force evaluations = 1013 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.624 | 14.624 | 14.624 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21773 | 0.21773 | 0.21773 | 0.0 | 1.41 Output | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.00 Modify | 0.010318 | 0.010318 | 0.010318 | 0.0 | 0.07 Other | | 0.6148 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11642 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11642 -198.19018 -198.19018 0.021654603 -0.18998723 0.099265298 0.15568574 -198.19018 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 11642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11642 -198.19018 -198.19018 0.021654603 -0.18998723 0.099265298 0.15568574 -198.19018 0 11700 -198.19018 -198.19018 0.00089256987 0.0054265919 0.0085700037 -0.011318886 -198.19018 0 11800 -198.19018 -198.19018 -1.6072339e-05 -1.3332833e-05 -2.3245995e-05 -1.1638189e-05 -198.19018 0 11900 -198.19018 -198.19018 2.7158835e-08 -8.5418456e-08 1.3344029e-07 3.3454671e-08 -198.19018 0 12000 -198.19018 -198.19018 -6.4446821e-10 -7.6699399e-10 -5.070809e-10 -6.5932975e-10 -198.19018 0 12100 -198.19018 -198.19018 -3.8110955e-09 -1.9746053e-09 -7.1080153e-09 -2.3506659e-09 -198.19018 0 12125 -198.19018 -198.19018 5.6163256e-10 8.8430549e-10 3.56733e-10 4.438592e-10 -198.19018 0 Loop time of 7.40937 on 1 procs for 483 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19018469 -198.190184707 -198.190184707 Force two-norm initial, final = 0.00111087 5.79447e-12 Force max component initial, final = 0.000774078 3.60299e-12 Final line search alpha, max atom move = 1 3.60299e-12 Iterations, force evaluations = 483 966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9722 | 6.9722 | 6.9722 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090703 | 0.090703 | 0.090703 | 0.0 | 1.22 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.00 Modify | 0.0092084 | 0.0092084 | 0.0092084 | 0.0 | 0.12 Other | | 0.337 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12125 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12125 -198.19016 -198.19016 0.0064134721 -0.083622026 0.029977236 0.072885207 -198.19016 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 12125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12125 -198.19016 -198.19016 0.0064134721 -0.083622026 0.029977236 0.072885207 -198.19016 0 12200 -198.19016 -198.19016 0.0042998031 0.016675896 -0.014786056 0.011009569 -198.19016 0 12300 -198.19016 -198.19016 -7.2678019e-06 -0.00019751325 0.00024300299 -6.7293147e-05 -198.19016 0 12400 -198.19016 -198.19016 -7.8523407e-10 4.6044519e-07 -1.3942073e-06 9.314064e-07 -198.19016 0 12500 -198.19016 -198.19016 -1.6703999e-09 3.5684086e-09 -2.9937271e-09 -5.5858812e-09 -198.19016 0 12600 -198.19016 -198.19016 -3.5893992e-10 -5.3910541e-10 -5.3045324e-10 -7.2611024e-12 -198.19016 0 12698 -198.19016 -198.19016 -2.971459e-11 6.6318454e-10 -3.232739e-11 -7.2000092e-10 -198.19016 0 Loop time of 8.84979 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 = -198.19015829 -198.190158304 -198.190158304 Force two-norm initial, final = 0.000525744 4.38881e-12 Force max component initial, final = 0.000340707 2.93355e-12 Final line search alpha, max atom move = 1 2.93355e-12 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3405 | 8.3405 | 8.3405 | 0.0 | 94.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17505 | 0.17505 | 0.17505 | 0.0 | 1.98 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.0012472 | 0.0012472 | 0.0012472 | 0.0 | 0.01 Other | | 0.3327 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12698 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12698 -198.19018 -198.19018 0.49692404 1.2205626 -0.039314087 0.30952363 -198.19018 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 12698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12698 -198.19018 -198.19018 0.49692404 1.2205626 -0.039314087 0.30952363 -198.19018 0 12700 -198.19018 -198.19018 -0.047562971 -0.10365648 -0.04329884 0.0042664094 -198.19018 0 12800 -198.19018 -198.19018 -2.6534557e-05 -0.00018979628 -1.7841512e-05 0.00012803412 -198.19018 0 12900 -198.19018 -198.19018 -2.9063511e-05 -7.5473261e-05 -8.2627993e-07 -1.0890994e-05 -198.19018 0 13000 -198.19018 -198.19018 -2.3511673e-08 4.6530954e-08 1.2879416e-07 -2.4586013e-07 -198.19018 0 13100 -198.19018 -198.19018 -6.3604649e-10 -3.5515517e-10 -1.4395005e-09 -1.1348378e-10 -198.19018 0 13156 -198.19018 -198.19018 -3.3785292e-10 -6.1827946e-10 -9.1380514e-10 5.1852585e-10 -198.19018 0 Loop time of 7.05268 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 = -198.190181265 -198.190181291 -198.190181291 Force two-norm initial, final = 0.00513682 7.13787e-12 Force max component initial, final = 0.00497302 3.7232e-12 Final line search alpha, max atom move = 1 3.7232e-12 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6359 | 6.6359 | 6.6359 | 0.0 | 94.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072474 | 0.072474 | 0.072474 | 0.0 | 1.03 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.00 Modify | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.01 Other | | 0.3431 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13156 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13156 -198.19016 -198.19016 0.0082051598 -0.020457791 0.028318501 0.01675477 -198.19016 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 13156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13156 -198.19016 -198.19016 0.0082051598 -0.020457791 0.028318501 0.01675477 -198.19016 0 13200 -198.19016 -198.19016 -0.006659786 -0.0089572133 -0.011989155 0.00096701045 -198.19016 0 13300 -198.19016 -198.19016 0.00029672942 -0.0014313272 -8.4721987e-05 0.0024062374 -198.19016 0 13400 -198.19016 -198.19016 -0.0027806789 -0.0033512363 -0.0031363763 -0.001854424 -198.19016 0 13500 -198.19016 -198.19016 0.0012147815 0.0014589803 0.0011063481 0.001079016 -198.19016 0 13576 -198.19016 -198.19016 6.9368364e-05 0.00010074501 4.1887573e-05 6.547251e-05 -198.19016 0 Loop time of 6.45836 on 1 procs for 420 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190162851 -198.190162854 -198.190162854 Force two-norm initial, final = 0.000197079 7.08189e-07 Force max component initial, final = 0.00011538 4.10474e-07 Final line search alpha, max atom move = 1 4.10474e-07 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0776 | 6.0776 | 6.0776 | 0.0 | 94.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081475 | 0.081475 | 0.081475 | 0.0 | 1.26 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.00089717 | 0.00089717 | 0.00089717 | 0.0 | 0.01 Other | | 0.2982 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13576 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13576 -198.19016 -198.19016 -0.5050132 -1.1998978 0.011039345 -0.32618112 -198.19016 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 13576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13576 -198.19016 -198.19016 -0.5050132 -1.1998978 0.011039345 -0.32618112 -198.19016 0 13600 -198.19016 -198.19016 -0.0012655994 -0.0067257887 0.0082117772 -0.0052827867 -198.19016 0 13700 -198.19016 -198.19016 -0.00055164132 -0.00077269191 -0.0011750875 0.00029285548 -198.19016 0 13800 -198.19016 -198.19016 1.9633489e-05 -4.5575948e-06 4.0745091e-05 2.271297e-05 -198.19016 0 13900 -198.19016 -198.19016 1.8571661e-05 9.0043581e-06 6.1213196e-05 -1.4502571e-05 -198.19016 0 14000 -198.19016 -198.19016 7.2060004e-07 9.0363808e-07 6.9627985e-08 1.188534e-06 -198.19016 0 14100 -198.19016 -198.19016 1.5146802e-07 2.2036641e-07 1.0941649e-07 1.2462116e-07 -198.19016 0 14150 -198.19016 -198.19016 1.1412605e-07 6.2177617e-08 1.7199632e-07 1.0820422e-07 -198.19016 0 Loop time of 8.8136 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190158279 -198.190158304 -198.190158304 Force two-norm initial, final = 0.00506803 8.6943e-10 Force max component initial, final = 0.00488884 7.00775e-10 Final line search alpha, max atom move = 1 7.00775e-10 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2184 | 8.2184 | 8.2184 | 0.0 | 93.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13479 | 0.13479 | 0.13479 | 0.0 | 1.53 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0012121 | 0.0012121 | 0.0012121 | 0.0 | 0.01 Other | | 0.4589 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14150 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14150 -198.19017 -198.19017 -0.0012977682 0.028493062 -0.0063127741 -0.026073593 -198.19017 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 14150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14150 -198.19017 -198.19017 -0.0012977682 0.028493062 -0.0063127741 -0.026073593 -198.19017 0 14200 -198.19017 -198.19017 -0.00019399397 7.640888e-05 -0.00049196871 -0.00016642208 -198.19017 0 14217 -198.19017 -198.19017 0.001055373 0.00055263445 0.00074068514 0.0018727995 -198.19017 0 Loop time of 1.05132 on 1 procs for 67 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190165616 -198.190165619 -198.190165619 Force two-norm initial, final = 0.000198375 1.28858e-05 Force max component initial, final = 0.000116091 7.63047e-06 Final line search alpha, max atom move = 1 7.63047e-06 Iterations, force evaluations = 67 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95318 | 0.95318 | 0.95318 | 0.0 | 90.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021647 | 0.021647 | 0.021647 | 0.0 | 2.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.00013947 | 0.00013947 | 0.00013947 | 0.0 | 0.01 Other | | 0.07631 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14217 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14217 -198.19016 -198.19016 0.0021815147 -0.017022988 0.006065761 0.017501771 -198.19016 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 14217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14217 -198.19016 -198.19016 0.0021815147 -0.017022988 0.006065761 0.017501771 -198.19016 0 14300 -198.19016 -198.19016 7.4469254e-08 5.0206219e-05 6.6383274e-06 -5.6621139e-05 -198.19016 0 14400 -198.19016 -198.19016 2.6504726e-07 1.2705035e-06 2.0638459e-06 -2.5392076e-06 -198.19016 0 14500 -198.19016 -198.19016 -5.3452618e-09 -1.0677817e-08 -9.181329e-09 3.8233603e-09 -198.19016 0 14600 -198.19016 -198.19016 -9.1151126e-10 -1.2709349e-09 -3.4046098e-10 -1.1231379e-09 -198.19016 0 14603 -198.19016 -198.19016 2.3685612e-09 4.374973e-09 9.6828565e-10 1.762425e-09 -198.19016 0 Loop time of 5.92164 on 1 procs for 386 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190160489 -198.19016049 -198.19016049 Force two-norm initial, final = 0.000119621 2.07988e-11 Force max component initial, final = 7.13086e-05 1.78252e-11 Final line search alpha, max atom move = 1 1.78252e-11 Iterations, force evaluations = 386 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5546 | 5.5546 | 5.5546 | 0.0 | 93.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083211 | 0.083211 | 0.083211 | 0.0 | 1.41 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.000808 | 0.000808 | 0.000808 | 0.0 | 0.01 Other | | 0.2828 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14603 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14603 -198.19016 -198.19016 0.00017313977 -0.010927077 0.00099466261 0.010451834 -198.19016 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 14603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14603 -198.19016 -198.19016 0.00017313977 -0.010927077 0.00099466261 0.010451834 -198.19016 0 14700 -198.19016 -198.19016 0.0016250988 0.0011096662 -0.00028409903 0.0040497292 -198.19016 0 14794 -198.19016 -198.19016 -5.3204933e-08 4.5703106e-08 -1.3307268e-07 -7.2245226e-08 -198.19016 0 Loop time of 2.91086 on 1 procs for 191 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190158303 -198.190158304 -198.190158304 Force two-norm initial, final = 8.52098e-05 1.16427e-09 Force max component initial, final = 4.45209e-05 5.42187e-10 Final line search alpha, max atom move = 1 5.42187e-10 Iterations, force evaluations = 191 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7627 | 2.7627 | 2.7627 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047547 | 0.047547 | 0.047547 | 0.0 | 1.63 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.01 Other | | 0.1002 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14794 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14794 -198.19016 -198.19016 -0.0007800525 -0.0042779365 -0.003336194 0.005273973 -198.19016 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 14794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14794 -198.19016 -198.19016 -0.0007800525 -0.0042779365 -0.003336194 0.005273973 -198.19016 0 14800 -198.19016 -198.19016 0.00010018331 -0.00084863767 -0.00058430357 0.0017334912 -198.19016 0 14900 -198.19016 -198.19016 -6.2269072e-06 -6.9220974e-05 5.4214848e-05 -3.6745957e-06 -198.19016 0 15000 -198.19016 -198.19016 -1.5408248e-07 -2.3688667e-06 2.0723431e-06 -1.6572382e-07 -198.19016 0 15006 -198.19016 -198.19016 -2.0521769e-06 -2.1677641e-06 -1.8506235e-06 -2.1381431e-06 -198.19016 0 Loop time of 3.24266 on 1 procs for 212 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190159061 -198.190159061 -198.190159061 Force two-norm initial, final = 6.60176e-05 1.45702e-08 Force max component initial, final = 2.15821e-05 8.83227e-09 Final line search alpha, max atom move = 1 8.83227e-09 Iterations, force evaluations = 212 424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0965 | 3.0965 | 3.0965 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053099 | 0.053099 | 0.053099 | 0.0 | 1.64 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.01 Other | | 0.09252 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15006 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15006 -198.19016 -198.19016 0.00050726715 0.0013044521 0.0022083865 -0.0019910372 -198.19016 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 15006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15006 -198.19016 -198.19016 0.00050726715 0.0013044521 0.0022083865 -0.0019910372 -198.19016 0 15036 -198.19016 -198.19016 0.0011134822 0.00077079946 0.0012133421 0.0013563051 -198.19016 0 Loop time of 0.45044 on 1 procs for 30 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 = -198.190158315 -198.190158315 -198.190158315 Force two-norm initial, final = 3.20292e-05 8.2413e-06 Force max component initial, final = 1.06041e-05 5.52608e-06 Final line search alpha, max atom move = 1 5.52608e-06 Iterations, force evaluations = 30 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44133 | 0.44133 | 0.44133 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023639 | 0.0023639 | 0.0023639 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.02 Other | | 0.006667 | | | 1.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15036 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15036 -198.19016 -198.19016 0.0013845198 0.003739639 0.0023409412 -0.0019270207 -198.19016 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 15036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15036 -198.19016 -198.19016 0.0013845198 0.003739639 0.0023409412 -0.0019270207 -198.19016 0 15100 -198.19016 -198.19016 0.0012829334 0.0012584029 0.0013730368 0.0012173606 -198.19016 0 15200 -198.19016 -198.19016 -1.5540391e-06 -8.1972459e-07 3.8159994e-07 -4.2239925e-06 -198.19016 0 15300 -198.19016 -198.19016 -3.3284894e-08 -9.0030945e-09 -1.9802538e-09 -8.8871332e-08 -198.19016 0 15400 -198.19016 -198.19016 -2.6780032e-11 5.1100159e-09 -2.8052054e-09 -2.3851506e-09 -198.19016 0 15414 -198.19016 -198.19016 -1.7913363e-10 -1.9111147e-08 1.9801824e-08 -1.2280788e-09 -198.19016 0 Loop time of 5.76177 on 1 procs for 378 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190158304 -198.190158304 -198.190158304 Force two-norm initial, final = 3.53514e-05 1.13309e-10 Force max component initial, final = 1.52367e-05 8.06799e-11 Final line search alpha, max atom move = 1 8.06799e-11 Iterations, force evaluations = 378 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4674 | 5.4674 | 5.4674 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041546 | 0.041546 | 0.041546 | 0.0 | 0.72 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.00083947 | 0.00083947 | 0.00083947 | 0.0 | 0.01 Other | | 0.2519 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15414 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15414 -198.19016 -198.19016 3.2746549e-05 0.004631149 4.4899372e-05 -0.0045778087 -198.19016 0 Loop time of 1.28746e-05 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 | | 1.287e-05 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 15414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15414 -198.19016 -198.19016 3.2746549e-05 0.004631149 4.4899372e-05 -0.0045778087 -198.19016 0 15500 -198.19016 -198.19016 -0.0001759204 -0.00016306296 -0.00017308428 -0.00019161396 -198.19016 0 15600 -198.19016 -198.19016 3.8889669e-09 1.9132595e-08 3.6502968e-09 -1.1115991e-08 -198.19016 0 15700 -198.19016 -198.19016 1.0946393e-08 1.3209766e-08 2.3948555e-08 -4.3191406e-09 -198.19016 0 15722 -198.19016 -198.19016 1.0469075e-08 4.1512556e-09 8.9777749e-09 1.8278194e-08 -198.19016 0 Loop time of 4.70937 on 1 procs for 308 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190159029 -198.190159029 -198.190159029 Force two-norm initial, final = 3.95317e-05 8.49581e-11 Force max component initial, final = 1.8869e-05 7.44721e-11 Final line search alpha, max atom move = 1 7.44721e-11 Iterations, force evaluations = 308 616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4442 | 4.4442 | 4.4442 | 0.0 | 94.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081076 | 0.081076 | 0.081076 | 0.0 | 1.72 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.00 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.01 Other | | 0.1833 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15722 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15722 -198.19016 -198.19016 1.346642e-05 -0.0025236738 0.00011312194 0.0024509511 -198.19016 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 15722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15722 -198.19016 -198.19016 1.346642e-05 -0.0025236738 0.00011312194 0.0024509511 -198.19016 0 15800 -198.19016 -198.19016 9.38579e-06 1.8052428e-05 1.1782293e-05 -1.6773515e-06 -198.19016 0 15900 -198.19016 -198.19016 2.583638e-07 4.7569372e-07 -2.6145626e-07 5.6085395e-07 -198.19016 0 16000 -198.19016 -198.19016 1.1517316e-07 -1.7095929e-07 3.4026725e-07 1.7621153e-07 -198.19016 0 16093 -198.19016 -198.19016 -3.3322243e-09 1.598311e-09 -1.4858835e-09 -1.01091e-08 -198.19016 0 Loop time of 5.65584 on 1 procs for 371 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190158575 -198.190158575 -198.190158575 Force two-norm initial, final = 2.05126e-05 7.98237e-11 Force max component initial, final = 1.02824e-05 4.11882e-11 Final line search alpha, max atom move = 1 4.11882e-11 Iterations, force evaluations = 371 741 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3059 | 5.3059 | 5.3059 | 0.0 | 93.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 1.96 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.00 Modify | 0.0089586 | 0.0089586 | 0.0089586 | 0.0 | 0.16 Other | | 0.2301 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16093 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16093 -198.19016 -198.19016 -4.611735e-05 -0.00210811 -0.00015755798 0.002127316 -198.19016 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 16093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16093 -198.19016 -198.19016 -4.611735e-05 -0.00210811 -0.00015755798 0.002127316 -198.19016 0 16100 -198.19016 -198.19016 0.00010479749 0.00048028693 -0.00030716401 0.00014126955 -198.19016 0 16200 -198.19016 -198.19016 3.4401854e-06 3.225569e-06 3.1419281e-06 3.953059e-06 -198.19016 0 16300 -198.19016 -198.19016 2.5630484e-09 2.8451053e-09 3.1853495e-09 1.6586905e-09 -198.19016 0 16400 -198.19016 -198.19016 -2.860583e-09 2.4751008e-10 -3.2474436e-09 -5.5818153e-09 -198.19016 0 16500 -198.19016 -198.19016 1.6233475e-10 -5.0628799e-12 -1.247857e-10 6.1685283e-10 -198.19016 0 16596 -198.19016 -198.19016 -3.4305374e-10 7.3521873e-11 -5.0116603e-10 -6.0151707e-10 -198.19016 0 Loop time of 7.72336 on 1 procs for 503 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190158304 -198.190158304 -198.190158304 Force two-norm initial, final = 1.90694e-05 3.31025e-12 Force max component initial, final = 8.66747e-06 2.4508e-12 Final line search alpha, max atom move = 1 2.4508e-12 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3053 | 7.3053 | 7.3053 | 0.0 | 94.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13288 | 0.13288 | 0.13288 | 0.0 | 1.72 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.0010958 | 0.0010958 | 0.0010958 | 0.0 | 0.01 Other | | 0.2839 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16596 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16596 -198.19016 -198.19016 -0.00010568538 -0.0016925433 -0.00042822684 0.001803714 -198.19016 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 16596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16596 -198.19016 -198.19016 -0.00010568538 -0.0016925433 -0.00042822684 0.001803714 -198.19016 0 16600 -198.19016 -198.19016 -1.750556e-05 -6.401547e-05 5.1793093e-05 -4.0294301e-05 -198.19016 0 16655 -198.19016 -198.19016 8.2808762e-05 7.3454633e-05 8.737863e-05 8.7593024e-05 -198.19016 0 Loop time of 0.88706 on 1 procs for 59 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190158217 -198.190158218 -198.190158218 Force two-norm initial, final = 1.78411e-05 1.01118e-06 Force max component initial, final = 7.34899e-06 3.56886e-07 Final line search alpha, max atom move = 1 3.56886e-07 Iterations, force evaluations = 59 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84026 | 0.84026 | 0.84026 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025128 | 0.025128 | 0.025128 | 0.0 | 2.83 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Other | | 0.02151 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16655 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16655 -198.19016 -198.19016 -8.2447645e-05 -0.001203523 -0.000611515 0.001567695 -198.19016 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 16655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16655 -198.19016 -198.19016 -8.2447645e-05 -0.001203523 -0.000611515 0.001567695 -198.19016 0 16700 -198.19016 -198.19016 3.5799368e-06 -2.6913274e-05 1.4918948e-05 2.2734137e-05 -198.19016 0 16747 -198.19016 -198.19016 5.5388056e-07 4.0290318e-06 -3.8010865e-06 1.4336964e-06 -198.19016 0 Loop time of 1.3918 on 1 procs for 92 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.190158315 -198.190158315 -198.190158315 Force two-norm initial, final = 1.69002e-05 9.2844e-08 Force max component initial, final = 6.38736e-06 1.86501e-08 Final line search alpha, max atom move = 0.5 9.32504e-09 Iterations, force evaluations = 92 184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.327 | 1.327 | 1.327 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015286 | 0.015286 | 0.015286 | 0.0 | 1.10 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Other | | 0.04923 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16747 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16747 -198.19016 -198.19016 9.0639804e-05 0.00059049256 0.00037953508 -0.00069810822 -198.19016 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 16747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16747 -198.19016 -198.19016 9.0639804e-05 0.00059049256 0.00037953508 -0.00069810822 -198.19016 0 16800 -198.19016 -198.19016 -0.00021395805 -9.1532163e-05 -0.00035309277 -0.00019724921 -198.19016 0 16822 -198.19016 -198.19016 1.3417461e-06 5.2918411e-06 4.7317864e-06 -5.9983893e-06 -198.19016 0 Loop time of 1.1717 on 1 procs for 75 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 = -198.190158243 -198.190158243 -198.190158243 Force two-norm initial, final = 8.31312e-06 1.51466e-07 Force max component initial, final = 2.84435e-06 3.40179e-08 Final line search alpha, max atom move = 0.5 1.7009e-08 Iterations, force evaluations = 75 150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0626 | 1.0626 | 1.0626 | 0.0 | 90.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060427 | 0.0060427 | 0.0060427 | 0.0 | 0.52 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Other | | 0.1029 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16822 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16822 -198.19016 -198.19016 7.6534651e-05 0.00069564756 0.0003204007 -0.0007864443 -198.19016 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 16822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16822 -198.19016 -198.19016 7.6534651e-05 0.00069564756 0.0003204007 -0.0007864443 -198.19016 0 16860 -198.19016 -198.19016 -1.5934689e-05 -1.6188957e-05 -1.3579349e-05 -1.8035762e-05 -198.19016 0 Loop time of 0.58208 on 1 procs for 38 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 = -198.190158218 -198.190158218 -198.190158218 Force two-norm initial, final = 8.56817e-06 3.21245e-07 Force max component initial, final = 3.20426e-06 1.25051e-07 Final line search alpha, max atom move = 0.5 6.25254e-08 Iterations, force evaluations = 38 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55415 | 0.55415 | 0.55415 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029993 | 0.0029993 | 0.0029993 | 0.0 | 0.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Other | | 0.02485 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16860 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16860 -198.19016 -198.19016 4.4365592e-05 0.00077805653 0.00023442378 -0.00087938353 -198.19016 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 16860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16860 -198.19016 -198.19016 4.4365592e-05 0.00077805653 0.00023442378 -0.00087938353 -198.19016 0 16900 -198.19016 -198.19016 -1.0657068e-07 4.2745279e-06 -1.9598446e-05 1.5004206e-05 -198.19016 0 17000 -198.19016 -198.19016 -2.053324e-07 -5.2835929e-07 -6.0256605e-08 -2.7381305e-08 -198.19016 0 17100 -198.19016 -198.19016 -1.8901349e-07 -4.8165676e-07 -5.9538841e-08 -2.5844869e-08 -198.19016 0 17200 -198.19016 -198.19016 -1.6832251e-09 -1.1638243e-08 3.856672e-09 2.7318961e-09 -198.19016 0 17300 -198.19016 -198.19016 -2.1104725e-09 -2.4207494e-09 -3.709185e-09 -2.0148296e-10 -198.19016 0 17342 -198.19016 -198.19016 3.4494503e-10 1.3441677e-10 4.7419338e-10 4.2622494e-10 -198.19016 0 Loop time of 7.41964 on 1 procs for 482 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190158238 -198.190158238 -198.190158238 Force two-norm initial, final = 8.78726e-06 3.82027e-12 Force max component initial, final = 3.58293e-06 1.93204e-12 Final line search alpha, max atom move = 1 1.93204e-12 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9918 | 6.9918 | 6.9918 | 0.0 | 94.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16387 | 0.16387 | 0.16387 | 0.0 | 2.21 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.013217 | 0.013217 | 0.013217 | 0.0 | 0.18 Other | | 0.2505 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17342 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17342 -198.19016 -198.19016 -2.8285259e-05 -0.00041012989 -0.00011552807 0.00044080218 -198.19016 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 17342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17342 -198.19016 -198.19016 -2.8285259e-05 -0.00041012989 -0.00011552807 0.00044080218 -198.19016 0 17400 -198.19016 -198.19016 -1.9838362e-05 -5.272893e-06 -8.0947278e-06 -4.6147465e-05 -198.19016 0 17500 -198.19016 -198.19016 1.0089998e-07 1.4581319e-08 3.7279979e-07 -8.4681162e-08 -198.19016 0 17600 -198.19016 -198.19016 1.0081222e-08 -4.4252889e-09 1.6166933e-08 1.8502023e-08 -198.19016 0 17690 -198.19016 -198.19016 -1.1225921e-09 -1.0911076e-09 -1.3157938e-09 -9.6087483e-10 -198.19016 0 Loop time of 5.35208 on 1 procs for 348 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190158222 -198.190158222 -198.190158222 Force two-norm initial, final = 4.42618e-06 9.2459e-12 Force max component initial, final = 1.79599e-06 5.36103e-12 Final line search alpha, max atom move = 1 5.36103e-12 Iterations, force evaluations = 348 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0505 | 5.0505 | 5.0505 | 0.0 | 94.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096465 | 0.096465 | 0.096465 | 0.0 | 1.80 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.00 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.01 Other | | 0.2043 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17690 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17690 -198.19016 -198.19016 -3.2009945e-05 -0.000384158 -0.00013244677 0.00042057494 -198.19016 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: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 17690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17690 -198.19016 -198.19016 -3.2009945e-05 -0.000384158 -0.00013244677 0.00042057494 -198.19016 0 17700 -198.19016 -198.19016 -0.00025515407 -0.00029339071 -0.00026244442 -0.00020962707 -198.19016 0 17800 -198.19016 -198.19016 -1.5323695e-06 3.8976966e-06 3.5586348e-06 -1.205344e-05 -198.19016 0 17900 -198.19016 -198.19016 -2.5000722e-06 5.8219852e-06 -4.5415476e-06 -8.7806541e-06 -198.19016 0 17921 -198.19016 -198.19016 -4.9293404e-08 7.4826665e-08 2.2397996e-07 -4.4668683e-07 -198.19016 0 Loop time of 3.53636 on 1 procs for 231 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.190158218 -198.190158218 -198.190158218 Force two-norm initial, final = 4.36128e-06 2.52112e-09 Force max component initial, final = 1.71358e-06 1.81997e-09 Final line search alpha, max atom move = 1 1.81997e-09 Iterations, force evaluations = 231 461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3234 | 3.3234 | 3.3234 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058713 | 0.058713 | 0.058713 | 0.0 | 1.66 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.00 Modify | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.01 Other | | 0.1536 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:05:02 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.08347 6.08347 6.08347 Created orthogonal box = (0 0 0) to (7.4507 4.30166 203.713) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 9.93426 8.60332 10.5369 Created 116 atoms 2 atoms in group 1 2 atoms in group 2 2 atoms in group 3 2 atoms in group 4 2 atoms in group 5 2 atoms in group 6 2 atoms in group 7 2 atoms in group 8 2 atoms in group 9 2 atoms in group 10 2 atoms in group 11 2 atoms in group 12 2 atoms in group 13 2 atoms in group 14 2 atoms in group 15 2 atoms in group 16 2 atoms in group 17 2 atoms in group 18 2 atoms in group 19 2 atoms in group 20 2 atoms in group 21 2 atoms in group 22 2 atoms in group 23 2 atoms in group 24 2 atoms in group 25 2 atoms in group 26 2 atoms in group 27 2 atoms in group 28 2 atoms in group 29 62 atoms in group stack_group 58 atoms in group twin_group WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.4319 ghost atom cutoff = 17.4319 binsize = 8.71595, bins = 1 1 24 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) = 4.441 | 4.441 | 4.441 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -197.68549 -197.68549 190.77552 -267.68748 -267.68748 1107.7015 -197.68549 0 100 -197.90354 -197.90354 3.3713526 18.115456 18.115456 -26.116854 -197.90354 0 200 -197.90647 -197.90647 24.644021 31.651107 31.651107 10.629847 -197.90647 0 300 -197.90783 -197.90783 5.2727755 9.7376187 9.7376187 -3.6569108 -197.90783 0 400 -197.90945 -197.90945 -2.6925429 -16.061791 -16.061791 24.045953 -197.90945 0 500 -197.90979 -197.90979 9.4780919 3.8585626 3.8585626 20.717151 -197.90979 0 600 -197.9101 -197.9101 7.5250846 2.9995555 2.9995555 16.576143 -197.9101 0 700 -197.91032 -197.91032 4.2031223 1.5142785 1.5142785 9.5808098 -197.91032 0 800 -197.91082 -197.91082 -0.18249056 -0.0095504661 -0.0095475716 -0.52837363 -197.91082 0 900 -197.91087 -197.91087 -1.9252761 -2.6091149 -2.6091067 -0.55760665 -197.91087 0 1000 -197.91088 -197.91088 0.16660755 -0.083026535 -0.083090799 0.66593999 -197.91088 0 1100 -198.0892 -198.0892 -14.082866 79.200948 59.126114 -180.57566 -198.0892 0 1200 -198.21117 -198.21117 -50.738263 -23.453493 -38.533683 -90.227613 -198.21117 0 1300 -198.24037 -198.24037 -0.26254591 -14.784805 -42.118601 56.115768 -198.24037 0 1400 -198.26303 -198.26303 29.136441 11.8987 8.2382914 67.272331 -198.26303 0 1500 -198.27827 -198.27827 17.050205 3.8825051 -3.1913814 50.459492 -198.27827 0 1600 -198.28414 -198.28414 9.4884336 18.845116 20.57617 -10.955985 -198.28414 0 1700 -198.28622 -198.28622 -3.0303112 -7.8300181 -20.528121 19.267206 -198.28622 0 1800 -198.29467 -198.29467 -12.124475 5.5199315 2.2588613 -44.152218 -198.29467 0 1900 -198.29694 -198.29694 38.096579 52.185166 32.59433 29.510242 -198.29694 0 2000 -198.2997 -198.2997 -0.07136354 -2.9604601 -6.6152014 9.3615709 -198.2997 0 2100 -198.30096 -198.30096 1.651866 -2.6521752 6.7657137 0.84205934 -198.30096 0 2200 -198.30135 -198.30135 6.2581226 0.64162939 3.2371177 14.895621 -198.30135 0 2300 -198.30376 -198.30376 -1.0526694 1.4243254 -15.370182 10.787848 -198.30376 0 2400 -198.30434 -198.30434 5.7680225 2.872108 9.6084956 4.8234639 -198.30434 0 2500 -198.30451 -198.30451 -0.86092489 -1.8199218 -0.98982474 0.22697186 -198.30451 0 2600 -198.30464 -198.30464 1.7920263 2.1012835 -0.87588702 4.1506825 -198.30464 0 2700 -198.30469 -198.30469 0.63298379 1.0616971 0.95344568 -0.11619144 -198.30469 0 2800 -198.30472 -198.30472 -0.18421943 -0.40658388 -0.60748797 0.46141355 -198.30472 0 2900 -198.30475 -198.30475 -2.1416955 -0.75332653 -3.2135891 -2.458171 -198.30475 0 3000 -198.30478 -198.30478 -1.7486186 -0.56817408 -2.8022051 -1.8754767 -198.30478 0 3100 -198.3048 -198.3048 -0.88968063 -0.9120634 -0.22724095 -1.5297375 -198.3048 0 3200 -198.30481 -198.30481 1.0211056 1.5222789 0.26472246 1.2763155 -198.30481 0 3300 -198.30483 -198.30483 0.37041559 -0.13633267 0.7984771 0.44910234 -198.30483 0 3400 -198.30484 -198.30484 0.7217222 0.24065733 0.0076507988 1.9168585 -198.30484 0 3500 -198.30485 -198.30485 0.027869544 -0.16498066 0.15032246 0.098266833 -198.30485 0 3600 -198.30486 -198.30486 0.12994345 0.49999736 1.0410679 -1.1512349 -198.30486 0 3700 -198.30487 -198.30487 0.084245691 0.72406081 0.16128363 -0.63260737 -198.30487 0 3800 -198.30488 -198.30488 0.44727277 0.084893013 0.41455151 0.84237379 -198.30488 0 3900 -198.30489 -198.30489 -0.32013258 -0.18437717 -0.71607533 -0.059945238 -198.30489 0 4000 -198.30489 -198.30489 0.40209005 0.36004248 0.45710335 0.38912433 -198.30489 0 4100 -198.30492 -198.30492 -0.25569961 -0.63095554 1.0580859 -1.1942292 -198.30492 0 4200 -198.30492 -198.30492 -0.36721103 0.73513298 -1.4634737 -0.37329234 -198.30492 0 4300 -198.30493 -198.30493 -1.4266315 0.95289157 -3.3275866 -1.9051994 -198.30493 0 4400 -198.30493 -198.30493 0.051798472 0.18831454 -0.044470012 0.011550883 -198.30493 0 4500 -198.30494 -198.30494 0.22422805 0.30121783 0.13003381 0.24143251 -198.30494 0 4600 -198.30494 -198.30494 -0.019678207 -0.044973983 0.37282063 -0.38688126 -198.30494 0 4700 -198.30494 -198.30494 -0.31839393 -0.87011765 -0.18737923 0.10231509 -198.30494 0 4800 -198.30495 -198.30495 0.19468624 -0.0030035424 0.1753343 0.41172795 -198.30495 0 4900 -198.30495 -198.30495 0.11214514 0.16523219 0.19974493 -0.028541709 -198.30495 0 5000 -198.30495 -198.30495 0.23473901 0.29968803 0.32311205 0.08141695 -198.30495 0 5002 -198.30495 -198.30495 -0.019470517 -0.019753427 -0.031568021 -0.0070901028 -198.30495 0 Loop time of 95.5156 on 1 procs for 5002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = max force evaluations Energy initial, next-to-last, final = -197.685494949 -198.304951717 -198.304951718 Force two-norm initial, final = 4.94436 0.00048696 Force max component initial, final = 4.51403 0.000129043 Final line search alpha, max atom move = 1 0.000129043 Iterations, force evaluations = 5002 10000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.127 | 72.127 | 72.127 | 0.0 | 75.51 Neigh | 17.911 | 17.911 | 17.911 | 0.0 | 18.75 Comm | 2.256 | 2.256 | 2.256 | 0.0 | 2.36 Output | 0.0023134 | 0.0023134 | 0.0023134 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.219 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7076 ave 7076 max 7076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43134 ave 43134 max 43134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43134 Ave neighs/atom = 371.845 Neighbor list builds = 4296 Dangerous builds = 3494 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 : 5002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5002 -198.28763 -198.28763 -18.656431 -553.2122 498.9539 -1.7109917 -198.28763 0 5100 -198.30158 -198.30158 1.3750444 1.3213231 -3.4208781 6.2246884 -198.30158 0 5200 -198.30185 -198.30185 -4.9170603 -2.8767663 -13.002529 1.1281143 -198.30185 0 5300 -198.30195 -198.30195 -0.002071529 -0.78469606 -5.7156529 6.4941344 -198.30195 0 5400 -198.30203 -198.30203 1.9298164 2.5018591 2.3049795 0.98261077 -198.30203 0 5500 -198.30209 -198.30209 3.4731488 3.1648162 2.2347472 5.019883 -198.30209 0 5600 -198.30215 -198.30215 -2.1016148 -5.3331635 6.4469006 -7.4185816 -198.30215 0 5700 -198.30222 -198.30222 -2.3296948 -4.2494703 -1.8173038 -0.92231035 -198.30222 0 5800 -198.30224 -198.30224 2.4731076 2.8530694 3.9443015 0.62195203 -198.30224 0 5900 -198.30226 -198.30226 -0.3188368 -2.3564631 -0.91345325 2.3134059 -198.30226 0 6000 -198.30227 -198.30227 -0.60103986 -1.027261 -1.0179365 0.24207786 -198.30227 0 6100 -198.30227 -198.30227 2.1489323 1.8340201 2.2620351 2.3507418 -198.30227 0 6200 -198.30229 -198.30229 -0.47445115 0.55619654 -0.28571235 -1.6938376 -198.30229 0 6300 -198.3023 -198.3023 0.70488863 -0.08802467 0.17319631 2.0294943 -198.3023 0 6400 -198.3023 -198.3023 1.2956062 0.68854146 0.73341656 2.4648605 -198.3023 0 6500 -198.30232 -198.30232 0.99732252 -1.9916472 4.8887739 0.09484082 -198.30232 0 6600 -198.30234 -198.30234 -0.92847153 0.14029418 -0.71837597 -2.2073328 -198.30234 0 6700 -198.30234 -198.30234 -1.1302588 -0.68363775 -0.58699491 -2.1201437 -198.30234 0 6800 -198.30234 -198.30234 0.3229374 0.26193123 0.2702033 0.43667766 -198.30234 0 6900 -198.30235 -198.30235 -0.17227305 -0.2068696 -0.20126066 -0.10868889 -198.30235 0 7000 -198.30235 -198.30235 0.037996986 0.2046889 0.080671092 -0.17136904 -198.30235 0 7100 -198.30235 -198.30235 0.32845703 0.49379611 0.27728746 0.21428753 -198.30235 0 7200 -198.30235 -198.30235 -0.073059642 -0.1068884 0.07792682 -0.19021735 -198.30235 0 7300 -198.30235 -198.30235 -0.22097617 -0.069239768 -0.084347268 -0.50934147 -198.30235 0 7400 -198.30235 -198.30235 0.21058938 0.28372786 0.25642103 0.091619259 -198.30235 0 7500 -198.30235 -198.30235 0.035599247 -0.16162525 0.091385603 0.17703739 -198.30235 0 7600 -198.30235 -198.30235 0.023165716 0.059864769 -0.067254133 0.076886512 -198.30235 0 7700 -198.30235 -198.30235 -0.073844057 -0.096724222 -0.10393151 -0.020876441 -198.30235 0 7800 -198.30235 -198.30235 -0.0048137161 0.0059075242 0.0069363471 -0.027285019 -198.30235 0 7900 -198.30235 -198.30235 0.02627643 0.055386149 0.014692055 0.0087510858 -198.30235 0 8000 -198.30235 -198.30235 0.016739711 0.016305719 0.023410983 0.010502432 -198.30235 0 8100 -198.30235 -198.30235 -0.00073092114 0.0064013993 0.0091809075 -0.01777507 -198.30235 0 8200 -198.30235 -198.30235 0.0067991107 -0.0079978205 -0.0055508769 0.033946029 -198.30235 0 8300 -198.30235 -198.30235 0.0077863986 -0.0015753038 -0.00068488187 0.025619381 -198.30235 0 8400 -198.30235 -198.30235 0.011712058 -0.0016749496 1.0281988e-05 0.036800843 -198.30235 0 8500 -198.30235 -198.30235 0.019526607 -0.004102119 -0.0016527305 0.06433467 -198.30235 0 8600 -198.30235 -198.30235 0.0087728614 -0.0039824913 0.012656208 0.017644868 -198.30235 0 8700 -198.30235 -198.30235 -0.0099175703 -0.0054475829 0.010404973 -0.034710101 -198.30235 0 8800 -198.30235 -198.30235 -0.068585205 -0.065410074 -0.053582816 -0.086762724 -198.30235 0 8900 -198.30235 -198.30235 0.0012273969 0.0019485745 0.0014399339 0.00029368232 -198.30235 0 9000 -198.30235 -198.30235 0.00085036516 -0.001781605 -0.0048101344 0.0091428349 -198.30235 0 9100 -198.30235 -198.30235 0.0011265098 -0.005775802 -0.0021186546 0.011273986 -198.30235 0 9200 -198.30235 -198.30235 0.0002610786 0.0015961788 0.00082392038 -0.0016368634 -198.30235 0 9218 -198.30235 -198.30235 -2.3732637e-06 2.072692e-05 -3.7448599e-05 9.6018875e-06 -198.30235 0 Loop time of 71.1457 on 1 procs for 4216 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -198.287625874 -198.302350787 -198.302350787 Force two-norm initial, final = 3.03667 3.7583e-06 Force max component initial, final = 2.25447 5.67248e-07 Final line search alpha, max atom move = 0.5 2.83624e-07 Iterations, force evaluations = 4216 8430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.873 | 60.873 | 60.873 | 0.0 | 85.56 Neigh | 6.0537 | 6.0537 | 6.0537 | 0.0 | 8.51 Comm | 1.4029 | 1.4029 | 1.4029 | 0.0 | 1.97 Output | 0.010095 | 0.010095 | 0.010095 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.806 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7112 ave 7112 max 7112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 Neighbor list builds = 1459 Dangerous builds = 1122 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9218 -198.30574 -198.30574 -13.83223 -1.117564 -22.172168 -18.206958 -198.30574 0 9300 -198.30576 -198.30576 -0.27843123 0.0075748487 0.081172405 -0.92404095 -198.30576 0 9400 -198.30576 -198.30576 -0.27876975 -0.071585895 -0.11289959 -0.65182376 -198.30576 0 9500 -198.30576 -198.30576 -0.23302478 -0.071585991 -0.068926741 -0.55856161 -198.30576 0 9600 -198.30576 -198.30576 0.016032072 0.017388401 -0.0052199216 0.035927738 -198.30576 0 9700 -198.30576 -198.30576 0.0010985369 0.014170733 0.037995642 -0.048870764 -198.30576 0 9800 -198.30576 -198.30576 -0.020220677 -0.040231966 -0.029014215 0.0085841495 -198.30576 0 9900 -198.30576 -198.30576 -0.00063325632 0.0052687417 0.0078575583 -0.015026069 -198.30576 0 9924 -198.30576 -198.30576 3.8335158e-05 8.3920228e-05 0.00010375158 -7.2666338e-05 -198.30576 0 Loop time of 11.0429 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 = -198.305743021 -198.305761582 -198.305761582 Force two-norm initial, final = 0.11698 2.2051e-06 Force max component initial, final = 0.0903181 4.22621e-07 Final line search alpha, max atom move = 1 4.22621e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.328 | 10.328 | 10.328 | 0.0 | 93.52 Neigh | 0.16619 | 0.16619 | 0.16619 | 0.0 | 1.50 Comm | 0.13995 | 0.13995 | 0.13995 | 0.0 | 1.27 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0014701 | 0.0014701 | 0.0014701 | 0.0 | 0.01 Other | | 0.4072 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7111 ave 7111 max 7111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 9924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9924 -198.1823 -198.1823 37.728512 -395.61816 304.39969 204.40401 -198.1823 0 10000 -198.19161 -198.19161 -1.1737659 6.0842028 -5.5440614 -4.0614392 -198.19161 0 10100 -198.19188 -198.19188 3.4276841 -5.5598577 7.4907422 8.352168 -198.19188 0 10200 -198.19194 -198.19194 -0.069403617 -0.50676837 -0.011842675 0.31040019 -198.19194 0 10300 -198.19195 -198.19195 -0.2526135 -0.14490499 -0.26710838 -0.34582713 -198.19195 0 10400 -198.19195 -198.19195 -0.017740774 0.0011952719 -0.05554985 0.0011322566 -198.19195 0 10500 -198.19195 -198.19195 0.0023643888 0.0027080525 0.0079932276 -0.0036081138 -198.19195 0 10600 -198.19195 -198.19195 0.0045406839 0.0053371088 0.0013735167 0.0069114262 -198.19195 0 10700 -198.19195 -198.19195 0.0038304267 0.0027646733 0.0065797854 0.0021468214 -198.19195 0 10800 -198.19195 -198.19195 0.00011734609 0.00025665923 -0.0011993874 0.0012947665 -198.19195 0 10900 -198.19195 -198.19195 -0.0031233964 -0.0035979724 -0.0024016515 -0.0033705654 -198.19195 0 11000 -198.19195 -198.19195 -4.8763959e-05 0.0042206204 0.00061101578 -0.004977928 -198.19195 0 11100 -198.19195 -198.19195 0.00012033892 0.00014719473 6.2968059e-05 0.00015085397 -198.19195 0 11200 -198.19195 -198.19195 -3.6069303e-05 -3.8660132e-05 -1.5088739e-05 -5.4459038e-05 -198.19195 0 11300 -198.19195 -198.19195 4.9781798e-06 9.2972192e-06 1.8679999e-06 3.7693202e-06 -198.19195 0 11400 -198.19195 -198.19195 6.0276817e-08 9.8110632e-08 1.0059574e-07 -1.7875926e-08 -198.19195 0 11500 -198.19195 -198.19195 4.6392466e-09 1.402669e-08 -8.750337e-09 8.6413866e-09 -198.19195 0 11600 -198.19195 -198.19195 1.4155521e-09 3.791459e-10 2.0369382e-09 1.8305723e-09 -198.19195 0 11636 -198.19195 -198.19195 1.1456003e-10 3.3417439e-11 -2.9650059e-10 6.0676324e-10 -198.19195 0 Loop time of 27.4939 on 1 procs for 1712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.182303041 -198.191947843 -198.191947843 Force two-norm initial, final = 2.20389 3.01491e-12 Force max component initial, final = 1.61136 2.47018e-12 Final line search alpha, max atom move = 1 2.47018e-12 Iterations, force evaluations = 1712 3421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.728 | 24.728 | 24.728 | 0.0 | 89.94 Neigh | 1.0911 | 1.0911 | 1.0911 | 0.0 | 3.97 Comm | 0.4968 | 0.4968 | 0.4968 | 0.0 | 1.81 Output | 0.013079 | 0.013079 | 0.013079 | 0.0 | 0.05 Modify | 0.0035799 | 0.0035799 | 0.0035799 | 0.0 | 0.01 Other | | 1.161 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 255 Dangerous builds = 156 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11636 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11636 -198.19182 -198.19182 0.5454011 1.1301159 0.21533015 0.29075723 -198.19182 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 11636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11636 -198.19182 -198.19182 0.5454011 1.1301159 0.21533015 0.29075723 -198.19182 0 11700 -198.19182 -198.19182 -0.002840459 -0.0028244456 -0.0049977892 -0.00069914214 -198.19182 0 11800 -198.19182 -198.19182 0.00010121877 0.00082744238 0.00054632965 -0.0010701157 -198.19182 0 11900 -198.19182 -198.19182 -0.00014332885 -0.00058512237 -0.00037846393 0.00053359975 -198.19182 0 12000 -198.19182 -198.19182 -1.5769531e-07 0.00015767042 -0.00015263195 -5.5115563e-06 -198.19182 0 12100 -198.19182 -198.19182 4.5301973e-08 -3.0364251e-07 -7.5288799e-07 1.1924364e-06 -198.19182 0 12200 -198.19182 -198.19182 1.6470169e-08 -5.3589631e-08 1.4400833e-07 -4.1008193e-08 -198.19182 0 12300 -198.19182 -198.19182 -3.4447698e-09 -9.3530473e-09 -2.8336079e-09 1.8523457e-09 -198.19182 0 12342 -198.19182 -198.19182 1.9675393e-10 2.3568373e-10 5.1700481e-11 3.0287757e-10 -198.19182 0 Loop time of 10.83 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 = -198.19182366 -198.191823694 -198.191823694 Force two-norm initial, final = 0.00484393 3.71336e-12 Force max component initial, final = 0.00460432 1.23399e-12 Final line search alpha, max atom move = 1 1.23399e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9997 | 9.9997 | 9.9997 | 0.0 | 92.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16882 | 0.16882 | 0.16882 | 0.0 | 1.56 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.01 Other | | 0.6597 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12342 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12342 -198.19175 -198.19175 -0.2336638 -0.7825206 0.11624272 -0.034713522 -198.19175 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 12342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12342 -198.19175 -198.19175 -0.2336638 -0.7825206 0.11624272 -0.034713522 -198.19175 0 12400 -198.19175 -198.19175 0.0026643115 0.0022477308 0.0024976838 0.00324752 -198.19175 0 12500 -198.19175 -198.19175 0.0010323417 0.0019529586 0.0019306789 -0.00078661252 -198.19175 0 12600 -198.19175 -198.19175 -0.00014569987 0.001020137 0.00019824119 -0.0016554779 -198.19175 0 12700 -198.19175 -198.19175 3.5747563e-05 -0.0032911614 0.0048255955 -0.0014271915 -198.19175 0 12800 -198.19175 -198.19175 -8.6040151e-06 -9.3415834e-06 -7.4765224e-06 -8.9939394e-06 -198.19175 0 12900 -198.19175 -198.19175 -2.4568162e-08 1.5132962e-07 -2.1901905e-07 -6.0150462e-09 -198.19175 0 13000 -198.19175 -198.19175 -8.4423588e-10 3.982227e-09 -5.1316577e-09 -1.3832769e-09 -198.19175 0 13083 -198.19175 -198.19175 -1.2651971e-09 1.0316013e-09 -4.4865164e-09 -3.4067614e-10 -198.19175 0 Loop time of 11.3719 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 = -198.191749195 -198.191749211 -198.191749211 Force two-norm initial, final = 0.00323471 1.89227e-11 Force max component initial, final = 0.00318816 1.8279e-11 Final line search alpha, max atom move = 1 1.8279e-11 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.722 | 10.722 | 10.722 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19222 | 0.19222 | 0.19222 | 0.0 | 1.69 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0015953 | 0.0015953 | 0.0015953 | 0.0 | 0.01 Other | | 0.4558 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13083 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13083 -198.19172 -198.19172 0.0040401251 -0.077125185 0.046983751 0.042261809 -198.19172 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 13083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13083 -198.19172 -198.19172 0.0040401251 -0.077125185 0.046983751 0.042261809 -198.19172 0 13100 -198.19172 -198.19172 0.012632489 0.0065569034 0.018131261 0.013209304 -198.19172 0 13200 -198.19172 -198.19172 0.0022008377 0.0018647192 0.0024850865 0.0022527074 -198.19172 0 13300 -198.19172 -198.19172 -0.00043571543 0.00027794387 -0.00075619452 -0.00082889562 -198.19172 0 13400 -198.19172 -198.19172 6.6853347e-05 0.0001402731 -0.00016312472 0.00022341167 -198.19172 0 13431 -198.19172 -198.19172 -6.1971012e-05 -5.8323587e-05 -8.7129693e-05 -4.0459755e-05 -198.19172 0 Loop time of 5.38315 on 1 procs for 348 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19172286 -198.191722874 -198.191722874 Force two-norm initial, final = 0.000471541 4.77595e-07 Force max component initial, final = 0.000314225 3.54985e-07 Final line search alpha, max atom move = 1 3.54985e-07 Iterations, force evaluations = 348 696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0742 | 5.0742 | 5.0742 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079636 | 0.079636 | 0.079636 | 0.0 | 1.48 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.00 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.01 Other | | 0.2285 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13431 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13431 -198.19174 -198.19174 0.24151142 0.62784503 -0.022384261 0.11907349 -198.19174 0 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 13431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13431 -198.19174 -198.19174 0.24151142 0.62784503 -0.022384261 0.11907349 -198.19174 0 13500 -198.19174 -198.19174 -0.0096884821 -0.0078107183 -0.026096701 0.0048419729 -198.19174 0 13600 -198.19174 -198.19174 0.00049997396 0.00095573567 0.00099083329 -0.00044664708 -198.19174 0 13675 -198.19174 -198.19174 -0.00010203608 0.0011036414 -0.00040951388 -0.0010002357 -198.19174 0 Loop time of 3.76416 on 1 procs for 244 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191744891 -198.191744904 -198.191744904 Force two-norm initial, final = 0.00261434 7.89489e-06 Force max component initial, final = 0.00255798 4.49647e-06 Final line search alpha, max atom move = 1 4.49647e-06 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5925 | 3.5925 | 3.5925 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018681 | 0.018681 | 0.018681 | 0.0 | 0.50 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00050688 | 0.00050688 | 0.00050688 | 0.0 | 0.01 Other | | 0.1524 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13675 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13675 -198.19173 -198.19173 0.0083392257 -0.02473873 0.019406851 0.030349556 -198.19173 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 13675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13675 -198.19173 -198.19173 0.0083392257 -0.02473873 0.019406851 0.030349556 -198.19173 0 13700 -198.19173 -198.19173 0.024223436 0.027537362 0.033259722 0.011873225 -198.19173 0 13800 -198.19173 -198.19173 -0.00059767893 0.00018128986 -0.00052559955 -0.0014487271 -198.19173 0 13900 -198.19173 -198.19173 -0.00019346534 -0.001258249 0.00024257338 0.00043527963 -198.19173 0 14000 -198.19173 -198.19173 0.00034433623 0.00034668164 0.00050008204 0.000186245 -198.19173 0 14002 -198.19173 -198.19173 -5.2663761e-05 -3.7653022e-05 -4.7442419e-05 -7.2895842e-05 -198.19173 0 Loop time of 5.00281 on 1 procs for 327 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191727543 -198.191727547 -198.191727547 Force two-norm initial, final = 0.00021493 4.73227e-07 Force max component initial, final = 0.000123651 2.96994e-07 Final line search alpha, max atom move = 1 2.96994e-07 Iterations, force evaluations = 327 654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6582 | 4.6582 | 4.6582 | 0.0 | 93.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086554 | 0.086554 | 0.086554 | 0.0 | 1.73 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.00 Modify | 0.00066614 | 0.00066614 | 0.00066614 | 0.0 | 0.01 Other | | 0.2573 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14002 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14002 -198.19172 -198.19172 -0.25005269 -0.60209424 0.0024493935 -0.15051322 -198.19172 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 14002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14002 -198.19172 -198.19172 -0.25005269 -0.60209424 0.0024493935 -0.15051322 -198.19172 0 14100 -198.19172 -198.19172 8.634731e-05 0.00018865298 0.00017792904 -0.00010754009 -198.19172 0 14200 -198.19172 -198.19172 -9.3952303e-06 -7.5551418e-06 -1.2357577e-05 -8.2729723e-06 -198.19172 0 14300 -198.19172 -198.19172 5.4727884e-08 6.5529864e-08 -1.0410985e-07 2.0276364e-07 -198.19172 0 14400 -198.19172 -198.19172 -1.7033182e-09 -4.5637852e-09 -9.1626925e-11 -4.5454239e-10 -198.19172 0 14500 -198.19172 -198.19172 2.7262883e-09 3.8067539e-09 -1.1245723e-09 5.4966834e-09 -198.19172 0 14548 -198.19172 -198.19172 9.2412529e-10 6.9779783e-10 1.5956671e-09 4.7891093e-10 -198.19172 0 Loop time of 8.36329 on 1 procs for 546 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191722867 -198.191722874 -198.191722874 Force two-norm initial, final = 0.0025315 7.9098e-12 Force max component initial, final = 0.00245307 6.50108e-12 Final line search alpha, max atom move = 1 6.50108e-12 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.863 | 7.863 | 7.863 | 0.0 | 94.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1687 | 0.1687 | 0.1687 | 0.0 | 2.02 Output | 0.00021911 | 0.00021911 | 0.00021911 | 0.0 | 0.00 Modify | 0.0011055 | 0.0011055 | 0.0011055 | 0.0 | 0.01 Other | | 0.3303 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14548 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14548 -198.19173 -198.19173 -0.00011322405 0.02524186 -0.014817339 -0.010764193 -198.19173 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 14548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14548 -198.19173 -198.19173 -0.00011322405 0.02524186 -0.014817339 -0.010764193 -198.19173 0 14576 -198.19173 -198.19173 2.4637552e-05 -0.0030994754 0.0031908883 -1.750032e-05 -198.19173 0 Loop time of 0.469082 on 1 procs for 28 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191730155 -198.191730158 -198.191730158 Force two-norm initial, final = 0.000173592 2.05418e-05 Force max component initial, final = 0.000102841 1.30004e-05 Final line search alpha, max atom move = 1 1.30004e-05 Iterations, force evaluations = 28 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44018 | 0.44018 | 0.44018 | 0.0 | 93.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021565 | 0.0021565 | 0.0021565 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Other | | 0.02668 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14576 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14576 -198.19173 -198.19173 0.0005579056 -0.019050046 0.012767738 0.0079560248 -198.19173 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 14576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14576 -198.19173 -198.19173 0.0005579056 -0.019050046 0.012767738 0.0079560248 -198.19173 0 14600 -198.19173 -198.19173 -0.0014388037 0.0089389991 -0.0028979268 -0.010357483 -198.19173 0 14611 -198.19173 -198.19173 0.0018194679 0.0019613829 0.0015209013 0.0019761194 -198.19173 0 Loop time of 0.53128 on 1 procs for 35 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191725044 -198.191725045 -198.191725045 Force two-norm initial, final = 0.000114872 1.33207e-05 Force max component initial, final = 7.7614e-05 8.05113e-06 Final line search alpha, max atom move = 1 8.05113e-06 Iterations, force evaluations = 35 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51256 | 0.51256 | 0.51256 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026948 | 0.0026948 | 0.0026948 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Other | | 0.01593 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14611 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14611 -198.19172 -198.19172 0.0014008312 -0.0073392534 0.006768047 0.0047737 -198.19172 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 14611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14611 -198.19172 -198.19172 0.0014008312 -0.0073392534 0.006768047 0.0047737 -198.19172 0 14700 -198.19172 -198.19172 -8.5232832e-05 -2.9397456e-05 -6.1008905e-05 -0.00016529214 -198.19172 0 14800 -198.19172 -198.19172 -9.9713636e-08 -5.1395752e-07 -4.0887177e-07 6.2368838e-07 -198.19172 0 14900 -198.19172 -198.19172 1.1533985e-08 1.568701e-08 1.0144744e-08 8.7701998e-09 -198.19172 0 14973 -198.19172 -198.19172 -9.7048008e-10 -2.0828629e-09 -9.2198441e-10 9.3407012e-11 -198.19172 0 Loop time of 5.54972 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 = -198.191722873 -198.191722874 -198.191722874 Force two-norm initial, final = 7.46382e-05 9.58326e-12 Force max component initial, final = 2.99017e-05 8.48603e-12 Final line search alpha, max atom move = 1 8.48603e-12 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2443 | 5.2443 | 5.2443 | 0.0 | 94.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097523 | 0.097523 | 0.097523 | 0.0 | 1.76 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00076699 | 0.00076699 | 0.00076699 | 0.0 | 0.01 Other | | 0.207 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14973 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14973 -198.19172 -198.19172 -0.0013706439 -0.0026502441 0.00091718849 -0.0023788759 -198.19172 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 14973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14973 -198.19172 -198.19172 -0.0013706439 -0.0026502441 0.00091718849 -0.0023788759 -198.19172 0 15000 -198.19172 -198.19172 -0.001103534 -0.00035621428 -0.00085634972 -0.002098038 -198.19172 0 15100 -198.19172 -198.19172 0.00040620146 0.0038617026 -0.0038049875 0.0011618893 -198.19172 0 15200 -198.19172 -198.19172 4.5513406e-06 1.1913364e-05 1.0580837e-05 -8.8401789e-06 -198.19172 0 15271 -198.19172 -198.19172 2.2583078e-07 1.0849633e-07 2.3157644e-06 -1.7467684e-06 -198.19172 0 Loop time of 4.60049 on 1 procs for 298 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191723645 -198.191723646 -198.191723646 Force two-norm initial, final = 6.05091e-05 1.69355e-08 Force max component initial, final = 2.16239e-05 9.43492e-09 Final line search alpha, max atom move = 1 9.43492e-09 Iterations, force evaluations = 298 596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.338 | 4.338 | 4.338 | 0.0 | 94.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063827 | 0.063827 | 0.063827 | 0.0 | 1.39 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.00 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.01 Other | | 0.1979 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15271 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15271 -198.19172 -198.19172 0.00080474206 0.00049266055 8.5868379e-05 0.0018356972 -198.19172 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 15271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15271 -198.19172 -198.19172 0.00080474206 0.00049266055 8.5868379e-05 0.0018356972 -198.19172 0 15300 -198.19172 -198.19172 -4.9496321e-05 0.00013182887 -6.5027859e-05 -0.00021528998 -198.19172 0 15400 -198.19172 -198.19172 4.9975634e-05 -8.9384423e-05 0.00021478855 2.4522776e-05 -198.19172 0 15451 -198.19172 -198.19172 -1.4584163e-05 -7.8877155e-05 -2.9720797e-05 6.4845462e-05 -198.19172 0 Loop time of 2.76668 on 1 procs for 180 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191722892 -198.191722892 -198.191722892 Force two-norm initial, final = 3.03109e-05 4.34905e-07 Force max component initial, final = 1.06245e-05 3.21362e-07 Final line search alpha, max atom move = 1 3.21362e-07 Iterations, force evaluations = 180 359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6179 | 2.6179 | 2.6179 | 0.0 | 94.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038397 | 0.038397 | 0.038397 | 0.0 | 1.39 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.01 Other | | 0.1099 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15451 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15451 -198.19172 -198.19172 0.00055191954 0.0020763253 -0.0010286892 0.00060812254 -198.19172 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 15451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15451 -198.19172 -198.19172 0.00055191954 0.0020763253 -0.0010286892 0.00060812254 -198.19172 0 15500 -198.19172 -198.19172 -0.00018845208 1.5225148e-05 -0.0019862205 0.0014056391 -198.19172 0 15600 -198.19172 -198.19172 -6.4462665e-08 -3.8497216e-07 -2.8731063e-07 4.7889479e-07 -198.19172 0 15700 -198.19172 -198.19172 -3.8939393e-09 3.2780614e-08 -5.699628e-09 -3.8762804e-08 -198.19172 0 15731 -198.19172 -198.19172 9.7205753e-09 7.1356845e-09 1.3691362e-08 8.3346798e-09 -198.19172 0 Loop time of 4.33769 on 1 procs for 280 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191722874 -198.191722874 -198.191722874 Force two-norm initial, final = 3.09048e-05 7.83099e-11 Force max component initial, final = 1.09937e-05 5.57815e-11 Final line search alpha, max atom move = 1 5.57815e-11 Iterations, force evaluations = 280 560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.146 | 4.146 | 4.146 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037936 | 0.037936 | 0.037936 | 0.0 | 0.87 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.01 Other | | 0.153 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15731 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15731 -198.19172 -198.19172 0.00032850522 0.0038178445 -0.0020814694 -0.00075085947 -198.19172 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 15731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15731 -198.19172 -198.19172 0.00032850522 0.0038178445 -0.0020814694 -0.00075085947 -198.19172 0 15776 -198.19172 -198.19172 0.0002219322 0.00033250391 0.00019608746 0.00013720524 -198.19172 0 Loop time of 0.69427 on 1 procs for 45 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 = -198.191723592 -198.191723592 -198.191723592 Force two-norm initial, final = 3.44608e-05 1.95351e-06 Force max component initial, final = 1.55547e-05 1.35469e-06 Final line search alpha, max atom move = 0.5 6.77346e-07 Iterations, force evaluations = 45 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63993 | 0.63993 | 0.63993 | 0.0 | 92.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011608 | 0.011608 | 0.011608 | 0.0 | 1.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.9645e-05 | 8.9645e-05 | 8.9645e-05 | 0.0 | 0.01 Other | | 0.04264 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 15776 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15776 -198.19172 -198.19172 8.7479123e-05 -0.0017845354 0.0013723512 0.00067462157 -198.19172 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 15776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15776 -198.19172 -198.19172 8.7479123e-05 -0.0017845354 0.0013723512 0.00067462157 -198.19172 0 15800 -198.19172 -198.19172 0.00026079216 0.00073922075 0.00061249622 -0.0005693405 -198.19172 0 15900 -198.19172 -198.19172 4.537788e-06 -1.2865308e-05 2.8972992e-06 2.3581373e-05 -198.19172 0 16000 -198.19172 -198.19172 -4.2338239e-07 -6.6650459e-07 -5.2611312e-07 -7.7529458e-08 -198.19172 0 16100 -198.19172 -198.19172 -4.0705161e-09 1.0888442e-08 3.1279162e-09 -2.6227907e-08 -198.19172 0 16152 -198.19172 -198.19172 1.5358195e-07 1.975982e-07 1.8047502e-07 8.2672621e-08 -198.19172 0 Loop time of 5.77515 on 1 procs for 376 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191723141 -198.191723141 -198.191723141 Force two-norm initial, final = 1.76009e-05 1.14195e-09 Force max component initial, final = 7.27058e-06 8.05057e-10 Final line search alpha, max atom move = 1 8.05057e-10 Iterations, force evaluations = 376 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4767 | 5.4767 | 5.4767 | 0.0 | 94.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090181 | 0.090181 | 0.090181 | 0.0 | 1.56 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0008626 | 0.0008626 | 0.0008626 | 0.0 | 0.01 Other | | 0.2072 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16152 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16152 -198.19172 -198.19172 -0.0001937976 -0.001701205 0.00090583052 0.00021398166 -198.19172 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 16152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16152 -198.19172 -198.19172 -0.0001937976 -0.001701205 0.00090583052 0.00021398166 -198.19172 0 16200 -198.19172 -198.19172 0.00041068592 -0.00017456005 -2.6582967e-05 0.0014332008 -198.19172 0 16300 -198.19172 -198.19172 0.00010081022 0.00014968341 7.224408e-05 8.0503176e-05 -198.19172 0 16400 -198.19172 -198.19172 7.1817051e-06 0.00013483897 -2.6210754e-05 -8.7083098e-05 -198.19172 0 16500 -198.19172 -198.19172 -4.8835043e-07 -1.5576132e-06 1.561791e-06 -1.469229e-06 -198.19172 0 16575 -198.19172 -198.19172 -2.2199243e-08 -1.386558e-08 -2.1141728e-08 -3.1590423e-08 -198.19172 0 Loop time of 6.60107 on 1 procs for 423 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191722874 -198.191722874 -198.191722874 Force two-norm initial, final = 1.66794e-05 1.88388e-10 Force max component initial, final = 6.93107e-06 1.28706e-10 Final line search alpha, max atom move = 1 1.28706e-10 Iterations, force evaluations = 423 845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2489 | 6.2489 | 6.2489 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065916 | 0.065916 | 0.065916 | 0.0 | 1.00 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.02 Other | | 0.285 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16575 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16575 -198.19172 -198.19172 -0.00025347558 -0.0012857567 0.00063499958 -0.00010966966 -198.19172 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 16575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16575 -198.19172 -198.19172 -0.00025347558 -0.0012857567 0.00063499958 -0.00010966966 -198.19172 0 16600 -198.19172 -198.19172 -2.4704031e-06 0.00010502128 4.9893171e-05 -0.00016232566 -198.19172 0 16700 -198.19172 -198.19172 -2.6524417e-05 8.2531099e-05 -0.00013396113 -2.8143223e-05 -198.19172 0 16800 -198.19172 -198.19172 0.00015870923 0.00021124822 9.5981879e-05 0.0001688976 -198.19172 0 16838 -198.19172 -198.19172 0.00011928397 0.00019272968 3.7997731e-05 0.00012712452 -198.19172 0 Loop time of 4.09867 on 1 procs for 263 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191722791 -198.191722791 -198.191722791 Force two-norm initial, final = 1.57994e-05 9.65487e-07 Force max component initial, final = 5.54604e-06 7.85222e-07 Final line search alpha, max atom move = 1 7.85222e-07 Iterations, force evaluations = 263 525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8635 | 3.8635 | 3.8635 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073306 | 0.073306 | 0.073306 | 0.0 | 1.79 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.0087488 | 0.0087488 | 0.0087488 | 0.0 | 0.21 Other | | 0.153 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 16838 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16838 -198.19172 -198.19172 -0.00019367195 -0.00067735294 0.00040238951 -0.00030605243 -198.19172 0 Loop time of 1.90735e-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 | | 1.907e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 16838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16838 -198.19172 -198.19172 -0.00019367195 -0.00067735294 0.00040238951 -0.00030605243 -198.19172 0 16900 -198.19172 -198.19172 -8.0788262e-06 -9.0663242e-05 0.00019682196 -0.0001303952 -198.19172 0 17000 -198.19172 -198.19172 1.8683067e-07 2.7478856e-05 -2.1007684e-05 -5.91068e-06 -198.19172 0 17008 -198.19172 -198.19172 1.3553369e-05 7.1320541e-05 -2.870221e-05 -1.9582253e-06 -198.19172 0 Loop time of 2.62492 on 1 procs for 170 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191722892 -198.191722892 -198.191722892 Force two-norm initial, final = 1.50519e-05 3.29993e-07 Force max component initial, final = 5.44005e-06 2.90575e-07 Final line search alpha, max atom move = 1 2.90575e-07 Iterations, force evaluations = 170 339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4999 | 2.4999 | 2.4999 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029381 | 0.029381 | 0.029381 | 0.0 | 1.12 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.01 Other | | 0.09522 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17008 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17008 -198.19172 -198.19172 0.00017748124 0.00045432458 -0.00017701269 0.00025513183 -198.19172 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 17008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17008 -198.19172 -198.19172 0.00017748124 0.00045432458 -0.00017701269 0.00025513183 -198.19172 0 17100 -198.19172 -198.19172 -5.8062922e-06 -3.7731952e-06 -8.4328058e-06 -5.2128755e-06 -198.19172 0 17200 -198.19172 -198.19172 -4.9856428e-09 -2.7565919e-09 -6.8874548e-09 -5.3128816e-09 -198.19172 0 17231 -198.19172 -198.19172 -8.6175522e-10 -1.9202782e-09 1.4549908e-09 -2.1199783e-09 -198.19172 0 Loop time of 3.44124 on 1 procs for 223 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191722819 -198.191722819 -198.191722819 Force two-norm initial, final = 7.6785e-06 1.45123e-11 Force max component initial, final = 2.70906e-06 8.63725e-12 Final line search alpha, max atom move = 1 8.63725e-12 Iterations, force evaluations = 223 446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2594 | 3.2594 | 3.2594 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037551 | 0.037551 | 0.037551 | 0.0 | 1.09 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.01 Other | | 0.1437 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17231 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17231 -198.19172 -198.19172 0.00014905113 0.00048691872 -0.00021596724 0.00017620191 -198.19172 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 17231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17231 -198.19172 -198.19172 0.00014905113 0.00048691872 -0.00021596724 0.00017620191 -198.19172 0 17300 -198.19172 -198.19172 -3.077754e-05 -3.7202154e-05 -2.5036101e-05 -3.0094366e-05 -198.19172 0 17376 -198.19172 -198.19172 4.9474065e-08 2.42609e-06 1.6264959e-07 -2.4403174e-06 -198.19172 0 Loop time of 2.24624 on 1 procs for 145 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191722791 -198.191722791 -198.191722791 Force two-norm initial, final = 7.67963e-06 1.43111e-08 Force max component initial, final = 2.73797e-06 9.94238e-09 Final line search alpha, max atom move = 1 9.94238e-09 Iterations, force evaluations = 145 289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1449 | 2.1449 | 2.1449 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043913 | 0.043913 | 0.043913 | 0.0 | 1.95 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.02 Other | | 0.05704 | | | 2.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17376 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17376 -198.19172 -198.19172 0.00013422577 0.00059326204 -0.0002834635 9.2878775e-05 -198.19172 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 17376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17376 -198.19172 -198.19172 0.00013422577 0.00059326204 -0.0002834635 9.2878775e-05 -198.19172 0 17400 -198.19172 -198.19172 3.2665826e-05 -0.00095656721 0.0011957963 -0.00014123157 -198.19172 0 17500 -198.19172 -198.19172 4.2636914e-09 3.6538944e-07 -4.081691e-07 5.5570736e-08 -198.19172 0 17600 -198.19172 -198.19172 4.0617597e-09 -3.667875e-11 5.7028898e-09 6.5190681e-09 -198.19172 0 17649 -198.19172 -198.19172 4.0189877e-10 2.7643389e-10 3.1223232e-10 6.170301e-10 -198.19172 0 Loop time of 4.23538 on 1 procs for 273 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.19172281 -198.19172281 -198.19172281 Force two-norm initial, final = 7.81756e-06 3.82601e-12 Force max component initial, final = 2.76146e-06 2.51391e-12 Final line search alpha, max atom move = 1 2.51391e-12 Iterations, force evaluations = 273 546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9889 | 3.9889 | 3.9889 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045758 | 0.045758 | 0.045758 | 0.0 | 1.08 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.01 Other | | 0.2 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 17649 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17649 -198.19172 -198.19172 -6.5225311e-05 -0.00030842654 0.00015028449 -3.7533875e-05 -198.19172 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 17649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17649 -198.19172 -198.19172 -6.5225311e-05 -0.00030842654 0.00015028449 -3.7533875e-05 -198.19172 0 17700 -198.19172 -198.19172 -2.9340479e-07 -1.3886364e-07 -1.6026267e-07 -5.8108806e-07 -198.19172 0 17800 -198.19172 -198.19172 -5.5383581e-08 1.7144435e-07 -2.7014301e-07 -6.7452082e-08 -198.19172 0 17900 -198.19172 -198.19172 1.6320324e-08 2.0387403e-07 -1.5239781e-07 -2.5152465e-09 -198.19172 0 18000 -198.19172 -198.19172 -6.4717228e-08 -1.3542306e-07 1.0948529e-08 -6.9677149e-08 -198.19172 0 18100 -198.19172 -198.19172 -2.1623943e-09 -3.1204937e-09 2.7203061e-09 -6.0869953e-09 -198.19172 0 18200 -198.19172 -198.19172 -1.822952e-10 -3.9848047e-10 -2.706813e-10 1.2227616e-10 -198.19172 0 18247 -198.19172 -198.19172 -2.601935e-10 -4.4570633e-11 -5.7530693e-11 -6.7847917e-10 -198.19172 0 Loop time of 9.25457 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191722795 -198.191722795 -198.191722795 Force two-norm initial, final = 3.92804e-06 2.9604e-12 Force max component initial, final = 1.38359e-06 2.76427e-12 Final line search alpha, max atom move = 1 2.76427e-12 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7997 | 8.7997 | 8.7997 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099187 | 0.099187 | 0.099187 | 0.0 | 1.07 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0012879 | 0.0012879 | 0.0012879 | 0.0 | 0.01 Other | | 0.3541 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 18247 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18247 -198.19172 -198.19172 -6.8944929e-05 -0.00028244809 0.00013336969 -5.7756384e-05 -198.19172 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: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 18247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18247 -198.19172 -198.19172 -6.8944929e-05 -0.00028244809 0.00013336969 -5.7756384e-05 -198.19172 0 18300 -198.19172 -198.19172 6.0700848e-05 0.0001193327 1.7858684e-05 4.4911161e-05 -198.19172 0 18400 -198.19172 -198.19172 2.5128044e-05 2.8954153e-05 2.9724043e-05 1.6705937e-05 -198.19172 0 18500 -198.19172 -198.19172 2.748242e-06 4.766735e-07 4.7124593e-06 3.0555932e-06 -198.19172 0 18600 -198.19172 -198.19172 -1.7087531e-08 -4.1704161e-07 -6.2219551e-07 9.8797452e-07 -198.19172 0 18700 -198.19172 -198.19172 -1.2943733e-09 2.8366753e-09 6.4916212e-09 -1.3211416e-08 -198.19172 0 18800 -198.19172 -198.19172 -4.0914843e-10 -5.0497608e-10 -4.517675e-10 -2.7070171e-10 -198.19172 0 18809 -198.19172 -198.19172 1.0912744e-09 -1.5235172e-09 1.0887828e-09 3.7085576e-09 -198.19172 0 Loop time of 8.67238 on 1 procs for 562 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -198.191722791 -198.191722791 -198.191722791 Force two-norm initial, final = 3.88856e-06 1.70381e-11 Force max component initial, final = 1.37775e-06 1.51095e-11 Final line search alpha, max atom move = 1 1.51095e-11 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1755 | 8.1755 | 8.1755 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1655 | 0.1655 | 0.1655 | 0.0 | 1.91 Output | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.00 Modify | 0.0012298 | 0.0012298 | 0.0012298 | 0.0 | 0.01 Other | | 0.3299 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7120 ave 7120 max 7120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:05:16 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 ***********************************************************